Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8256. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chl ero-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(1,7)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=1,102=7/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=7/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=1,102=7/23(-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 -1.73375 0.01548 0. C -1.73347 -1.44436 0.00059 C -0.58762 -2.12753 0.58721 C 0.46343 -1.43751 1.09211 C 0.46306 0.01048 1.09164 C -0.58832 0.69962 0.58623 C -2.87509 0.69834 -0.34589 C -2.87448 -2.12812 -0.3446 H -0.60508 -3.21728 0.58743 H 1.33035 -1.94499 1.51401 H 1.32971 0.51867 1.51325 H -0.60635 1.78937 0.58573 H -3.56716 0.37703 -1.11854 S -4.20053 -0.71387 1.01588 H -2.99176 1.75075 -0.11372 O -5.51545 -0.71415 0.46483 O -3.81178 -0.71322 2.38572 H -2.99049 -3.18041 -0.1116 H -3.56723 -1.80775 -1.11698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733746 0.015480 0.000000 2 6 0 -1.733468 -1.444360 0.000586 3 6 0 -0.587618 -2.127526 0.587210 4 6 0 0.463428 -1.437510 1.092113 5 6 0 0.463062 0.010481 1.091643 6 6 0 -0.588316 0.699625 0.586231 7 6 0 -2.875089 0.698338 -0.345894 8 6 0 -2.874475 -2.128121 -0.344603 9 1 0 -0.605084 -3.217278 0.587432 10 1 0 1.330350 -1.944985 1.514014 11 1 0 1.329708 0.518674 1.513245 12 1 0 -0.606345 1.789368 0.585727 13 1 0 -3.567161 0.377026 -1.118537 14 16 0 -4.200529 -0.713865 1.015878 15 1 0 -2.991763 1.750746 -0.113722 16 8 0 -5.515451 -0.714148 0.464826 17 8 0 -3.811782 -0.713218 2.385719 18 1 0 -2.990488 -3.180412 -0.111601 19 1 0 -3.567231 -1.807748 -1.116980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500180 1.457332 0.000000 4 C 2.851572 2.453127 1.354897 0.000000 5 C 2.453095 2.851616 2.435047 1.447991 0.000000 6 C 1.457303 2.500205 2.827151 2.435042 1.354901 7 C 1.374264 2.452448 3.753494 4.216089 3.699042 8 C 2.452558 1.374257 2.469411 3.699012 4.216109 9 H 3.474144 2.181943 1.089892 2.136351 3.437091 10 H 3.940095 3.453704 2.137964 1.089534 2.180466 11 H 3.453674 3.940138 3.396477 2.180470 1.089534 12 H 2.181923 3.474161 3.916939 3.437089 2.136357 13 H 2.177901 2.816436 4.249709 4.942182 4.611068 14 S 2.765677 2.766014 3.903245 4.720378 4.720116 15 H 2.146320 3.435851 4.616515 4.853592 4.051820 16 O 3.879396 3.879707 5.127978 6.055059 6.054800 17 O 3.246674 3.246970 3.953497 4.524979 4.524673 18 H 3.435925 2.146290 2.714901 4.051687 4.853514 19 H 2.816642 2.178002 3.447407 4.611223 4.942392 6 7 8 9 10 6 C 0.000000 7 C 2.469451 0.000000 8 C 3.753548 2.826459 0.000000 9 H 3.916939 4.621263 2.684229 0.000000 10 H 3.396472 5.303973 4.600929 2.494632 0.000000 11 H 2.137970 4.600978 5.303987 4.307887 2.463659 12 H 1.089892 2.684299 4.621325 5.006646 4.307888 13 H 3.447292 1.085902 2.711927 4.960166 6.025585 14 S 3.902644 2.367600 2.368427 4.402030 5.688094 15 H 2.715022 1.084011 3.887502 5.555998 5.915117 16 O 5.127392 3.102240 3.103103 5.512930 7.034255 17 O 3.952849 3.214280 3.214833 4.448265 5.358978 18 H 4.616502 3.887533 1.084004 2.485992 4.778969 19 H 4.249915 2.711845 1.085871 3.696770 5.561229 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561085 3.696709 0.000000 14 S 5.687710 4.401064 2.479299 0.000000 15 H 4.779135 2.486150 1.796620 2.968403 0.000000 16 O 7.033863 5.511944 2.737432 1.425720 3.574832 17 O 5.358515 4.447216 3.678081 1.423934 3.604269 18 H 5.915019 5.555998 3.741903 2.969724 4.931159 19 H 6.025806 4.960373 2.184775 2.479260 3.741733 16 17 18 19 16 O 0.000000 17 O 2.567551 0.000000 18 H 3.576334 3.605298 0.000000 19 H 2.737450 3.677866 1.796559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053557 0.7010905 0.6545996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7103281434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175526380E-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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.43D-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=8.98D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.69D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14855 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 0.22059 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 3.948839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125518 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172158 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 4.412628 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 0.844513 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 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.824281 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.659618 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834114 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672876 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 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 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824301 Mulliken charges: 1 1 C 0.051161 2 C 0.051264 3 C -0.172185 4 C -0.125510 5 C -0.125518 6 C -0.172158 7 C -0.412628 8 C -0.412643 9 H 0.155487 10 H 0.150227 11 H 0.150228 12 H 0.155485 13 H 0.175719 14 S 1.340382 15 H 0.165886 16 O -0.672876 17 O -0.643907 18 H 0.165886 19 H 0.175699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051161 2 C 0.051264 3 C -0.016698 4 C 0.024717 5 C 0.024710 6 C -0.016673 7 C -0.071023 8 C -0.071058 14 S 1.340382 16 O -0.672876 17 O -0.643907 APT charges: 1 1 C 0.051161 2 C 0.051264 3 C -0.172185 4 C -0.125510 5 C -0.125518 6 C -0.172158 7 C -0.412628 8 C -0.412643 9 H 0.155487 10 H 0.150227 11 H 0.150228 12 H 0.155485 13 H 0.175719 14 S 1.340382 15 H 0.165886 16 O -0.672876 17 O -0.643907 18 H 0.165886 19 H 0.175699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051161 2 C 0.051264 3 C -0.016698 4 C 0.024717 5 C 0.024710 6 C -0.016673 7 C -0.071023 8 C -0.071058 14 S 1.340382 16 O -0.672876 17 O -0.643907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= -0.0006 Z= -1.9528 Tot= 3.7684 N-N= 3.377103281434D+02 E-N=-6.035194297221D+02 KE=-3.434124336769D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.064 0.013 83.332 27.279 0.002 56.604 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023213 -0.000016515 0.000003165 2 6 0.000014334 -0.000009707 0.000001332 3 6 -0.000010589 -0.000003276 -0.000001309 4 6 0.000007712 0.000005525 0.000003287 5 6 0.000008668 -0.000005966 0.000002184 6 6 -0.000007470 0.000005339 0.000001024 7 6 -0.000021116 0.000029242 -0.000011765 8 6 -0.000003886 0.000002483 -0.000000766 9 1 -0.000000352 -0.000000133 -0.000001075 10 1 0.000000351 0.000000283 0.000000908 11 1 0.000000071 -0.000000414 0.000000784 12 1 -0.000000019 0.000000310 -0.000000986 13 1 -0.000004394 -0.000000430 0.000003319 14 16 -0.000009688 -0.000016965 0.000012732 15 1 -0.000001235 0.000003418 -0.000006052 16 8 0.000002461 0.000000487 -0.000001837 17 8 0.000002942 0.000004624 -0.000000376 18 1 -0.000005436 -0.000000531 0.000000536 19 1 0.000004434 0.000002226 -0.000005105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029242 RMS 0.000008121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 1 7 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 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 0.701621 0.726728 -0.663692 2 6 0 0.701896 -0.727516 -0.663109 3 6 0 1.844395 -1.412804 -0.079739 4 6 0 2.897049 -0.722281 0.426228 5 6 0 2.896685 0.723339 0.425758 6 6 0 1.843700 1.412989 -0.080721 7 6 0 -0.454180 1.403695 -0.998849 8 6 0 -0.453562 -1.405383 -0.997579 9 1 0 1.827204 -2.502424 -0.079367 10 1 0 3.763125 -1.231349 0.847873 11 1 0 3.762484 1.233123 0.847104 12 1 0 1.825950 2.502600 -0.081077 13 1 0 -1.125687 1.094042 -1.795096 14 16 0 -1.759057 0.000173 0.341389 15 1 0 -0.572737 2.454466 -0.759402 16 8 0 -3.080221 -0.000104 -0.199063 17 8 0 -1.379606 0.000825 1.716061 18 1 0 -0.571482 -2.456022 -0.757276 19 1 0 -1.125756 -1.096667 -1.793564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454244 0.000000 3 C 2.494901 1.454388 0.000000 4 C 2.847360 2.450588 1.356800 0.000000 5 C 2.450555 2.847404 2.434327 1.445620 0.000000 6 C 1.454358 2.494926 2.825794 2.434321 1.356804 7 C 1.380757 2.447712 3.749784 4.216795 3.704145 8 C 2.447821 1.380745 2.474488 3.704113 4.216812 9 H 3.469264 2.181140 1.089755 2.137546 3.435765 10 H 3.935950 3.450803 2.138905 1.089506 2.179382 11 H 3.450772 3.935994 3.396916 2.179385 1.089505 12 H 2.181119 3.469281 3.915448 3.435764 2.137552 13 H 2.180378 2.817717 4.248307 4.941226 4.609674 14 S 2.755541 2.755873 3.893420 4.712585 4.712326 15 H 2.149006 3.429135 4.610884 4.851480 4.054417 16 O 3.878980 3.879287 5.124627 6.053122 6.052865 17 O 3.243712 3.244007 3.951889 4.525079 4.524774 18 H 3.429205 2.148975 2.717319 4.054288 4.851400 19 H 2.817922 2.180485 3.443681 4.609838 4.941441 6 7 8 9 10 6 C 0.000000 7 C 2.474530 0.000000 8 C 3.749836 2.809079 0.000000 9 H 3.915448 4.616051 2.692305 0.000000 10 H 3.396911 5.304668 4.606130 2.494633 0.000000 11 H 2.138911 4.606180 5.304679 4.307896 2.464473 12 H 1.089756 2.692376 4.616112 5.005025 4.307897 13 H 3.443555 1.086654 2.708304 4.959623 6.024385 14 S 3.892825 2.338551 2.339389 4.393324 5.680464 15 H 2.717435 1.084209 3.869027 5.549137 5.913397 16 O 5.124045 3.083245 3.084116 5.509877 7.031602 17 O 3.951245 3.192992 3.193559 4.446735 5.359076 18 H 4.610865 3.869048 1.084201 2.493073 4.781752 19 H 4.248515 2.708209 1.086620 3.692506 5.558461 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 5.558308 3.692433 0.000000 14 S 5.680082 4.392368 2.482394 0.000000 15 H 4.781912 2.493219 1.796990 2.939839 0.000000 16 O 7.031211 5.508898 2.750396 1.427432 3.553360 17 O 5.358614 4.445691 3.686166 1.426080 3.577612 18 H 5.913298 5.549131 3.739942 2.941137 4.910488 19 H 6.024611 4.959829 2.190709 2.482368 3.739768 16 17 18 19 16 O 0.000000 17 O 2.561208 0.000000 18 H 3.554842 3.578625 0.000000 19 H 2.750421 3.685973 1.796931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208104 0.7029440 0.6560527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0012194852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 4.597984 1.349347 -1.257612 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369956662968E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.59D-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=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.34D-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=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=6.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=3.95D-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 0.001071016 -0.000987941 0.000641797 2 6 0.001061717 0.000963337 0.000638963 3 6 -0.000533965 0.000135981 -0.000494047 4 6 0.000238360 0.000532649 0.000000258 5 6 0.000239828 -0.000532933 -0.000000601 6 6 -0.000530127 -0.000134304 -0.000492399 7 6 -0.003575511 -0.001974037 0.002764359 8 6 -0.003557772 0.002007233 0.002770796 9 1 -0.000018643 0.000016514 -0.000016580 10 1 -0.000014629 -0.000004365 -0.000003573 11 1 -0.000014903 0.000004208 -0.000003701 12 1 -0.000018201 -0.000016330 -0.000016573 13 1 0.000358920 0.000211884 -0.000124371 14 16 0.005018393 -0.000020526 -0.005380726 15 1 -0.000222369 -0.000199015 0.000288347 16 8 0.000669317 0.000000534 0.000505181 17 8 -0.000312420 0.000004396 -0.001238910 18 1 -0.000227039 0.000202565 0.000295048 19 1 0.000368029 -0.000209851 -0.000133269 ------------------------------------------------------------------- Cartesian Forces: Max 0.005380726 RMS 0.001405938 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 = 0.000004823 at pt 43 Maximum DWI gradient std dev = 0.055184786 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # 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 0.704593 0.723406 -0.661450 2 6 0 0.704878 -0.724206 -0.660852 3 6 0 1.842923 -1.412056 -0.081433 4 6 0 2.897670 -0.720662 0.426065 5 6 0 2.897306 0.721717 0.425591 6 6 0 1.842230 1.412231 -0.082430 7 6 0 -0.467306 1.394902 -0.986656 8 6 0 -0.466706 -1.396504 -0.985383 9 1 0 1.826223 -2.501509 -0.080314 10 1 0 3.762470 -1.231795 0.847717 11 1 0 3.761821 1.233569 0.846948 12 1 0 1.824972 2.501676 -0.082041 13 1 0 -1.114947 1.099478 -1.808087 14 16 0 -1.751116 0.000136 0.332874 15 1 0 -0.584576 2.444976 -0.742885 16 8 0 -3.078214 -0.000105 -0.197464 17 8 0 -1.380624 0.000839 1.712309 18 1 0 -0.583531 -2.446383 -0.740595 19 1 0 -1.114818 -1.102013 -1.806751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447612 0.000000 3 C 2.488456 1.450521 0.000000 4 C 2.842114 2.447395 1.359438 0.000000 5 C 2.447377 2.842146 2.433471 1.442379 0.000000 6 C 1.450504 2.488474 2.824287 2.433465 1.359441 7 C 1.389248 2.443518 3.746411 4.218347 3.710557 8 C 2.443541 1.389213 2.480273 3.710522 4.218327 9 H 3.463503 2.180194 1.089582 2.139120 3.433998 10 H 3.930777 3.447071 2.140204 1.089460 2.177821 11 H 3.447054 3.930808 3.397557 2.177824 1.089459 12 H 2.180186 3.463517 3.913773 3.433994 2.139122 13 H 2.183330 2.820236 4.247132 4.940187 4.607624 14 S 2.746325 2.746646 3.883690 4.705257 4.705008 15 H 2.152299 3.422446 4.605102 4.849098 4.056903 16 O 3.879223 3.879540 5.121002 6.051379 6.051120 17 O 3.241136 3.241436 3.950321 4.525350 4.525041 18 H 3.422439 2.152266 2.718825 4.056843 4.849028 19 H 2.820305 2.183372 3.438180 4.607707 4.940291 6 7 8 9 10 6 C 0.000000 7 C 2.480298 0.000000 8 C 3.746398 2.791407 0.000000 9 H 3.913773 4.611263 2.701427 0.000000 10 H 3.397553 5.306172 4.612300 2.494487 0.000000 11 H 2.140209 4.612336 5.306144 4.307802 2.465364 12 H 1.089582 2.701447 4.611250 5.003186 4.307801 13 H 3.438110 1.086952 2.706840 4.960120 6.023066 14 S 3.883120 2.309697 2.310436 4.384781 5.672948 15 H 2.718851 1.084358 3.850931 5.542442 5.911469 16 O 5.120419 3.063610 3.064429 5.506746 7.028827 17 O 3.949671 3.172062 3.172595 4.445122 5.358948 18 H 4.605041 3.850913 1.084350 2.499185 4.783898 19 H 4.247215 2.706734 1.086932 3.686312 5.554365 11 12 13 14 15 11 H 0.000000 12 H 2.494494 0.000000 13 H 5.554283 3.686262 0.000000 14 S 5.672574 4.383864 2.489372 0.000000 15 H 4.783957 2.499170 1.796195 2.914673 0.000000 16 O 7.028430 5.505766 2.767237 1.429142 3.534704 17 O 5.358471 4.444066 3.697402 1.428323 3.554642 18 H 5.911381 5.542371 3.740999 2.915655 4.891360 19 H 6.023178 4.960198 2.201491 2.489498 3.740869 16 17 18 19 16 O 0.000000 17 O 2.555200 0.000000 18 H 3.535918 3.555418 0.000000 19 H 2.767477 3.697394 1.796187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360701 0.7046486 0.6574637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2751400455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000057 0.000002 0.000045 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263478379441E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.83D-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=3.54D-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=5.70D-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=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002111129 -0.001976396 0.001448762 2 6 0.002109903 0.001979060 0.001449025 3 6 -0.001059737 0.000384645 -0.001118415 4 6 0.000484816 0.001130488 -0.000035478 5 6 0.000485271 -0.001131029 -0.000035749 6 6 -0.001057603 -0.000386489 -0.001122077 7 6 -0.008001548 -0.004958204 0.006705836 8 6 -0.008008419 0.004975057 0.006698011 9 1 -0.000046184 0.000042672 -0.000038943 10 1 -0.000036012 -0.000017604 -0.000003937 11 1 -0.000036072 0.000017572 -0.000003959 12 1 -0.000045807 -0.000042759 -0.000039400 13 1 0.000712541 0.000392462 -0.000448489 14 16 0.011921377 -0.000020980 -0.012767556 15 1 -0.000535964 -0.000452466 0.000725462 16 8 0.001571422 -0.000000710 0.001176522 17 8 -0.000746831 0.000001981 -0.002868325 18 1 -0.000538536 0.000455147 0.000726154 19 1 0.000716254 -0.000392446 -0.000447443 ------------------------------------------------------------------- Cartesian Forces: Max 0.012767556 RMS 0.003292445 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 = 0.000005583 at pt 69 Maximum DWI gradient std dev = 0.025408020 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48844 # 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 0.707997 0.720049 -0.658957 2 6 0 0.708281 -0.720843 -0.658359 3 6 0 1.841275 -1.411325 -0.083333 4 6 0 2.898430 -0.718784 0.425960 5 6 0 2.898067 0.719838 0.425486 6 6 0 1.840585 1.411497 -0.084335 7 6 0 -0.480845 1.386148 -0.974690 8 6 0 -0.480253 -1.387727 -0.973428 9 1 0 1.825273 -2.500600 -0.081091 10 1 0 3.761714 -1.232261 0.847725 11 1 0 3.761064 1.234034 0.846956 12 1 0 1.824029 2.500766 -0.082825 13 1 0 -1.102873 1.106259 -1.821351 14 16 0 -1.743350 0.000125 0.324553 15 1 0 -0.595452 2.435963 -0.727811 16 8 0 -3.076172 -0.000106 -0.195956 17 8 0 -1.381579 0.000840 1.708629 18 1 0 -0.594451 -2.437330 -0.725506 19 1 0 -1.102721 -1.108782 -1.820039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440892 0.000000 3 C 2.481616 1.446063 0.000000 4 C 2.836420 2.443871 1.362560 0.000000 5 C 2.443854 2.836449 2.432603 1.438621 0.000000 6 C 1.446045 2.481631 2.822822 2.432598 1.362563 7 C 1.398829 2.439979 3.743343 4.220434 3.717729 8 C 2.439989 1.398790 2.486427 3.717697 4.220406 9 H 3.457573 2.179093 1.089395 2.140943 3.432015 10 H 3.925148 3.442861 2.141732 1.089405 2.175973 11 H 3.442843 3.925176 3.398375 2.175976 1.089403 12 H 2.179084 3.457585 3.912129 3.432011 2.140944 13 H 2.186222 2.823318 4.245815 4.938786 4.604901 14 S 2.737642 2.737956 3.874029 4.698217 4.697971 15 H 2.155941 3.416133 4.599415 4.846734 4.059539 16 O 3.879811 3.880124 5.117178 6.049723 6.049466 17 O 3.238681 3.238978 3.948687 4.525658 4.525349 18 H 3.416114 2.155909 2.719895 4.059494 4.846665 19 H 2.823373 2.186258 3.431442 4.604978 4.938880 6 7 8 9 10 6 C 0.000000 7 C 2.486446 0.000000 8 C 3.743318 2.773875 0.000000 9 H 3.912128 4.606898 2.711126 0.000000 10 H 3.398371 5.308160 4.618988 2.494231 0.000000 11 H 2.141736 4.619018 5.308126 4.307673 2.466295 12 H 1.089396 2.711133 4.606871 5.001366 4.307671 13 H 3.431375 1.087239 2.706768 4.961045 6.021365 14 S 3.873468 2.281011 2.281732 4.376442 5.665528 15 H 2.719903 1.084526 3.833301 5.536046 5.909575 16 O 5.116599 3.043657 3.044463 5.503620 7.025963 17 O 3.948039 3.151286 3.151815 4.443445 5.358652 18 H 4.599344 3.833272 1.084515 2.504862 4.785751 19 H 4.245883 2.706662 1.087210 3.678892 5.549318 11 12 13 14 15 11 H 0.000000 12 H 2.494235 0.000000 13 H 5.549240 3.678841 0.000000 14 S 5.665158 4.375541 2.497728 0.000000 15 H 4.785787 2.504814 1.794830 2.891098 0.000000 16 O 7.025565 5.502647 2.785653 1.430854 3.517282 17 O 5.358174 4.442393 3.709499 1.430576 3.533279 18 H 5.909488 5.535961 3.743847 2.892019 4.873293 19 H 6.021466 4.961110 2.215041 2.497870 3.743728 16 17 18 19 16 O 0.000000 17 O 2.549332 0.000000 18 H 3.518441 3.534014 0.000000 19 H 2.785915 3.709518 1.794821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511892 0.7062818 0.6588291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5394598246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000010 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607902258366E-03 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=7.20D-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=7.79D-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=4.01D-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= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.61D-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 0.003435704 -0.003026638 0.002540147 2 6 0.003434417 0.003032613 0.002538858 3 6 -0.001731383 0.000670540 -0.001962676 4 6 0.000842127 0.001955450 -0.000063215 5 6 0.000843572 -0.001955861 -0.000062864 6 6 -0.001727994 -0.000672767 -0.001966507 7 6 -0.013397259 -0.008523281 0.011350374 8 6 -0.013403468 0.008541411 0.011338645 9 1 -0.000078065 0.000073191 -0.000057195 10 1 -0.000066592 -0.000036179 0.000007029 11 1 -0.000066591 0.000036087 0.000006968 12 1 -0.000077508 -0.000073262 -0.000057738 13 1 0.001153583 0.000664863 -0.000858288 14 16 0.019860098 -0.000024213 -0.021297025 15 1 -0.000858752 -0.000734623 0.001164954 16 8 0.002721557 -0.000001304 0.001877956 17 8 -0.001176949 0.000000613 -0.004805450 18 1 -0.000861593 0.000737383 0.001165941 19 1 0.001155096 -0.000664022 -0.000859912 ------------------------------------------------------------------- Cartesian Forces: Max 0.021297025 RMS 0.005516194 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 = 0.000003320 at pt 70 Maximum DWI gradient std dev = 0.010982943 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73268 # 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 0.711532 0.716945 -0.656262 2 6 0 0.711815 -0.717734 -0.655667 3 6 0 1.839527 -1.410629 -0.085385 4 6 0 2.899296 -0.716743 0.425881 5 6 0 2.898934 0.717797 0.425407 6 6 0 1.838841 1.410799 -0.086391 7 6 0 -0.494602 1.377352 -0.962826 8 6 0 -0.494015 -1.378914 -0.961576 9 1 0 1.824366 -2.499726 -0.081734 10 1 0 3.760875 -1.232758 0.847880 11 1 0 3.760225 1.234531 0.847110 12 1 0 1.823128 2.499891 -0.083475 13 1 0 -1.090068 1.113983 -1.834065 14 16 0 -1.735695 0.000116 0.316333 15 1 0 -0.605771 2.427231 -0.713714 16 8 0 -3.074035 -0.000107 -0.194547 17 8 0 -1.382449 0.000840 1.704905 18 1 0 -0.604801 -2.428567 -0.711397 19 1 0 -1.089903 -1.116500 -1.832775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434679 0.000000 3 C 2.474843 1.441201 0.000000 4 C 2.830690 2.440250 1.366009 0.000000 5 C 2.440233 2.830717 2.431758 1.434540 0.000000 6 C 1.441184 2.474856 2.821428 2.431753 1.366011 7 C 1.408858 2.437042 3.740442 4.222829 3.725358 8 C 2.437045 1.408817 2.492817 3.725328 4.222798 9 H 3.451876 2.177766 1.089208 2.142936 3.429918 10 H 3.919474 3.438411 2.143408 1.089345 2.173957 11 H 3.438394 3.919500 3.399338 2.173960 1.089344 12 H 2.177757 3.451888 3.910555 3.429915 2.142937 13 H 2.188749 2.826763 4.244299 4.936996 4.601555 14 S 2.729232 2.729541 3.864427 4.691378 4.691135 15 H 2.159553 3.410309 4.593850 4.844455 4.062354 16 O 3.880446 3.880757 5.113177 6.048072 6.047816 17 O 3.236151 3.236447 3.946963 4.525944 4.525636 18 H 3.410281 2.159521 2.720814 4.062319 4.844387 19 H 2.826813 2.188786 3.423659 4.601634 4.937089 6 7 8 9 10 6 C 0.000000 7 C 2.492832 0.000000 8 C 3.740410 2.756266 0.000000 9 H 3.910554 4.602789 2.721255 0.000000 10 H 3.399334 5.310407 4.625968 2.493884 0.000000 11 H 2.143412 4.625995 5.310367 4.307548 2.467289 12 H 1.089209 2.721255 4.602753 4.999617 4.307546 13 H 3.423590 1.087657 2.707591 4.962204 6.019275 14 S 3.863873 2.252408 2.253119 4.368260 5.658162 15 H 2.720808 1.084740 3.815844 5.529907 5.907766 16 O 5.112602 3.023428 3.024226 5.500468 7.022967 17 O 3.946319 3.130470 3.130999 4.441685 5.358175 18 H 4.593773 3.815806 1.084728 2.510456 4.787528 19 H 4.244365 2.707488 1.087626 3.670479 5.543417 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 5.543336 3.670424 0.000000 14 S 5.657795 4.367373 2.506341 0.000000 15 H 4.787550 2.510385 1.792861 2.868556 0.000000 16 O 7.022570 5.499502 2.804521 1.432533 3.500547 17 O 5.357696 4.440640 3.721408 1.432799 3.512879 18 H 5.907680 5.529812 3.747736 2.869434 4.855799 19 H 6.019375 4.962266 2.230483 2.506501 3.747627 16 17 18 19 16 O 0.000000 17 O 2.543497 0.000000 18 H 3.501666 3.513583 0.000000 19 H 2.804800 3.721453 1.792856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663086 0.7078863 0.6601650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8011967958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246721679008E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.97D-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=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004655896 -0.003720023 0.003774893 2 6 0.004654597 0.003728104 0.003772018 3 6 -0.002412203 0.000907302 -0.002884750 4 6 0.001248620 0.002831702 -0.000104924 5 6 0.001250924 -0.002831921 -0.000104004 6 6 -0.002407767 -0.000910050 -0.002888480 7 6 -0.018857298 -0.012188086 0.016063495 8 6 -0.018865059 0.012210474 0.016047160 9 1 -0.000104866 0.000098896 -0.000068281 10 1 -0.000101115 -0.000058407 0.000024855 11 1 -0.000101054 0.000058273 0.000024730 12 1 -0.000104153 -0.000098949 -0.000068913 13 1 0.001600888 0.000977038 -0.001202791 14 16 0.027747449 -0.000028490 -0.029882286 15 1 -0.001174324 -0.001010772 0.001578172 16 8 0.004043706 -0.000001988 0.002482589 17 8 -0.001499172 -0.000000865 -0.006937902 18 1 -0.001177673 0.001014178 0.001579390 19 1 0.001602604 -0.000976416 -0.001204972 ------------------------------------------------------------------- Cartesian Forces: Max 0.029882286 RMS 0.007756087 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 = 0.000002984 at pt 13 Maximum DWI gradient std dev = 0.007487526 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97693 # 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 0.714912 0.714314 -0.653406 2 6 0 0.715193 -0.715097 -0.652813 3 6 0 1.837768 -1.409987 -0.087534 4 6 0 2.900224 -0.714646 0.425789 5 6 0 2.899864 0.715700 0.425316 6 6 0 1.837084 1.410155 -0.088542 7 6 0 -0.508394 1.368417 -0.950925 8 6 0 -0.507813 -1.369963 -0.949687 9 1 0 1.823520 -2.498913 -0.082281 10 1 0 3.759975 -1.233300 0.848142 11 1 0 3.759326 1.235071 0.847370 12 1 0 1.822288 2.499078 -0.084026 13 1 0 -1.077035 1.122294 -1.845599 14 16 0 -1.728080 0.000109 0.308112 15 1 0 -0.615947 2.418564 -0.700045 16 8 0 -3.071748 -0.000108 -0.193229 17 8 0 -1.383224 0.000840 1.701020 18 1 0 -0.615005 -2.419871 -0.697717 19 1 0 -1.076856 -1.124808 -1.844330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429411 0.000000 3 C 2.468536 1.436171 0.000000 4 C 2.825275 2.436748 1.369603 0.000000 5 C 2.436731 2.825301 2.430968 1.430346 0.000000 6 C 1.436153 2.468549 2.820141 2.430963 1.369605 7 C 1.418748 2.434557 3.737573 4.225302 3.733136 8 C 2.434553 1.418706 2.499332 3.733107 4.225267 9 H 3.446741 2.176211 1.089032 2.145002 3.427813 10 H 3.914110 3.433962 2.145131 1.089291 2.171905 11 H 3.433945 3.914134 3.400406 2.171908 1.089289 12 H 2.176203 3.446751 3.909096 3.427809 2.145003 13 H 2.190627 2.830340 4.242560 4.934789 4.597619 14 S 2.720812 2.721118 3.854890 4.684648 4.684408 15 H 2.162829 3.404996 4.588430 4.842310 4.065355 16 O 3.880845 3.881153 5.109039 6.046338 6.046084 17 O 3.233348 3.233643 3.945142 4.526153 4.525847 18 H 3.404961 2.162799 2.721816 4.065328 4.842242 19 H 2.830389 2.190666 3.415069 4.597700 4.934883 6 7 8 9 10 6 C 0.000000 7 C 2.499343 0.000000 8 C 3.737535 2.738380 0.000000 9 H 3.909096 4.598762 2.731672 0.000000 10 H 3.400402 5.312678 4.633020 2.493455 0.000000 11 H 2.145134 4.633043 5.312635 4.307462 2.468371 12 H 1.089033 2.731664 4.598719 4.997991 4.307460 13 H 3.414997 1.088288 2.708878 4.963431 6.016787 14 S 3.854344 2.223753 2.224456 4.360204 5.650812 15 H 2.721799 1.085043 3.798283 5.523967 5.906072 16 O 5.108467 3.002956 3.003747 5.497271 7.019804 17 O 3.944501 3.109407 3.109934 4.439834 5.357517 18 H 4.588347 3.798237 1.085028 2.516230 4.789371 19 H 4.242626 2.708781 1.088255 3.661306 5.536796 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536713 3.661249 0.000000 14 S 5.650448 4.359328 2.514286 0.000000 15 H 4.789380 2.516139 1.790311 2.846427 0.000000 16 O 7.019408 5.496312 2.822941 1.434150 3.483934 17 O 5.357039 4.438794 3.732281 1.434963 3.492738 18 H 5.905985 5.523864 3.752071 2.847267 4.838436 19 H 6.016888 4.963492 2.247103 2.514466 3.751975 16 17 18 19 16 O 0.000000 17 O 2.537576 0.000000 18 H 3.485018 3.493413 0.000000 19 H 2.823239 3.732352 1.790312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815840 0.7095046 0.6614878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0671367996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651681550227E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=5.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.06D-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=5.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338566 -0.003805496 0.004956775 2 6 0.005337686 0.003815263 0.004952900 3 6 -0.002928260 0.001032673 -0.003701733 4 6 0.001611765 0.003530441 -0.000191396 5 6 0.001614764 -0.003530521 -0.000190056 6 6 -0.002922977 -0.001035837 -0.003705224 7 6 -0.023429321 -0.015498301 0.020264794 8 6 -0.023439968 0.015525984 0.020245450 9 1 -0.000119669 0.000112755 -0.000073876 10 1 -0.000132756 -0.000081237 0.000043380 11 1 -0.000132638 0.000081067 0.000043180 12 1 -0.000118824 -0.000112783 -0.000074587 13 1 0.001950668 0.001255691 -0.001364064 14 16 0.034587944 -0.000033160 -0.037524989 15 1 -0.001469325 -0.001258076 0.001946412 16 8 0.005420532 -0.000002817 0.002906242 17 8 -0.001647840 -0.000002479 -0.009114388 18 1 -0.001473198 0.001262138 0.001947846 19 1 0.001952851 -0.001255304 -0.001366667 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524989 RMS 0.009706172 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005917869 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22119 # 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 0.717929 0.712242 -0.650413 2 6 0 0.718210 -0.713018 -0.649822 3 6 0 1.836070 -1.409417 -0.089728 4 6 0 2.901179 -0.712583 0.425651 5 6 0 2.900820 0.713636 0.425179 6 6 0 1.835389 1.409583 -0.090738 7 6 0 -0.522082 1.359294 -0.938896 8 6 0 -0.521507 -1.360823 -0.937668 9 1 0 1.822758 -2.498187 -0.082765 10 1 0 3.759037 -1.233890 0.848468 11 1 0 3.758389 1.235660 0.847695 12 1 0 1.821532 2.498351 -0.084516 13 1 0 -1.064226 1.130889 -1.855491 14 16 0 -1.720461 0.000101 0.299813 15 1 0 -0.626278 2.409815 -0.686395 16 8 0 -3.069277 -0.000109 -0.191995 17 8 0 -1.383895 0.000838 1.696889 18 1 0 -0.625362 -2.411093 -0.684057 19 1 0 -1.064033 -1.133401 -1.854240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425260 0.000000 3 C 2.462933 1.431183 0.000000 4 C 2.820393 2.433515 1.373190 0.000000 5 C 2.433498 2.820418 2.430263 1.426219 0.000000 6 C 1.431167 2.462946 2.819001 2.430258 1.373192 7 C 1.428120 2.432358 3.734665 4.227691 3.740833 8 C 2.432347 1.428077 2.505899 3.740806 4.227654 9 H 3.442342 2.174489 1.088873 2.147058 3.425789 10 H 3.909272 3.429695 2.146817 1.089245 2.169923 11 H 3.429677 3.909295 3.401545 2.169926 1.089244 12 H 2.174481 3.442352 3.907799 3.425785 2.147058 13 H 2.191702 2.833851 4.240612 4.932183 4.593163 14 S 2.712162 2.712465 3.845438 4.677960 4.677723 15 H 2.165628 3.400158 4.583198 4.840348 4.068543 16 O 3.880789 3.881096 5.104805 6.044456 6.044204 17 O 3.230106 3.230401 3.943221 4.526243 4.525938 18 H 3.400116 2.165599 2.723092 4.068523 4.840279 19 H 2.833900 2.191743 3.405919 4.593245 4.932278 6 7 8 9 10 6 C 0.000000 7 C 2.505907 0.000000 8 C 3.734622 2.720117 0.000000 9 H 3.907798 4.594713 2.742268 0.000000 10 H 3.401541 5.314814 4.639983 2.492953 0.000000 11 H 2.146819 4.640002 5.314767 4.307439 2.469551 12 H 1.088874 2.742252 4.594663 4.996538 4.307436 13 H 3.405847 1.089144 2.710271 4.964617 6.013937 14 S 3.844898 2.194975 2.195670 4.352265 5.643461 15 H 2.723064 1.085453 3.780453 5.518209 5.904522 16 O 5.104237 2.982288 2.983069 5.494026 7.016455 17 O 3.942583 3.087958 3.088482 4.437895 5.356689 18 H 4.583110 3.780401 1.085437 2.522386 4.791387 19 H 4.240679 2.710184 1.089110 3.651620 5.529623 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529539 3.651562 0.000000 14 S 5.643100 4.351400 2.520845 0.000000 15 H 4.791385 2.522275 1.787242 2.824281 0.000000 16 O 7.016060 5.493075 2.840177 1.435680 3.467046 17 O 5.356211 4.436861 3.741470 1.437045 3.472347 18 H 5.904435 5.518097 3.756394 2.825084 4.820909 19 H 6.014039 4.964679 2.264291 2.521046 3.756311 16 17 18 19 16 O 0.000000 17 O 2.531480 0.000000 18 H 3.468096 3.472994 0.000000 19 H 2.840495 3.741567 1.787249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971345 0.7111672 0.6628093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3421903927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113549245266E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=4.32D-04 Max=5.58D-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= 36 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=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005336984 -0.003358646 0.005969959 2 6 0.005336622 0.003369628 0.005965759 3 6 -0.003197897 0.001028536 -0.004304989 4 6 0.001873083 0.003932777 -0.000337367 5 6 0.001876602 -0.003932818 -0.000335808 6 6 -0.003191956 -0.001031891 -0.004308164 7 6 -0.026658064 -0.018182651 0.023657291 8 6 -0.026672512 0.018216138 0.023636732 9 1 -0.000120593 0.000113056 -0.000077244 10 1 -0.000156763 -0.000101824 0.000057427 11 1 -0.000156592 0.000101618 0.000057149 12 1 -0.000119641 -0.000113046 -0.000078018 13 1 0.002146171 0.001457085 -0.001318476 14 16 0.039891025 -0.000037824 -0.043709514 15 1 -0.001731640 -0.001463496 0.002261875 16 8 0.006742887 -0.000003785 0.003124721 17 8 -0.001610594 -0.000004182 -0.011203518 18 1 -0.001735969 0.001468172 0.002263461 19 1 0.002148849 -0.001456848 -0.001321274 ------------------------------------------------------------------- Cartesian Forces: Max 0.043709514 RMS 0.011218976 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004698194 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46545 # 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 0.720470 0.710712 -0.647290 2 6 0 0.720751 -0.711483 -0.646702 3 6 0 1.834476 -1.408938 -0.091928 4 6 0 2.902133 -0.710615 0.425443 5 6 0 2.901776 0.711669 0.424972 6 6 0 1.833798 1.409103 -0.092939 7 6 0 -0.535568 1.349987 -0.926693 8 6 0 -0.535001 -1.351498 -0.925475 9 1 0 1.822101 -2.497567 -0.083221 10 1 0 3.758084 -1.234525 0.848820 11 1 0 3.757437 1.236293 0.848046 12 1 0 1.820881 2.497732 -0.084976 13 1 0 -1.052014 1.139542 -1.863460 14 16 0 -1.712821 0.000094 0.291399 15 1 0 -0.636928 2.400916 -0.672509 16 8 0 -3.066602 -0.000111 -0.190846 17 8 0 -1.384451 0.000836 1.692456 18 1 0 -0.636038 -2.402166 -0.670162 19 1 0 -1.051806 -1.142054 -1.862228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422195 0.000000 3 C 2.458120 1.426395 0.000000 4 C 2.816129 2.430622 1.376669 0.000000 5 C 2.430606 2.816153 2.429668 1.422284 0.000000 6 C 1.426379 2.458132 2.818041 2.429663 1.376671 7 C 1.436791 2.430307 3.731703 4.229910 3.748304 8 C 2.430289 1.436748 2.512473 3.748279 4.229870 9 H 3.438723 2.172689 1.088734 2.149047 3.423909 10 H 3.905047 3.425719 2.148417 1.089211 2.168082 11 H 3.425702 3.905069 3.402731 2.168085 1.089210 12 H 2.172681 3.438733 3.906700 3.423905 2.149047 13 H 2.191955 2.837163 4.238503 4.929243 4.588296 14 S 2.703149 2.703450 3.836095 4.671281 4.671047 15 H 2.167938 3.395730 4.578198 4.838603 4.071910 16 O 3.880145 3.880450 5.100505 6.042386 6.042136 17 O 3.226302 3.226597 3.941190 4.526178 4.525875 18 H 3.395680 2.167910 2.724756 4.071897 4.838534 19 H 2.837212 2.191997 3.396441 4.588377 4.929339 6 7 8 9 10 6 C 0.000000 7 C 2.512476 0.000000 8 C 3.731654 2.701486 0.000000 9 H 3.906699 4.590612 2.752961 0.000000 10 H 3.402727 5.316728 4.646761 2.492390 0.000000 11 H 2.148418 4.646775 5.316678 4.307493 2.470818 12 H 1.088735 2.752936 4.590555 4.995299 4.307489 13 H 3.396369 1.090200 2.711531 4.965718 6.010799 14 S 3.835561 2.166076 2.166759 4.344459 5.636115 15 H 2.724717 1.085972 3.762313 5.512642 5.903135 16 O 5.099941 2.961481 2.962252 5.490746 7.012918 17 O 3.940556 3.066065 3.066584 4.435879 5.355698 18 H 4.578105 3.762254 1.085954 2.529041 4.793642 19 H 4.238572 2.711456 1.090165 3.641651 5.522080 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.521997 3.641595 0.000000 14 S 5.635758 4.343605 2.525554 0.000000 15 H 4.793629 2.528912 1.783739 2.801894 0.000000 16 O 7.012525 5.489801 2.855698 1.437110 3.449674 17 O 5.355221 4.434851 3.748560 1.439023 3.451411 18 H 5.903047 5.512521 3.760411 2.802662 4.803083 19 H 6.010901 4.965782 2.281596 2.525777 3.760344 16 17 18 19 16 O 0.000000 17 O 2.525165 0.000000 18 H 3.450689 3.452029 0.000000 19 H 2.856038 3.748683 1.783751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130286 0.7128915 0.6641352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6291634464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000000 0.000000 0.000117 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167629989823E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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=7.81D-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= 30 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=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004759574 -0.002619735 0.006792968 2 6 0.004759541 0.002631568 0.006788957 3 6 -0.003238924 0.000911732 -0.004674511 4 6 0.002019734 0.004040710 -0.000539960 5 6 0.002023594 -0.004040850 -0.000538380 6 6 -0.003232475 -0.000915012 -0.004677368 7 6 -0.028547067 -0.020138155 0.026186706 8 6 -0.028565779 0.020177582 0.026166613 9 1 -0.000109714 0.000101976 -0.000081356 10 1 -0.000171633 -0.000118142 0.000064021 11 1 -0.000171394 0.000117909 0.000063680 12 1 -0.000108677 -0.000101941 -0.000082173 13 1 0.002183100 0.001573393 -0.001108792 14 16 0.043593294 -0.000042349 -0.048329624 15 1 -0.001951420 -0.001620234 0.002523276 16 8 0.007933638 -0.000004842 0.003147059 17 8 -0.001405434 -0.000005890 -0.013114534 18 1 -0.001956108 0.001625446 0.002524969 19 1 0.002186150 -0.001573166 -0.001111549 ------------------------------------------------------------------- Cartesian Forces: Max 0.048329624 RMS 0.012282373 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 = 0.000004985 at pt 29 Maximum DWI gradient std dev = 0.003791332 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70970 # 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 0.722481 0.709657 -0.644032 2 6 0 0.722762 -0.710423 -0.643446 3 6 0 1.833008 -1.408562 -0.094107 4 6 0 2.903069 -0.708782 0.425145 5 6 0 2.902714 0.709836 0.424675 6 6 0 1.832333 1.408725 -0.095120 7 6 0 -0.548788 1.340539 -0.914302 8 6 0 -0.548231 -1.342031 -0.913093 9 1 0 1.821564 -2.497067 -0.083678 10 1 0 3.757135 -1.235193 0.849164 11 1 0 3.756490 1.236960 0.848387 12 1 0 1.820350 2.497232 -0.085438 13 1 0 -1.040689 1.148105 -1.869388 14 16 0 -1.705159 0.000087 0.282855 15 1 0 -0.647964 2.391857 -0.658232 16 8 0 -3.063718 -0.000113 -0.189793 17 8 0 -1.384877 0.000834 1.687688 18 1 0 -0.647101 -2.393077 -0.655875 19 1 0 -1.040464 -1.150616 -1.868171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420080 0.000000 3 C 2.454087 1.421906 0.000000 4 C 2.812486 2.428091 1.379980 0.000000 5 C 2.428076 2.812509 2.429200 1.418618 0.000000 6 C 1.421891 2.454098 2.817287 2.429195 1.379981 7 C 1.444709 2.428301 3.728704 4.231921 3.755465 8 C 2.428277 1.444666 2.519020 3.755443 4.231879 9 H 3.435849 2.170899 1.088615 2.150933 3.422211 10 H 3.901436 3.422089 2.149903 1.089188 2.166417 11 H 3.422072 3.901458 3.403949 2.166420 1.089186 12 H 2.170891 3.435858 3.905824 3.422207 2.150932 13 H 2.191461 2.840215 4.236308 4.926067 4.583146 14 S 2.693705 2.694003 3.826881 4.664601 4.664370 15 H 2.169819 3.391644 4.573472 4.837097 4.075438 16 O 3.878841 3.879146 5.096157 6.040108 6.039860 17 O 3.221848 3.222144 3.939032 4.525930 4.525629 18 H 3.391586 2.169793 2.726865 4.075433 4.837028 19 H 2.840265 2.191503 3.386839 4.583226 4.926162 6 7 8 9 10 6 C 0.000000 7 C 2.519018 0.000000 8 C 3.728649 2.682571 0.000000 9 H 3.905823 4.586472 2.763687 0.000000 10 H 3.403944 5.318382 4.653294 2.491777 0.000000 11 H 2.149904 4.653303 5.318330 4.307626 2.472153 12 H 1.088616 2.763652 4.586407 4.994299 4.307622 13 H 3.386769 1.091415 2.712526 4.966743 6.007474 14 S 3.826353 2.137099 2.137768 4.336807 5.628790 15 H 2.726815 1.086590 3.743905 5.507291 5.901918 16 O 5.095597 2.940601 2.941357 5.487443 7.009201 17 O 3.938401 3.043716 3.044228 4.433792 5.354547 18 H 4.573373 3.743841 1.086570 2.536243 4.796158 19 H 4.236378 2.712464 1.091378 3.631604 5.514347 11 12 13 14 15 11 H 0.000000 12 H 2.491777 0.000000 13 H 5.514265 3.631551 0.000000 14 S 5.628436 4.335965 2.528165 0.000000 15 H 4.796134 2.536094 1.779902 2.779186 0.000000 16 O 7.008810 5.486506 2.869162 1.438430 3.431738 17 O 5.354072 4.432771 3.753330 1.440880 3.429777 18 H 5.901829 5.507162 3.763974 2.779916 4.784935 19 H 6.007576 4.966809 2.298722 2.528408 3.763924 16 17 18 19 16 O 0.000000 17 O 2.518620 0.000000 18 H 3.432718 3.430366 0.000000 19 H 2.869524 3.753477 1.779918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292979 0.7146870 0.6654675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9293929317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225384334104E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-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=1.75D-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 0.003806760 -0.001814142 0.007451200 2 6 0.003806681 0.001826597 0.007447706 3 6 -0.003114091 0.000714697 -0.004838295 4 6 0.002063255 0.003915185 -0.000788231 5 6 0.002067330 -0.003915553 -0.000786766 6 6 -0.003107224 -0.000717683 -0.004840870 7 6 -0.029300249 -0.021353458 0.027910438 8 6 -0.029323341 0.021398691 0.027892283 9 1 -0.000090783 0.000083085 -0.000088244 10 1 -0.000177501 -0.000129193 0.000062057 11 1 -0.000177194 0.000128932 0.000061671 12 1 -0.000089677 -0.000083029 -0.000089082 13 1 0.002086532 0.001617238 -0.000797698 14 16 0.045822201 -0.000046642 -0.051464264 15 1 -0.002121458 -0.001725966 0.002732035 16 8 0.008944116 -0.000005957 0.002990826 17 8 -0.001058729 -0.000007547 -0.014788383 18 1 -0.002126400 0.001731639 0.002733791 19 1 0.002089770 -0.001616891 -0.000800175 ------------------------------------------------------------------- Cartesian Forces: Max 0.051464264 RMS 0.012941014 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003170380 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95395 # 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 0.723949 0.708992 -0.640623 2 6 0 0.724230 -0.709752 -0.640037 3 6 0 1.831670 -1.408296 -0.096249 4 6 0 2.903973 -0.707105 0.424739 5 6 0 2.903621 0.708158 0.424269 6 6 0 1.830998 1.408458 -0.097263 7 6 0 -0.561703 1.331013 -0.901718 8 6 0 -0.561156 -1.332484 -0.900517 9 1 0 1.821154 -2.496693 -0.084167 10 1 0 3.756208 -1.235883 0.849463 11 1 0 3.755564 1.237649 0.848684 12 1 0 1.819946 2.496858 -0.085931 13 1 0 -1.030460 1.156498 -1.873267 14 16 0 -1.697487 0.000078 0.274184 15 1 0 -0.659394 2.382663 -0.643459 16 8 0 -3.060627 -0.000115 -0.188854 17 8 0 -1.385154 0.000831 1.682565 18 1 0 -0.658557 -2.383852 -0.641092 19 1 0 -1.030219 -1.159007 -1.872063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418744 0.000000 3 C 2.450775 1.417777 0.000000 4 C 2.809418 2.425909 1.383088 0.000000 5 C 2.425894 2.809441 2.428868 1.415263 0.000000 6 C 1.417762 2.450787 2.816755 2.428862 1.383089 7 C 1.451889 2.426278 3.725698 4.233713 3.762268 8 C 2.426245 1.451848 2.525512 3.762250 4.233669 9 H 3.433645 2.169191 1.088514 2.152698 3.420717 10 H 3.898395 3.418817 2.151266 1.089174 2.164946 11 H 3.418801 3.898416 3.405187 2.164949 1.089173 12 H 2.169183 3.433653 3.905186 3.420713 2.152697 13 H 2.190348 2.843006 4.234117 4.922765 4.577846 14 S 2.683800 2.684096 3.817812 4.657919 4.657692 15 H 2.171364 3.387840 4.569049 4.835835 4.079103 16 O 3.876848 3.877151 5.091770 6.037615 6.037369 17 O 3.216677 3.216973 3.936722 4.525474 4.525175 18 H 3.387774 2.171339 2.729431 4.079106 4.835766 19 H 2.843057 2.190390 3.377286 4.577923 4.922859 6 7 8 9 10 6 C 0.000000 7 C 2.525503 0.000000 8 C 3.725639 2.663497 0.000000 9 H 3.905185 4.582328 2.774385 0.000000 10 H 3.405182 5.319769 4.659549 2.491132 0.000000 11 H 2.151266 4.659552 5.319715 4.307837 2.473532 12 H 1.088515 2.774339 4.582255 4.993551 4.307833 13 H 3.377220 1.092747 2.713212 4.967734 6.004076 14 S 3.817291 2.108113 2.108765 4.329332 5.621506 15 H 2.729370 1.087294 3.725325 5.502185 5.900867 16 O 5.091215 2.919709 2.920450 5.484127 7.005317 17 O 3.936094 3.020924 3.021426 4.431634 5.353235 18 H 4.568945 3.725256 1.087273 2.543987 4.798931 19 H 4.234189 2.713167 1.092710 3.621643 5.506586 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 5.506508 3.621595 0.000000 14 S 5.621156 4.328502 2.528592 0.000000 15 H 4.798897 2.543817 1.775837 2.756159 0.000000 16 O 7.004928 5.483198 2.880379 1.439637 3.413241 17 O 5.352762 4.430621 3.755705 1.442598 3.407380 18 H 5.900777 5.502046 3.767048 2.756851 4.766515 19 H 6.004177 4.967802 2.315505 2.528853 3.767015 16 17 18 19 16 O 0.000000 17 O 2.511856 0.000000 18 H 3.414186 3.407938 0.000000 19 H 2.880761 3.755873 1.775857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459498 0.7165584 0.6668058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2432910062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285084247844E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=5.46D-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= 27 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 0.002665475 -0.001084483 0.007979209 2 6 0.002664960 0.001097445 0.007976470 3 6 -0.002889539 0.000471814 -0.004837931 4 6 0.002022575 0.003628494 -0.001069836 5 6 0.002026827 -0.003629166 -0.001068546 6 6 -0.002882267 -0.000474390 -0.004840253 7 6 -0.029149076 -0.021856874 0.028912967 8 6 -0.029176394 0.021907542 0.028898000 9 1 -0.000067622 0.000059843 -0.000099050 10 1 -0.000175501 -0.000134643 0.000051331 11 1 -0.000175141 0.000134337 0.000050910 12 1 -0.000066460 -0.000059748 -0.000099891 13 1 0.001891623 0.001608384 -0.000441789 14 16 0.046746825 -0.000050528 -0.053239039 15 1 -0.002237369 -0.001781028 0.002890678 16 8 0.009744919 -0.000007139 0.002673221 17 8 -0.000596211 -0.000009137 -0.016185123 18 1 -0.002242462 0.001787091 0.002892443 19 1 0.001894838 -0.001607814 -0.000443772 ------------------------------------------------------------------- Cartesian Forces: Max 0.053239039 RMS 0.013248216 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 = 0.002670108 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19820 # 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 0.724885 0.708630 -0.637035 2 6 0 0.725166 -0.709385 -0.636450 3 6 0 1.830455 -1.408144 -0.098344 4 6 0 2.904838 -0.705592 0.424208 5 6 0 2.904487 0.706645 0.423739 6 6 0 1.829787 1.408305 -0.099358 7 6 0 -0.574284 1.321486 -0.888945 8 6 0 -0.573750 -1.322934 -0.887749 9 1 0 1.820870 -2.496446 -0.084720 10 1 0 3.755316 -1.236582 0.849682 11 1 0 3.754674 1.238346 0.848901 12 1 0 1.819668 2.496612 -0.086488 13 1 0 -1.021465 1.164703 -1.875168 14 16 0 -1.689821 0.000070 0.265394 15 1 0 -0.671190 2.373378 -0.628107 16 8 0 -3.057335 -0.000117 -0.188049 17 8 0 -1.385262 0.000828 1.677075 18 1 0 -0.670380 -2.374535 -0.625731 19 1 0 -1.021209 -1.167208 -1.873973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448103 1.414032 0.000000 4 C 2.806858 2.424042 1.385979 0.000000 5 C 2.424027 2.806881 2.428672 1.412237 0.000000 6 C 1.414018 2.448114 2.816449 2.428666 1.385979 7 C 1.458387 2.424203 3.722728 4.235293 3.768689 8 C 2.424163 1.458347 2.531921 3.768675 4.235247 9 H 3.432018 2.167617 1.088429 2.154333 3.419436 10 H 3.895855 3.415894 2.152505 1.089170 2.163670 11 H 3.415878 3.895875 3.406435 2.163673 1.089168 12 H 2.167609 3.432027 3.904789 3.419432 2.154332 13 H 2.188771 2.845583 4.232032 4.919450 4.572514 14 S 2.673433 2.673726 3.808899 4.651244 4.651020 15 H 2.172669 3.384273 4.564952 4.834811 4.082872 16 O 3.874158 3.874459 5.087344 6.034903 6.034659 17 O 3.210733 3.211029 3.934228 4.524783 4.524486 18 H 3.384199 2.172646 2.732439 4.082882 4.834742 19 H 2.845634 2.188810 3.367921 4.572588 4.919542 6 7 8 9 10 6 C 0.000000 7 C 2.531904 0.000000 8 C 3.722662 2.644421 0.000000 9 H 3.904788 4.578225 2.784994 0.000000 10 H 3.406430 5.320899 4.665505 2.490471 0.000000 11 H 2.152504 4.665501 5.320842 4.308122 2.474928 12 H 1.088430 2.784935 4.578144 4.993058 4.308118 13 H 3.367860 1.094161 2.713629 4.968761 6.000717 14 S 3.808387 2.079198 2.079830 4.322051 5.614287 15 H 2.732366 1.088073 3.706701 5.497346 5.899968 16 O 5.086794 2.898868 2.899589 5.480804 7.001281 17 O 3.933604 2.997713 2.998203 4.429400 5.351757 18 H 4.564842 3.706628 1.088052 2.552230 4.801933 19 H 4.232103 2.713599 1.094124 3.611884 5.498936 11 12 13 14 15 11 H 0.000000 12 H 2.490469 0.000000 13 H 5.498862 3.611841 0.000000 14 S 5.613942 4.321233 2.526871 0.000000 15 H 4.801888 2.552041 1.771652 2.732864 0.000000 16 O 7.000894 5.479884 2.889280 1.440730 3.394233 17 O 5.351287 4.428394 3.755714 1.444161 3.384192 18 H 5.899877 5.497199 3.769690 2.733517 4.747914 19 H 6.000816 4.968829 2.331911 2.527147 3.769675 16 17 18 19 16 O 0.000000 17 O 2.504898 0.000000 18 H 3.395141 3.384719 0.000000 19 H 2.889680 3.755900 1.771674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629756 0.7185083 0.6681484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5707066531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345275531956E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=4.63D-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= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-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 0.001475227 -0.000495768 0.008404749 2 6 0.001473915 0.000509239 0.008402920 3 6 -0.002617840 0.000212778 -0.004712262 4 6 0.001916231 0.003243561 -0.001373638 5 6 0.001920633 -0.003244624 -0.001372548 6 6 -0.002610128 -0.000214832 -0.004714372 7 6 -0.028287658 -0.021690531 0.029271818 8 6 -0.028318887 0.021746075 0.029261072 9 1 -0.000043409 0.000035079 -0.000114210 10 1 -0.000166983 -0.000134649 0.000032027 11 1 -0.000166565 0.000134296 0.000031596 12 1 -0.000042196 -0.000034955 -0.000115037 13 1 0.001633525 0.001566735 -0.000083902 14 16 0.046519862 -0.000053960 -0.053773228 15 1 -0.002297240 -0.001787268 0.003002150 16 8 0.010318535 -0.000008362 0.002209796 17 8 -0.000041136 -0.000010612 -0.017275585 18 1 -0.002302386 0.001793638 0.003003902 19 1 0.001636500 -0.001565840 -0.000085246 ------------------------------------------------------------------- Cartesian Forces: Max 0.053773228 RMS 0.013249247 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 = 0.002284036 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44246 # 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 0.725307 0.708496 -0.633234 2 6 0 0.725587 -0.709244 -0.632650 3 6 0 1.829350 -1.408104 -0.100387 4 6 0 2.905654 -0.704245 0.423532 5 6 0 2.905305 0.705297 0.423063 6 6 0 1.828685 1.408264 -0.101402 7 6 0 -0.586514 1.312048 -0.875985 8 6 0 -0.585995 -1.313470 -0.874792 9 1 0 1.820705 -2.496325 -0.085372 10 1 0 3.754471 -1.237276 0.849779 11 1 0 3.753832 1.239038 0.848996 12 1 0 1.819510 2.496492 -0.087144 13 1 0 -1.013780 1.172760 -1.875205 14 16 0 -1.682183 0.000061 0.256499 15 1 0 -0.683303 2.364062 -0.612094 16 8 0 -3.053849 -0.000120 -0.187411 17 8 0 -1.385174 0.000824 1.671206 18 1 0 -0.682520 -2.365185 -0.609708 19 1 0 -1.013509 -1.175259 -1.874016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.445983 1.410674 0.000000 4 C 2.804728 2.422444 1.388646 0.000000 5 C 2.422429 2.804751 2.428609 1.409541 0.000000 6 C 1.410660 2.445995 2.816368 2.428602 1.388645 7 C 1.464266 2.422074 3.719835 4.236675 3.774714 8 C 2.422026 1.464229 2.538218 3.774706 4.236628 9 H 3.430879 2.166207 1.088359 2.155840 3.418368 10 H 3.893738 3.413291 2.153622 1.089174 2.162582 11 H 3.413275 3.893758 3.407686 2.162585 1.089173 12 H 2.166199 3.430887 3.904630 3.418364 2.155839 13 H 2.186883 2.848030 4.230156 4.916228 4.567251 14 S 2.662614 2.662903 3.800152 4.644587 4.644367 15 H 2.173828 3.380918 4.561196 4.834008 4.086705 16 O 3.870777 3.871076 5.082875 6.031974 6.031733 17 O 3.203963 3.204257 3.931512 4.523828 4.523534 18 H 3.380835 2.173805 2.735855 4.086722 4.833939 19 H 2.848080 2.186919 3.358843 4.567321 4.916316 6 7 8 9 10 6 C 0.000000 7 C 2.538193 0.000000 8 C 3.719764 2.625518 0.000000 9 H 3.904630 4.574218 2.795449 0.000000 10 H 3.407680 5.321791 4.671145 2.489812 0.000000 11 H 2.153621 4.671134 5.321733 4.308475 2.476315 12 H 1.088360 2.795376 4.574128 4.992817 4.308471 13 H 3.358786 1.095627 2.713883 4.969908 5.997502 14 S 3.799648 2.050444 2.051051 4.314979 5.607155 15 H 2.735771 1.088917 3.688186 5.492800 5.899199 16 O 5.082330 2.878135 2.878834 5.477474 6.997109 17 O 3.930893 2.974113 2.974586 4.427074 5.350102 18 H 4.561079 3.688110 1.088895 2.560911 4.805120 19 H 4.230227 2.713869 1.095591 3.602393 5.491497 11 12 13 14 15 11 H 0.000000 12 H 2.489809 0.000000 13 H 5.491428 3.602354 0.000000 14 S 5.606815 4.314175 2.523122 0.000000 15 H 4.805063 2.560700 1.767446 2.709375 0.000000 16 O 6.996726 5.476564 2.895889 1.441709 3.374788 17 O 5.349635 4.426077 3.753451 1.445549 3.360204 18 H 5.899107 5.492643 3.772037 2.709986 4.729247 19 H 5.997597 4.969976 2.348019 2.523409 3.772039 16 17 18 19 16 O 0.000000 17 O 2.497786 0.000000 18 H 3.375658 3.360698 0.000000 19 H 2.896303 3.753653 1.767470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803552 0.7205387 0.6694928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9111481525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404713988670E-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= 26 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 0.000329622 -0.000061542 0.008745243 2 6 0.000327226 0.000075587 0.008744446 3 6 -0.002336017 -0.000039461 -0.004492667 4 6 0.001760679 0.002809514 -0.001689929 5 6 0.001765236 -0.002811033 -0.001689022 6 6 -0.002327773 0.000038002 -0.004494609 7 6 -0.026862429 -0.020899332 0.029048697 8 6 -0.026897117 0.020959018 0.029042981 9 1 -0.000020445 0.000010888 -0.000133603 10 1 -0.000153138 -0.000129700 0.000004466 11 1 -0.000152660 0.000129290 0.000004048 12 1 -0.000019183 -0.000010738 -0.000134403 13 1 0.001343374 0.001509590 0.000246559 14 16 0.045264177 -0.000056815 -0.053167143 15 1 -0.002300974 -0.001747294 0.003069371 16 8 0.010654349 -0.000009618 0.001615032 17 8 0.000585235 -0.000011947 -0.018036507 18 1 -0.002306086 0.001753884 0.003071096 19 1 0.001345923 -0.001508293 0.000245943 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167143 RMS 0.012979039 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= -0.0000953703 Current lowest Hessian eigenvalue = 0.0004006297 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001994113 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68671 # 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 0.725237 0.708528 -0.629174 2 6 0 0.725515 -0.709269 -0.628591 3 6 0 1.828338 -1.408173 -0.102377 4 6 0 2.906417 -0.703058 0.422688 5 6 0 2.906070 0.704109 0.422220 6 6 0 1.827677 1.408333 -0.103393 7 6 0 -0.598376 1.302798 -0.862837 8 6 0 -0.597874 -1.304192 -0.861646 9 1 0 1.820653 -2.496325 -0.086161 10 1 0 3.753687 -1.237954 0.849708 11 1 0 3.753051 1.239714 0.848923 12 1 0 1.819464 2.496493 -0.087937 13 1 0 -1.007426 1.180766 -1.873507 14 16 0 -1.674595 0.000051 0.247514 15 1 0 -0.695674 2.354781 -0.595319 16 8 0 -3.050177 -0.000124 -0.186977 17 8 0 -1.384859 0.000820 1.664948 18 1 0 -0.694918 -2.355868 -0.592925 19 1 0 -1.007143 -1.183258 -1.872321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417797 0.000000 3 C 2.444335 1.407688 0.000000 4 C 2.802951 2.421065 1.391091 0.000000 5 C 2.421050 2.802974 2.428671 1.407167 0.000000 6 C 1.407675 2.444347 2.816507 2.428664 1.391090 7 C 1.469594 2.419912 3.717070 4.237878 3.780336 8 C 2.419857 1.469560 2.544367 3.780334 4.237830 9 H 3.430143 2.164977 1.088300 2.157225 3.417508 10 H 3.891966 3.410968 2.154625 1.089187 2.161669 11 H 3.410951 3.891986 3.408929 2.161672 1.089185 12 H 2.164969 3.430152 3.904703 3.417503 2.157223 13 H 2.184832 2.850462 4.228601 4.913193 4.562128 14 S 2.651361 2.651646 3.791578 4.637965 4.637749 15 H 2.174921 3.377764 4.557790 4.833402 4.090557 16 O 3.866714 3.867010 5.078354 6.028832 6.028594 17 O 3.196303 3.196596 3.928529 4.522577 4.522285 18 H 3.377673 2.174900 2.739632 4.090582 4.833331 19 H 2.850510 2.184865 3.350111 4.562193 4.913278 6 7 8 9 10 6 C 0.000000 7 C 2.544333 0.000000 8 C 3.716993 2.606991 0.000000 9 H 3.904703 4.570368 2.805678 0.000000 10 H 3.408922 5.322470 4.676452 2.489171 0.000000 11 H 2.154623 4.676433 5.322410 4.308890 2.477668 12 H 1.088301 2.805589 4.570269 4.992819 4.308885 13 H 3.350060 1.097118 2.714150 4.971281 5.994523 14 S 3.791083 2.021949 2.022527 4.308131 5.600138 15 H 2.739536 1.089817 3.669957 5.488568 5.898531 16 O 5.077815 2.857573 2.858245 5.474137 6.992819 17 O 3.927915 2.950153 2.950607 4.424638 5.348256 18 H 4.557668 3.669879 1.089794 2.569948 4.808431 19 H 4.228670 2.714152 1.097083 3.593180 5.484336 11 12 13 14 15 11 H 0.000000 12 H 2.489168 0.000000 13 H 5.484272 3.593147 0.000000 14 S 5.599804 4.307343 2.517525 0.000000 15 H 4.808364 2.569716 1.763311 2.685779 0.000000 16 O 6.992439 5.473236 2.900296 1.442570 3.354997 17 O 5.347792 4.423650 3.749052 1.446744 3.335404 18 H 5.898437 5.488400 3.774299 2.686347 4.710650 19 H 5.994615 4.971348 2.364024 2.517818 3.774316 16 17 18 19 16 O 0.000000 17 O 2.490564 0.000000 18 H 3.355826 3.335864 0.000000 19 H 2.900720 3.749264 1.763336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980582 0.7226519 0.6708353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2638868437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000143 0.000000 0.000374 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462308809409E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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=7.29D-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 -0.000712500 0.000232108 0.009008551 2 6 -0.000716189 -0.000217391 0.009008895 3 6 -0.002067855 -0.000268504 -0.004202683 4 6 0.001570500 0.002362697 -0.002010087 5 6 0.001575245 -0.002364725 -0.002009316 6 6 -0.002058957 0.000267691 -0.004204502 7 6 -0.024980402 -0.019527944 0.028290881 8 6 -0.025017953 0.019590842 0.028290765 9 1 -0.000000180 -0.000011321 -0.000156657 10 1 -0.000134910 -0.000120437 -0.000031026 11 1 -0.000134374 0.000119957 -0.000031409 12 1 0.000001135 0.000011494 -0.000157418 13 1 0.001047178 0.001450874 0.000530894 14 16 0.043076239 -0.000058920 -0.051504810 15 1 -0.002249619 -0.001664159 0.003094812 16 8 0.010745499 -0.000010897 0.000903135 17 8 0.001262600 -0.000013115 -0.018447568 18 1 -0.002254613 0.001670878 0.003096497 19 1 0.001049157 -0.001449130 0.000531048 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504810 RMS 0.012464610 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 = 0.001786028 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93096 # 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 0.724690 0.708676 -0.624799 2 6 0 0.724966 -0.709410 -0.624215 3 6 0 1.827398 -1.408349 -0.104316 4 6 0 2.907121 -0.702023 0.421648 5 6 0 2.906777 0.703074 0.421180 6 6 0 1.826742 1.408508 -0.105333 7 6 0 -0.609852 1.293859 -0.849500 8 6 0 -0.609368 -1.295222 -0.848308 9 1 0 1.820703 -2.496444 -0.087130 10 1 0 3.752978 -1.238604 0.849408 11 1 0 3.752345 1.240360 0.848621 12 1 0 1.819522 2.496613 -0.088911 13 1 0 -1.002382 1.188879 -1.870207 14 16 0 -1.667090 0.000040 0.238455 15 1 0 -0.708232 2.345614 -0.577654 16 8 0 -3.046329 -0.000128 -0.186796 17 8 0 -1.384278 0.000815 1.658285 18 1 0 -0.707505 -2.346662 -0.575250 19 1 0 -1.002090 -1.191360 -1.869019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418087 0.000000 3 C 2.443085 1.405050 0.000000 4 C 2.801451 2.419852 1.393318 0.000000 5 C 2.419836 2.801474 2.428849 1.405097 0.000000 6 C 1.405037 2.443098 2.816858 2.428842 1.393316 7 C 1.474426 2.417764 3.714487 4.238922 3.785542 8 C 2.417700 1.474395 2.550323 3.785547 4.238874 9 H 3.429742 2.163929 1.088251 2.158496 3.416848 10 H 3.890465 3.408881 2.155519 1.089207 2.160913 11 H 3.408863 3.890485 3.410157 2.160917 1.089205 12 H 2.163920 3.429750 3.905000 3.416843 2.158494 13 H 2.182754 2.853021 4.227484 4.910430 4.557190 14 S 2.639694 2.639972 3.783187 4.631399 4.631188 15 H 2.176018 3.374819 4.554746 4.832958 4.094374 16 O 3.861973 3.862264 5.073767 6.025482 6.025247 17 O 3.187678 3.187968 3.925222 4.520991 4.520702 18 H 3.374720 2.175998 2.743710 4.094406 4.832887 19 H 2.853067 2.182782 3.341746 4.557251 4.910512 6 7 8 9 10 6 C 0.000000 7 C 2.550278 0.000000 8 C 3.714404 2.589081 0.000000 9 H 3.904999 4.566749 2.815594 0.000000 10 H 3.410149 5.322964 4.681400 2.488565 0.000000 11 H 2.155516 4.681372 5.322902 4.309359 2.478964 12 H 1.088252 2.815488 4.566640 4.993057 4.309354 13 H 3.341700 1.098610 2.714682 4.973005 5.991864 14 S 3.782702 1.993832 1.994375 4.301528 5.593268 15 H 2.743602 1.090765 3.652221 5.484675 5.897925 16 O 5.073235 2.837252 2.837895 5.470789 6.988428 17 O 3.924614 2.925865 2.926296 4.422067 5.346199 18 H 4.554617 3.652142 1.090742 2.579250 4.811793 19 H 4.227552 2.714697 1.098576 3.584206 5.477477 11 12 13 14 15 11 H 0.000000 12 H 2.488562 0.000000 13 H 5.477418 3.584177 0.000000 14 S 5.592940 4.300757 2.510305 0.000000 15 H 4.811715 2.578995 1.759333 2.662172 0.000000 16 O 6.988052 5.469900 2.902642 1.443308 3.334962 17 O 5.345739 4.421090 3.742673 1.447723 3.309765 18 H 5.897830 5.484497 3.776761 2.662692 4.692277 19 H 5.991952 4.973070 2.380239 2.510598 3.776792 16 17 18 19 16 O 0.000000 17 O 2.483292 0.000000 18 H 3.335749 3.310189 0.000000 19 H 2.903071 3.742890 1.759358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160422 0.7248514 0.6721709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6279585755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000170 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517085584617E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=5.94D-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=6.37D-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 -0.001615767 0.000410734 0.009194597 2 6 -0.001620868 -0.000395242 0.009196166 3 6 -0.001827233 -0.000463588 -0.003859251 4 6 0.001359154 0.001929193 -0.002326099 5 6 0.001364133 -0.001931777 -0.002325399 6 6 -0.001817540 0.000463471 -0.003861003 7 6 -0.022721573 -0.017622700 0.027036272 8 6 -0.022761231 0.017687661 0.027042031 9 1 0.000016637 -0.000030452 -0.000182408 10 1 -0.000112828 -0.000107653 -0.000074049 11 1 -0.000112230 0.000107093 -0.000074374 12 1 0.000018015 0.000030642 -0.000183122 13 1 0.000765921 0.001401061 0.000758289 14 16 0.040035361 -0.000060061 -0.048862102 15 1 -0.002144849 -0.001541272 0.003080175 16 8 0.010586939 -0.000012185 0.000088816 17 8 0.001970367 -0.000014087 -0.018489553 18 1 -0.002149648 0.001548016 0.003081813 19 1 0.000767241 -0.001398856 0.000759201 ------------------------------------------------------------------- Cartesian Forces: Max 0.048862102 RMS 0.011728690 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 = 0.001651927 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17521 # 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 0.723676 0.708906 -0.620034 2 6 0 0.723949 -0.709632 -0.619449 3 6 0 1.826507 -1.408628 -0.106206 4 6 0 2.907765 -0.701131 0.420373 5 6 0 2.907423 0.702180 0.419905 6 6 0 1.825856 1.408787 -0.107224 7 6 0 -0.620910 1.285378 -0.835968 8 6 0 -0.620447 -1.286708 -0.834771 9 1 0 1.820849 -2.496677 -0.088333 10 1 0 3.752364 -1.239213 0.848800 11 1 0 3.751735 1.240966 0.848011 12 1 0 1.819677 2.496847 -0.090118 13 1 0 -0.998590 1.197328 -1.865424 14 16 0 -1.659706 0.000028 0.229340 15 1 0 -0.720896 2.336654 -0.558925 16 8 0 -3.042313 -0.000133 -0.186935 17 8 0 -1.383378 0.000810 1.651199 18 1 0 -0.720197 -2.337661 -0.556511 19 1 0 -0.998293 -1.199794 -1.864228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418538 0.000000 3 C 2.442172 1.402729 0.000000 4 C 2.800160 2.418750 1.395334 0.000000 5 C 2.418733 2.800184 2.429132 1.403311 0.000000 6 C 1.402715 2.442186 2.817415 2.429123 1.395331 7 C 1.478803 2.415697 3.712152 4.239830 3.790313 8 C 2.415626 1.478777 2.556023 3.790325 4.239782 9 H 3.429615 2.163055 1.088211 2.159666 3.416378 10 H 3.889163 3.406979 2.156308 1.089233 2.160296 11 H 3.406961 3.889184 3.411360 2.160300 1.089232 12 H 2.163045 3.429624 3.905515 3.416373 2.159664 13 H 2.180769 2.855887 4.226940 4.908016 4.552454 14 S 2.627633 2.627903 3.774995 4.624923 4.624717 15 H 2.177174 3.372106 4.552072 4.832633 4.098087 16 O 3.856551 3.856836 5.069101 6.021931 6.021699 17 O 3.177983 3.178269 3.921524 4.519022 4.518737 18 H 3.371999 2.177154 2.748014 4.098127 4.832562 19 H 2.855929 2.180792 3.333729 4.552511 4.908094 6 7 8 9 10 6 C 0.000000 7 C 2.555966 0.000000 8 C 3.712064 2.572086 0.000000 9 H 3.905514 4.563451 2.825087 0.000000 10 H 3.411352 5.323301 4.685951 2.488009 0.000000 11 H 2.156304 4.685913 5.323238 4.309877 2.480179 12 H 1.088212 2.824963 4.563332 4.993525 4.309872 13 H 3.333688 1.100079 2.715818 4.975235 5.989600 14 S 3.774523 1.966241 1.966744 4.295197 5.586587 15 H 2.747893 1.091756 3.635235 5.481151 5.897336 16 O 5.068578 2.817264 2.817872 5.467431 6.983960 17 O 3.920923 2.901289 2.901691 4.419330 5.343907 18 H 4.551936 3.635157 1.091733 2.588704 4.815111 19 H 4.227006 2.715846 1.100047 3.575370 5.470906 11 12 13 14 15 11 H 0.000000 12 H 2.488006 0.000000 13 H 5.470852 3.575345 0.000000 14 S 5.586267 4.294446 2.501726 0.000000 15 H 4.815021 2.588427 1.755596 2.638664 0.000000 16 O 6.983590 5.466555 2.903109 1.443913 3.314804 17 O 5.343452 4.418365 3.734482 1.448462 3.283246 18 H 5.897239 5.480963 3.779802 2.639135 4.674316 19 H 5.989684 4.975297 2.397122 2.502013 3.779845 16 17 18 19 16 O 0.000000 17 O 2.476046 0.000000 18 H 3.315546 3.283632 0.000000 19 H 2.903535 3.734698 1.755620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342468 0.7271419 0.6734924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0020556285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000194 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568172264240E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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=2.29D-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=6.11D-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=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-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 -0.002359405 0.000502242 0.009296539 2 6 -0.002365945 -0.000485885 0.009299408 3 6 -0.001620534 -0.000617940 -0.003474106 4 6 0.001139870 0.001527120 -0.002629925 5 6 0.001145154 -0.001530291 -0.002629222 6 6 -0.001609905 0.000618536 -0.003475848 7 6 -0.020151491 -0.015237316 0.025320173 8 6 -0.020192273 0.015302913 0.025331720 9 1 0.000029777 -0.000045914 -0.000209498 10 1 -0.000087169 -0.000092146 -0.000124232 11 1 -0.000086510 0.000091488 -0.000124480 12 1 0.000031227 0.000046126 -0.000210161 13 1 0.000516116 0.001367220 0.000923559 14 16 0.036215784 -0.000059928 -0.045317670 15 1 -0.001988751 -0.001382598 0.003026157 16 8 0.010174594 -0.000013465 -0.000811672 17 8 0.002685994 -0.000014833 -0.018143653 18 1 -0.001993275 0.001389251 0.003027732 19 1 0.000516743 -0.001364583 0.000925180 ------------------------------------------------------------------- Cartesian Forces: Max 0.045317670 RMS 0.010793816 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 = 0.001592095 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41945 # 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 0.722190 0.709192 -0.614784 2 6 0 0.722459 -0.709909 -0.614196 3 6 0 1.825639 -1.409009 -0.108049 4 6 0 2.908348 -0.700369 0.418809 5 6 0 2.908009 0.701416 0.418342 6 6 0 1.824994 1.409169 -0.109068 7 6 0 -0.631501 1.277551 -0.822234 8 6 0 -0.631060 -1.278843 -0.821029 9 1 0 1.821084 -2.497024 -0.089832 10 1 0 3.751876 -1.239769 0.847773 11 1 0 3.751251 1.241517 0.846982 12 1 0 1.819922 2.497195 -0.091622 13 1 0 -0.995957 1.206428 -1.859254 14 16 0 -1.652502 0.000016 0.220192 15 1 0 -0.733553 2.328021 -0.538904 16 8 0 -3.038142 -0.000139 -0.187483 17 8 0 -1.382091 0.000803 1.643668 18 1 0 -0.732883 -2.328984 -0.536480 19 1 0 -0.995658 -1.208876 -1.858047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419101 0.000000 3 C 2.441548 1.400690 0.000000 4 C 2.799011 2.417706 1.397143 0.000000 5 C 2.417688 2.799036 2.429507 1.401785 0.000000 6 C 1.400676 2.441562 2.818177 2.429497 1.397139 7 C 1.482749 2.413810 3.710148 4.240623 3.794613 8 C 2.413733 1.482727 2.561378 3.794633 4.240575 9 H 3.429718 2.162341 1.088177 2.160747 3.416089 10 H 3.887996 3.405212 2.156994 1.089266 2.159796 11 H 3.405193 3.888018 3.412529 2.159801 1.089265 12 H 2.162330 3.429727 3.906243 3.416084 2.160746 13 H 2.178986 2.859278 4.227131 4.906021 4.547904 14 S 2.615201 2.615461 3.767036 4.618586 4.618386 15 H 2.178428 3.369666 4.549779 4.832370 4.101602 16 O 3.850433 3.850711 5.064345 6.018194 6.017966 17 O 3.167083 3.167364 3.917348 4.516613 4.516331 18 H 3.369552 2.178408 2.752443 4.101649 4.832298 19 H 2.859316 2.179004 3.325998 4.547957 4.906096 6 7 8 9 10 6 C 0.000000 7 C 2.561308 0.000000 8 C 3.710054 2.556394 0.000000 9 H 3.906242 4.560592 2.834012 0.000000 10 H 3.412519 5.323515 4.690048 2.487519 0.000000 11 H 2.156989 4.689999 5.323451 4.310435 2.481286 12 H 1.088179 2.833867 4.560463 4.994220 4.310430 13 H 3.325962 1.101498 2.718021 4.978166 5.987803 14 S 3.766577 1.939379 1.939836 4.289187 5.580163 15 H 2.752310 1.092784 3.619332 5.478037 5.896699 16 O 5.063832 2.797735 2.798304 5.464069 6.979454 17 O 3.916756 2.876481 2.876851 4.416390 5.341356 18 H 4.549637 3.619257 1.092763 2.598168 4.818257 19 H 4.227193 2.718057 1.101468 3.566503 5.464567 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 5.464515 3.566480 0.000000 14 S 5.579851 4.288457 2.492104 0.000000 15 H 4.818157 2.597867 1.752184 2.615397 0.000000 16 O 6.979089 5.463209 2.901921 1.444368 3.294686 17 O 5.340907 4.415438 3.724661 1.448932 3.255790 18 H 5.896601 5.477839 3.783924 2.615816 4.657005 19 H 5.987884 4.978224 2.415305 2.492377 3.783976 16 17 18 19 16 O 0.000000 17 O 2.468931 0.000000 18 H 3.295381 3.256136 0.000000 19 H 2.902339 3.724870 1.752207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525810 0.7295292 0.6747889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3842350440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000214 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614807176443E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 -0.002930892 0.000532282 0.009301413 2 6 -0.002938812 -0.000515006 0.009305577 3 6 -0.001448324 -0.000727502 -0.003055153 4 6 0.000926569 0.001168416 -0.002913024 5 6 0.000932201 -0.001172217 -0.002912242 6 6 -0.001436644 0.000728861 -0.003056981 7 6 -0.017333971 -0.012443138 0.023184006 8 6 -0.017374663 0.012507640 0.023200804 9 1 0.000039331 -0.000057304 -0.000236121 10 1 -0.000057930 -0.000074732 -0.000181059 11 1 -0.000057200 0.000073969 -0.000181207 12 1 0.000040875 0.000057524 -0.000236734 13 1 0.000310360 0.001352928 0.001025637 14 16 0.031702284 -0.000058215 -0.040967331 15 1 -0.001783945 -0.001193176 0.002932262 16 8 0.009506019 -0.000014700 -0.001778754 17 8 0.003382535 -0.000015303 -0.017392729 18 1 -0.001788114 0.001199602 0.002933769 19 1 0.000310321 -0.001349928 0.001027864 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967331 RMS 0.009687266 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001615576 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66367 # 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 0.720214 0.709520 -0.608926 2 6 0 0.720477 -0.710225 -0.608335 3 6 0 1.824766 -1.409491 -0.109842 4 6 0 2.908873 -0.699726 0.416884 5 6 0 2.908538 0.700770 0.416417 6 6 0 1.824129 1.409652 -0.110862 7 6 0 -0.641540 1.270639 -0.808297 8 6 0 -0.641125 -1.271891 -0.807079 9 1 0 1.821408 -2.497483 -0.091706 10 1 0 3.751562 -1.240257 0.846168 11 1 0 3.750943 1.241999 0.845376 12 1 0 1.820258 2.497656 -0.093500 13 1 0 -0.994345 1.216612 -1.851776 14 16 0 -1.645563 0.000002 0.211046 15 1 0 -0.746034 2.319876 -0.517302 16 8 0 -3.033841 -0.000146 -0.188569 17 8 0 -1.380328 0.000796 1.635674 18 1 0 -0.745394 -2.320791 -0.514867 19 1 0 -0.994049 -1.219037 -1.850551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419745 0.000000 3 C 2.441173 1.398900 0.000000 4 C 2.797943 2.416663 1.398748 0.000000 5 C 2.416644 2.797969 2.429961 1.400496 0.000000 6 C 1.398886 2.441189 2.819143 2.429950 1.398742 7 C 1.486262 2.412239 3.708584 4.241324 3.798385 8 C 2.412156 1.486247 2.566260 3.798413 4.241278 9 H 3.430016 2.161769 1.088149 2.161753 3.415972 10 H 3.886901 3.403526 2.157577 1.089304 2.159389 11 H 3.403506 3.886924 3.413649 2.159394 1.089303 12 H 2.161757 3.430026 3.907184 3.415966 2.161752 13 H 2.177506 2.863470 4.228255 4.904516 4.543489 14 S 2.602435 2.602682 3.759364 4.612469 4.612275 15 H 2.179799 3.367559 4.547880 4.832085 4.104782 16 O 3.843599 3.843868 5.059497 6.014303 6.014080 17 O 3.154804 3.155077 3.912589 4.513693 4.513415 18 H 3.367438 2.179780 2.756852 4.104836 4.832012 19 H 2.863505 2.177519 3.318442 4.543539 4.904588 6 7 8 9 10 6 C 0.000000 7 C 2.566176 0.000000 8 C 3.708486 2.542530 0.000000 9 H 3.907183 4.558328 2.842165 0.000000 10 H 3.413638 5.323645 4.693605 2.487111 0.000000 11 H 2.157571 4.693545 5.323581 4.311027 2.482256 12 H 1.088150 2.841999 4.558189 4.995140 4.311022 13 H 3.318410 1.102832 2.721912 4.982049 5.986547 14 S 3.758922 1.913541 1.913946 4.283571 5.574099 15 H 2.756708 1.093844 3.604964 5.475385 5.895928 16 O 5.058996 2.778860 2.779385 5.460725 6.974974 17 O 3.912007 2.851544 2.851876 4.413202 5.338523 18 H 4.547733 3.604893 1.093824 2.607443 4.821056 19 H 4.228315 2.721955 1.102806 3.557353 5.458348 11 12 13 14 15 11 H 0.000000 12 H 2.487109 0.000000 13 H 5.458300 3.557331 0.000000 14 S 5.573796 4.282866 2.481826 0.000000 15 H 4.820946 2.607119 1.749191 2.592577 0.000000 16 O 6.974616 5.459884 2.899362 1.444649 3.274848 17 O 5.338080 4.412267 3.713421 1.449108 3.227346 18 H 5.895828 5.475177 3.789793 2.592940 4.640668 19 H 5.986625 4.982104 2.435649 2.482078 3.789850 16 17 18 19 16 O 0.000000 17 O 2.462107 0.000000 18 H 3.275493 3.227651 0.000000 19 H 2.899763 3.713618 1.749212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708998 0.7320176 0.6760427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7713418168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000226 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656375294633E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-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=7.80D-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 -0.003321310 0.000521859 0.009190435 2 6 -0.003330396 -0.000503692 0.009195851 3 6 -0.001306234 -0.000789859 -0.002608087 4 6 0.000734718 0.000860426 -0.003165766 5 6 0.000740776 -0.000864857 -0.003164844 6 6 -0.001293418 0.000791962 -0.002610089 7 6 -0.014345891 -0.009344929 0.020687154 8 6 -0.014384958 0.009406276 0.020708139 9 1 0.000045576 -0.000064258 -0.000259835 10 1 -0.000024864 -0.000056319 -0.000243645 11 1 -0.000024074 0.000055428 -0.000243685 12 1 0.000047231 0.000064502 -0.000260402 13 1 0.000157660 0.001357632 0.001066814 14 16 0.026612393 -0.000054507 -0.035944610 15 1 -0.001534383 -0.000980276 0.002796946 16 8 0.008583316 -0.000015854 -0.002786449 17 8 0.004024930 -0.000015460 -0.016225802 18 1 -0.001538116 0.000986329 0.002798361 19 1 0.000157045 -0.001354400 0.001069514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035944610 RMS 0.008447570 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 = 0.001737805 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90785 # 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 0.717718 0.709880 -0.602311 2 6 0 0.717975 -0.710571 -0.601716 3 6 0 1.823856 -1.410075 -0.111570 4 6 0 2.909351 -0.699190 0.414496 5 6 0 2.909021 0.700230 0.414031 6 6 0 1.823229 1.410238 -0.112591 7 6 0 -0.650888 1.265000 -0.794173 8 6 0 -0.650501 -1.266210 -0.792939 9 1 0 1.821823 -2.498055 -0.094045 10 1 0 3.751506 -1.240659 0.843754 11 1 0 3.750895 1.242392 0.842963 12 1 0 1.820688 2.498230 -0.095844 13 1 0 -0.993556 1.228453 -1.843051 14 16 0 -1.639025 -0.000012 0.201960 15 1 0 -0.758068 2.312447 -0.493781 16 8 0 -3.029461 -0.000155 -0.190376 17 8 0 -1.377970 0.000787 1.627219 18 1 0 -0.757459 -2.313312 -0.491333 19 1 0 -0.993268 -1.230849 -1.841801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420451 0.000000 3 C 2.441019 1.397327 0.000000 4 C 2.796897 2.415564 1.400144 0.000000 5 C 2.415544 2.796925 2.430479 1.399420 0.000000 6 C 1.397312 2.441037 2.820313 2.430466 1.400138 7 C 1.489313 2.411163 3.707605 4.241961 3.801536 8 C 2.411077 1.489304 2.570487 3.801573 4.241917 9 H 3.430485 2.161320 1.088123 2.162695 3.416017 10 H 3.885817 3.401866 2.158050 1.089346 2.159049 11 H 3.401845 3.885842 3.414702 2.159055 1.089346 12 H 2.161307 3.430494 3.908338 3.416011 2.162694 13 H 2.176422 2.868809 4.230563 4.903571 4.539112 14 S 2.589408 2.589641 3.752083 4.606707 4.606521 15 H 2.181272 3.365857 4.546382 4.831655 4.107421 16 O 3.836039 3.836296 5.054580 6.010326 6.010110 17 O 3.140943 3.141205 3.907123 4.510187 4.509916 18 H 3.365732 2.181253 2.761022 4.107483 4.831583 19 H 2.868839 2.176431 3.310892 4.539160 4.903642 6 7 8 9 10 6 C 0.000000 7 C 2.570390 0.000000 8 C 3.707503 2.531210 0.000000 9 H 3.908337 4.556869 2.849259 0.000000 10 H 3.414689 5.323740 4.696497 2.486804 0.000000 11 H 2.158044 4.696426 5.323677 4.311641 2.483051 12 H 1.088124 2.849071 4.556723 4.996285 4.311635 13 H 3.310863 1.104038 2.728326 4.987207 5.985904 14 S 3.751659 1.889167 1.889514 4.278470 5.568566 15 H 2.760866 1.094929 3.592750 5.473258 5.894898 16 O 5.054093 2.760942 2.761418 5.457448 6.970638 17 O 3.906554 2.826663 2.826952 4.409721 5.335404 18 H 4.546231 3.592685 1.094911 2.616230 4.823257 19 H 4.230622 2.728372 1.104016 3.547561 5.452081 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 5.452034 3.547539 0.000000 14 S 5.568275 4.277793 2.471401 0.000000 15 H 4.823137 2.615885 1.746719 2.570526 0.000000 16 O 6.970290 5.456630 2.895811 1.444729 3.255673 17 O 5.334969 4.408807 3.701041 1.448970 3.197919 18 H 5.894797 5.473042 3.798286 2.570831 4.625760 19 H 5.985980 4.987258 2.459302 2.471624 3.798345 16 17 18 19 16 O 0.000000 17 O 2.455825 0.000000 18 H 3.256266 3.198180 0.000000 19 H 2.896187 3.701219 1.746738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889630 0.7346052 0.6772248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1579495559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000226 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692477959078E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 -0.003522885 0.000486548 0.008939896 2 6 -0.003532804 -0.000467627 0.008946368 3 6 -0.001185318 -0.000803519 -0.002138569 4 6 0.000582863 0.000606921 -0.003376666 5 6 0.000589361 -0.000611993 -0.003375580 6 6 -0.001171388 0.000806355 -0.002140870 7 6 -0.011294904 -0.006104516 0.017923961 8 6 -0.011330582 0.006160426 0.017947470 9 1 0.000048795 -0.000066492 -0.000277287 10 1 0.000012253 -0.000037916 -0.000310354 11 1 0.000013111 0.000036890 -0.000310279 12 1 0.000050579 0.000066748 -0.000277824 13 1 0.000062974 0.001375571 0.001052858 14 16 0.021128431 -0.000048552 -0.030449485 15 1 -0.001247430 -0.000754891 0.002618203 16 8 0.007421172 -0.000016846 -0.003796940 17 8 0.004564478 -0.000015234 -0.014650259 18 1 -0.001250641 0.000760409 0.002619510 19 1 0.000061936 -0.001372283 0.001055847 ------------------------------------------------------------------- Cartesian Forces: Max 0.030449485 RMS 0.007133083 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978154 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.15197 # 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 0.714675 0.710267 -0.594780 2 6 0 0.714923 -0.710943 -0.594180 3 6 0 1.822883 -1.410757 -0.113200 4 6 0 2.909813 -0.698751 0.411516 5 6 0 2.909488 0.699787 0.411051 6 6 0 1.822269 1.410922 -0.114223 7 6 0 -0.659329 1.261103 -0.779929 8 6 0 -0.658970 -1.262268 -0.778675 9 1 0 1.822333 -2.498734 -0.096937 10 1 0 3.751844 -1.240950 0.840206 11 1 0 3.751241 1.242672 0.839417 12 1 0 1.821217 2.498912 -0.098741 13 1 0 -0.993294 1.242653 -1.833150 14 16 0 -1.633102 -0.000026 0.193040 15 1 0 -0.769210 2.306049 -0.468028 16 8 0 -3.025106 -0.000166 -0.193153 17 8 0 -1.374885 0.000778 1.618368 18 1 0 -0.768630 -2.306861 -0.465568 19 1 0 -0.993018 -1.245018 -1.831870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421210 0.000000 3 C 2.441063 1.395944 0.000000 4 C 2.795817 2.414356 1.401319 0.000000 5 C 2.414335 2.795847 2.431037 1.398537 0.000000 6 C 1.395929 2.441082 2.821679 2.431023 1.401311 7 C 1.491840 2.410816 3.707390 4.242563 3.803941 8 C 2.410728 1.491837 2.573811 3.803987 4.242523 9 H 3.431099 2.160973 1.088099 2.163579 3.416210 10 H 3.884692 3.400185 2.158403 1.089391 2.158749 11 H 3.400164 3.884719 3.415659 2.158755 1.089390 12 H 2.160958 3.431109 3.909695 3.416204 2.163579 13 H 2.175810 2.875689 4.234344 4.903245 4.534628 14 S 2.576283 2.576497 3.745367 4.601524 4.601347 15 H 2.182773 3.364640 4.545272 4.830903 4.109219 16 O 3.827790 3.828033 5.049669 6.006405 6.006196 17 O 3.125326 3.125574 3.900831 4.506048 4.505783 18 H 3.364513 2.182756 2.764617 4.109286 4.830832 19 H 2.875716 2.175815 3.303119 4.534674 4.903316 6 7 8 9 10 6 C 0.000000 7 C 2.573701 0.000000 8 C 3.707288 2.523371 0.000000 9 H 3.909694 4.556478 2.854904 0.000000 10 H 3.415644 5.323866 4.698564 2.486618 0.000000 11 H 2.158396 4.698484 5.323806 4.312257 2.483622 12 H 1.088100 2.854697 4.556326 4.997646 4.312251 13 H 3.303092 1.105055 2.738306 4.994013 5.985938 14 S 3.744966 1.866910 1.867195 4.274068 5.563844 15 H 2.764451 1.096024 3.583510 5.471722 5.893438 16 O 5.049201 2.744450 2.744874 5.454333 6.966665 17 O 3.900279 2.802191 2.802433 4.405909 5.332052 18 H 4.545119 3.583453 1.096009 2.624079 4.824509 19 H 4.234402 2.738351 1.105036 3.536664 5.445523 11 12 13 14 15 11 H 0.000000 12 H 2.486618 0.000000 13 H 5.445477 3.536641 0.000000 14 S 5.563565 4.273423 2.461514 0.000000 15 H 4.824382 2.623715 1.744873 2.549766 0.000000 16 O 6.966328 5.453544 2.891790 1.444583 3.237785 17 O 5.331627 4.405021 3.687932 1.448529 3.167676 18 H 5.893335 5.471500 3.810486 2.550012 4.612911 19 H 5.986014 4.994062 2.487671 2.461701 3.810542 16 17 18 19 16 O 0.000000 17 O 2.450476 0.000000 18 H 3.238322 3.167890 0.000000 19 H 2.892132 3.688085 1.744890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063777 0.7372712 0.6782872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5346871153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000207 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723036427459E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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= 44 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 -0.003529792 0.000436256 0.008525196 2 6 -0.003540055 -0.000416891 0.008532346 3 6 -0.001072042 -0.000768261 -0.001655753 4 6 0.000493148 0.000408546 -0.003532282 5 6 0.000500054 -0.000414235 -0.003531070 6 6 -0.001057178 0.000771764 -0.001658488 7 6 -0.008339077 -0.002967190 0.015045016 8 6 -0.008369559 0.003015448 0.015068881 9 1 0.000049157 -0.000063796 -0.000283989 10 1 0.000053232 -0.000020754 -0.000378098 11 1 0.000054150 0.000019595 -0.000377915 12 1 0.000051078 0.000064059 -0.000284514 13 1 0.000025511 0.001394057 0.000993889 14 16 0.015539378 -0.000040367 -0.024783394 15 1 -0.000937524 -0.000533800 0.002395589 16 8 0.006062685 -0.000017568 -0.004752797 17 8 0.004932704 -0.000014563 -0.012716336 18 1 -0.000940134 0.000538634 0.002396770 19 1 0.000024263 -0.001390935 0.000996948 ------------------------------------------------------------------- Cartesian Forces: Max 0.024783394 RMS 0.005830486 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349229 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 4.39597 # 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 0.711095 0.710675 -0.586229 2 6 0 0.711332 -0.711330 -0.585621 3 6 0 1.821834 -1.411519 -0.114661 4 6 0 2.910320 -0.698398 0.407797 5 6 0 2.910003 0.699428 0.407333 6 6 0 1.821235 1.411689 -0.115688 7 6 0 -0.666565 1.259463 -0.765722 8 6 0 -0.666235 -1.260582 -0.764443 9 1 0 1.822937 -2.499499 -0.100407 10 1 0 3.752779 -1.241107 0.835112 11 1 0 3.752188 1.242814 0.834325 12 1 0 1.821846 2.499681 -0.102218 13 1 0 -0.993141 1.259904 -1.822210 14 16 0 -1.628099 -0.000040 0.184469 15 1 0 -0.778800 2.301059 -0.439951 16 8 0 -3.020964 -0.000180 -0.197197 17 8 0 -1.370977 0.000767 1.609308 18 1 0 -0.778248 -2.301814 -0.437477 19 1 0 -0.992880 -1.262233 -1.820894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422006 0.000000 3 C 2.441276 1.394734 0.000000 4 C 2.794668 2.413005 1.402250 0.000000 5 C 2.412984 2.794701 2.431602 1.397827 0.000000 6 C 1.394719 2.441297 2.823208 2.431586 1.402241 7 C 1.493765 2.411444 3.708121 4.243168 3.805462 8 C 2.411359 1.493769 2.575944 3.805515 4.243133 9 H 3.431827 2.160705 1.088074 2.164402 3.416526 10 H 3.883492 3.398463 2.158624 1.089435 2.158458 11 H 3.398440 3.883521 3.416479 2.158466 1.089434 12 H 2.160689 3.431838 3.911220 3.416519 2.164402 13 H 2.175711 2.884466 4.239848 4.903558 4.529848 14 S 2.563380 2.563574 3.739491 4.597263 4.597096 15 H 2.184148 3.363956 4.544486 4.829599 4.109790 16 O 3.819021 3.819246 5.044937 6.002804 6.002606 17 O 3.107954 3.108185 3.893671 4.501330 4.501074 18 H 3.363831 2.184132 2.767176 4.109862 4.829529 19 H 2.884492 2.175714 3.294865 4.529894 4.903632 6 7 8 9 10 6 C 0.000000 7 C 2.575824 0.000000 8 C 3.708022 2.520046 0.000000 9 H 3.911218 4.557419 2.858643 0.000000 10 H 3.416461 5.324108 4.699643 2.486571 0.000000 11 H 2.158616 4.699555 5.324051 4.312846 2.483921 12 H 1.088075 2.858421 4.557265 4.999180 4.312839 13 H 3.294840 1.105811 2.752924 5.002800 5.986666 14 S 3.739115 1.847636 1.847859 4.270609 5.560345 15 H 2.767004 1.097108 3.578164 5.470803 5.891344 16 O 5.044493 2.730039 2.730409 5.451545 6.963416 17 O 3.893140 2.778720 2.778914 4.401766 5.328650 18 H 4.544333 3.578116 1.097095 2.630373 4.824395 19 H 4.239909 2.752965 1.105797 3.524164 5.438391 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438347 3.524141 0.000000 14 S 5.560080 4.270002 2.453037 0.000000 15 H 4.824263 2.629995 1.743728 2.531060 0.000000 16 O 6.963093 5.450792 2.888001 1.444210 3.222101 17 O 5.328237 4.400911 3.674712 1.447854 3.137114 18 H 5.891241 5.470579 3.827467 2.531250 4.602874 19 H 5.986746 5.002852 2.522137 2.453184 3.827516 16 17 18 19 16 O 0.000000 17 O 2.446614 0.000000 18 H 3.222581 3.137282 0.000000 19 H 2.888302 3.674835 1.743743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225635 0.7399542 0.6791578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8866884282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000161 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748395249154E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.003345096 0.000376273 0.007932902 2 6 -0.003355055 -0.000356977 0.007940133 3 6 -0.000949430 -0.000687245 -0.001177304 4 6 0.000488799 0.000262771 -0.003619242 5 6 0.000495984 -0.000269000 -0.003618052 6 6 -0.000934024 0.000691249 -0.001180584 7 6 -0.005692285 -0.000264288 0.012268840 8 6 -0.005716146 0.000303356 0.012290715 9 1 0.000046653 -0.000056327 -0.000274667 10 1 0.000096642 -0.000006281 -0.000441517 11 1 0.000097606 0.000005005 -0.000441263 12 1 0.000048698 0.000056591 -0.000275212 13 1 0.000035627 0.001392903 0.000905245 14 16 0.010266632 -0.000030608 -0.019363078 15 1 -0.000630600 -0.000339909 0.002134484 16 8 0.004602660 -0.000017883 -0.005571379 17 8 0.005041481 -0.000013420 -0.010553687 18 1 -0.000632555 0.000343966 0.002135516 19 1 0.000034407 -0.001390178 0.000908149 ------------------------------------------------------------------- Cartesian Forces: Max 0.019363078 RMS 0.004651786 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 = 0.002841218 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63982 # 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 0.707092 0.711087 -0.576718 2 6 0 0.707317 -0.711718 -0.576102 3 6 0 1.820735 -1.412321 -0.115847 4 6 0 2.910995 -0.698123 0.403228 5 6 0 2.910687 0.699145 0.402765 6 6 0 1.820155 1.412495 -0.116879 7 6 0 -0.672310 1.260407 -0.751804 8 6 0 -0.672005 -1.261482 -0.750499 9 1 0 1.823615 -2.500303 -0.104320 10 1 0 3.754573 -1.241116 0.828074 11 1 0 3.753997 1.242803 0.827291 12 1 0 1.822556 2.500488 -0.106139 13 1 0 -0.992597 1.280500 -1.810485 14 16 0 -1.624357 -0.000052 0.176496 15 1 0 -0.786102 2.297762 -0.409953 16 8 0 -3.017313 -0.000197 -0.202768 17 8 0 -1.366300 0.000755 1.600391 18 1 0 -0.785574 -2.298461 -0.407464 19 1 0 -0.992353 -1.282793 -1.809127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422806 0.000000 3 C 2.441611 1.393692 0.000000 4 C 2.793449 2.411528 1.402920 0.000000 5 C 2.411507 2.793484 2.432127 1.397268 0.000000 6 C 1.393678 2.441635 2.824816 2.432109 1.402910 7 C 1.495043 2.413197 3.709876 4.243820 3.806036 8 C 2.413118 1.495053 2.576681 3.806093 4.243791 9 H 3.432610 2.160494 1.088047 2.165144 3.416918 10 H 3.882226 3.396725 2.158710 1.089476 2.158157 11 H 3.396703 3.882257 3.417117 2.158165 1.089476 12 H 2.160477 3.432622 3.912822 3.416910 2.165145 13 H 2.176086 2.895227 4.247106 4.904437 4.524607 14 S 2.551216 2.551387 3.734786 4.594359 4.594203 15 H 2.185171 3.363759 4.543876 4.827537 4.108812 16 O 3.810112 3.810316 5.040670 5.999930 5.999744 17 O 3.089228 3.089438 3.885801 4.496319 4.496073 18 H 3.363641 2.185158 2.768236 4.108884 4.827469 19 H 2.895255 2.176088 3.285946 4.524652 4.904515 6 7 8 9 10 6 C 0.000000 7 C 2.576556 0.000000 8 C 3.709784 2.521889 0.000000 9 H 3.912820 4.559804 2.860130 0.000000 10 H 3.417098 5.324558 4.699670 2.486666 0.000000 11 H 2.158702 4.699578 5.324505 4.313364 2.483919 12 H 1.088049 2.859902 4.559655 5.000792 4.313357 13 H 3.285924 1.106252 2.772728 5.013633 5.988001 14 S 3.734438 1.832182 1.832348 4.268328 5.558568 15 H 2.768062 1.098142 3.577319 5.470417 5.888471 16 O 5.040255 2.718382 2.718698 5.449294 6.961390 17 O 3.885296 2.757021 2.757168 4.397373 5.325604 18 H 4.543728 3.577281 1.098133 2.634484 4.822600 19 H 4.247174 2.772765 1.106242 3.509755 5.430458 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430417 3.509736 0.000000 14 S 5.558319 4.267762 2.446840 0.000000 15 H 4.822469 2.634102 1.743259 2.515262 0.000000 16 O 6.961085 5.448586 2.885206 1.443664 3.209648 17 O 5.325205 4.396557 3.662168 1.447091 3.107146 18 H 5.888367 5.470197 3.849712 2.515402 4.596224 19 H 5.988086 5.013691 2.563293 2.446947 3.849754 16 17 18 19 16 O 0.000000 17 O 2.444837 0.000000 18 H 3.210074 3.107269 0.000000 19 H 2.885465 3.662260 1.743272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368767 0.7425342 0.6797476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1953275278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.000083 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769315495231E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.002995138 0.000310173 0.007182237 2 6 -0.003004132 -0.000291608 0.007188828 3 6 -0.000801467 -0.000570742 -0.000731932 4 6 0.000583912 0.000163186 -0.003630849 5 6 0.000591135 -0.000169813 -0.003629916 6 6 -0.000786160 0.000574964 -0.000735797 7 6 -0.003574406 0.001671472 0.009842113 8 6 -0.003591205 -0.001641716 0.009860140 9 1 0.000041373 -0.000045217 -0.000245418 10 1 0.000139050 0.000004180 -0.000493221 11 1 0.000140031 -0.000005532 -0.000492956 12 1 0.000043485 0.000045473 -0.000246010 13 1 0.000072909 0.001349492 0.000805732 14 16 0.005793867 -0.000020757 -0.014641344 15 1 -0.000363140 -0.000195898 0.001851057 16 8 0.003196488 -0.000017660 -0.006157366 17 8 0.004805932 -0.000011865 -0.008385514 18 1 -0.000364453 0.000199189 0.001851916 19 1 0.000071921 -0.001347321 0.000808302 ------------------------------------------------------------------- Cartesian Forces: Max 0.014641344 RMS 0.003697027 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 = 0.003447618 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 = 0.24375 NET REACTION COORDINATE UP TO THIS POINT = 4.88357 # 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 0.702902 0.711478 -0.566521 2 6 0 0.703115 -0.712082 -0.565895 3 6 0 1.819666 -1.413094 -0.116645 4 6 0 2.912022 -0.697912 0.397781 5 6 0 2.911725 0.698924 0.397320 6 6 0 1.819109 1.413275 -0.117683 7 6 0 -0.676477 1.263747 -0.738391 8 6 0 -0.676193 -1.264784 -0.737063 9 1 0 1.824318 -2.501072 -0.108307 10 1 0 3.757469 -1.240994 0.818874 11 1 0 3.756910 1.242657 0.818095 12 1 0 1.823296 2.501262 -0.110137 13 1 0 -0.991264 1.303948 -1.798281 14 16 0 -1.622090 -0.000062 0.169332 15 1 0 -0.790716 2.296096 -0.378948 16 8 0 -3.014409 -0.000216 -0.209947 17 8 0 -1.361174 0.000742 1.592028 18 1 0 -0.790206 -2.296740 -0.376445 19 1 0 -0.991035 -1.306209 -1.796882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423559 0.000000 3 C 2.441998 1.392814 0.000000 4 C 2.792216 2.410010 1.403340 0.000000 5 C 2.409989 2.792254 2.432565 1.396836 0.000000 6 C 1.392801 2.442024 2.826370 2.432545 1.403330 7 C 1.495736 2.415973 3.712516 4.244564 3.805793 8 C 2.415905 1.495750 2.576087 3.805851 4.244541 9 H 3.433367 2.160317 1.088019 2.165781 3.417321 10 H 3.880960 3.395057 2.158679 1.089512 2.157840 11 H 3.395038 3.880992 3.417554 2.157848 1.089512 12 H 2.160301 3.433380 3.914364 3.417312 2.165782 13 H 2.176798 2.907588 4.255766 4.905688 4.518854 14 S 2.540346 2.540494 3.731505 4.593187 4.593043 15 H 2.185656 3.363869 4.543236 4.824694 4.106290 16 O 3.801586 3.801767 5.037183 5.998225 5.998053 17 O 3.069998 3.070185 3.877659 4.491609 4.491375 18 H 3.363759 2.185645 2.767627 4.106358 4.824626 19 H 2.907623 2.176800 3.276379 4.518897 4.905774 6 7 8 9 10 6 C 0.000000 7 C 2.575963 0.000000 8 C 3.712434 2.528531 0.000000 9 H 3.914362 4.563425 2.859423 0.000000 10 H 3.417532 5.325287 4.698815 2.486872 0.000000 11 H 2.158672 4.698725 5.325240 4.313773 2.483652 12 H 1.088021 2.859198 4.563287 5.002334 4.313765 13 H 3.276363 1.106379 2.797112 5.026101 5.989716 14 S 3.731186 1.820812 1.820933 4.267302 5.558910 15 H 2.767457 1.099088 3.580674 5.470326 5.884877 16 O 5.036801 2.709757 2.710026 5.447742 6.961059 17 O 3.877184 2.737671 2.737777 4.392900 5.323550 18 H 4.543094 3.580644 1.099081 2.636169 4.819205 19 H 4.255845 2.797146 1.106372 3.493594 5.421690 11 12 13 14 15 11 H 0.000000 12 H 2.486878 0.000000 13 H 5.421655 3.493586 0.000000 14 S 5.558677 4.266780 2.443334 0.000000 15 H 4.819082 2.635795 1.743297 2.502825 0.000000 16 O 6.960774 5.447087 2.883881 1.443054 3.201003 17 O 5.323167 4.392131 3.650941 1.446424 3.078768 18 H 5.884771 5.470114 3.876467 2.502925 4.592837 19 H 5.989809 5.026172 2.610157 2.443409 3.876502 16 17 18 19 16 O 0.000000 17 O 2.445466 0.000000 18 H 3.201378 3.078850 0.000000 19 H 2.884098 3.651005 1.743309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489907 0.7448550 0.6799845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4464250970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000015 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786740482125E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=6.13D-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 -0.002537206 0.000243574 0.006337561 2 6 -0.002544731 -0.000226386 0.006342897 3 6 -0.000621517 -0.000437041 -0.000351735 4 6 0.000768567 0.000099733 -0.003575037 5 6 0.000775517 -0.000106551 -0.003574646 6 6 -0.000607038 0.000441136 -0.000356107 7 6 -0.002093816 0.002692455 0.007923256 8 6 -0.002104377 -0.002670554 0.007936662 9 1 0.000034137 -0.000032819 -0.000197365 10 1 0.000175759 0.000010136 -0.000526671 11 1 0.000176721 -0.000011503 -0.000526474 12 1 0.000036224 0.000033056 -0.000198017 13 1 0.000112230 0.001251738 0.000711137 14 16 0.002447732 -0.000012555 -0.010901797 15 1 -0.000166887 -0.000110764 0.001570242 16 8 0.002010806 -0.000016871 -0.006446662 17 8 0.004193959 -0.000010061 -0.006451434 18 1 -0.000167650 0.000113405 0.001570909 19 1 0.000111572 -0.001250129 0.000713280 ------------------------------------------------------------------- Cartesian Forces: Max 0.010901797 RMS 0.002991461 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004194461 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 = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12739 # 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 0.698804 0.711824 -0.555984 2 6 0 0.699005 -0.712399 -0.555350 3 6 0 1.818746 -1.413775 -0.116988 4 6 0 2.913624 -0.697750 0.391482 5 6 0 2.913338 0.698750 0.391021 6 6 0 1.818213 1.413963 -0.118034 7 6 0 -0.679287 1.268768 -0.725497 8 6 0 -0.679017 -1.269771 -0.724149 9 1 0 1.824992 -2.501737 -0.111860 10 1 0 3.761630 -1.240793 0.807525 11 1 0 3.761091 1.242427 0.806749 12 1 0 1.824014 2.501933 -0.113705 13 1 0 -0.989028 1.329094 -1.785802 14 16 0 -1.621264 -0.000068 0.163030 15 1 0 -0.792902 2.295579 -0.347889 16 8 0 -3.012354 -0.000238 -0.218625 17 8 0 -1.356164 0.000730 1.584484 18 1 0 -0.792403 -2.296172 -0.345373 19 1 0 -0.988811 -1.331328 -1.784362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424223 0.000000 3 C 2.442367 1.392088 0.000000 4 C 2.791060 2.408577 1.403564 0.000000 5 C 2.408558 2.791098 2.432893 1.396500 0.000000 6 C 1.392076 2.442394 2.827738 2.432872 1.403555 7 C 1.496013 2.419434 3.715708 4.245450 3.805061 8 C 2.419378 1.496029 2.574529 3.805116 4.245432 9 H 3.434024 2.160153 1.087992 2.166296 3.417675 10 H 3.879790 3.393568 2.158575 1.089542 2.157522 11 H 3.393550 3.879823 3.417807 2.157530 1.089541 12 H 2.160138 3.434039 3.915713 3.417665 2.166298 13 H 2.177671 2.920815 4.265192 4.907072 4.512688 14 S 2.531104 2.531231 3.729697 4.593926 4.593794 15 H 2.185583 3.364039 4.542392 4.821309 4.102690 16 O 3.793882 3.794040 5.034674 5.997997 5.997840 17 O 3.051253 3.051419 3.869868 4.488008 4.487787 18 H 3.363940 2.185572 2.765661 4.102748 4.821240 19 H 2.920860 2.177674 3.266390 4.512728 4.907165 6 7 8 9 10 6 C 0.000000 7 C 2.574412 0.000000 8 C 3.715637 2.538539 0.000000 9 H 3.915711 4.567786 2.857044 0.000000 10 H 3.417785 5.326330 4.697469 2.487130 0.000000 11 H 2.158570 4.697385 5.326288 4.314057 2.483220 12 H 1.087994 2.856834 4.567664 5.003670 4.314049 13 H 3.266383 1.106266 2.824413 5.039450 5.991528 14 S 3.729408 1.812938 1.813025 4.267387 5.561503 15 H 2.765502 1.099926 3.586957 5.470222 5.880873 16 O 5.034328 2.703793 2.704021 5.446909 6.962673 17 O 3.869426 2.720679 2.720751 4.388585 5.323237 18 H 4.542257 3.586933 1.099921 2.635819 4.814791 19 H 4.265285 2.824447 1.106261 3.476293 5.412279 11 12 13 14 15 11 H 0.000000 12 H 2.487139 0.000000 13 H 5.412251 3.476300 0.000000 14 S 5.561287 4.266911 2.442199 0.000000 15 H 4.814683 2.635464 1.743603 2.493435 0.000000 16 O 6.962411 5.446312 2.883923 1.442495 3.195850 17 O 5.322873 4.387868 3.641176 1.445964 3.052485 18 H 5.880763 5.470020 3.905899 2.493507 4.591752 19 H 5.991631 5.039540 2.660422 2.442250 3.905930 16 17 18 19 16 O 0.000000 17 O 2.448299 0.000000 18 H 3.196179 3.052529 0.000000 19 H 2.884105 3.641216 1.743614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591808 0.7467835 0.6798398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6380246188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000113 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801466632136E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.56D-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=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002041400 0.000184158 0.005485350 2 6 -0.002047290 -0.000168779 0.005489178 3 6 -0.000416799 -0.000305953 -0.000056788 4 6 0.001006430 0.000061242 -0.003472818 5 6 0.001012833 -0.000068023 -0.003473194 6 6 -0.000403764 0.000309630 -0.000061477 7 6 -0.001179187 0.002936649 0.006496990 8 6 -0.001185123 -0.002920363 0.006506081 9 1 0.000026810 -0.000021616 -0.000138078 10 1 0.000203276 0.000012302 -0.000540069 11 1 0.000204190 -0.000013620 -0.000540004 12 1 0.000028770 0.000021823 -0.000138781 13 1 0.000136984 0.001107494 0.000628218 14 16 0.000224046 -0.000006957 -0.008122069 15 1 -0.000048865 -0.000074119 0.001312983 16 8 0.001135804 -0.000015611 -0.006446042 17 8 0.003255882 -0.000008207 -0.004872849 18 1 -0.000049233 0.000076264 0.001313440 19 1 0.000136635 -0.001106315 0.000629929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122069 RMS 0.002479707 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 = 0.005015729 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.37134 # 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 0.695024 0.712117 -0.545352 2 6 0 0.695214 -0.712663 -0.544711 3 6 0 1.818104 -1.414319 -0.116870 4 6 0 2.916016 -0.697621 0.384337 5 6 0 2.915743 0.698607 0.383874 6 6 0 1.817597 1.414515 -0.117926 7 6 0 -0.681109 1.274595 -0.712957 8 6 0 -0.680848 -1.275568 -0.711594 9 1 0 1.825619 -2.502261 -0.114519 10 1 0 3.767143 -1.240569 0.794142 11 1 0 3.766626 1.242172 0.793365 12 1 0 1.824687 2.502461 -0.116382 13 1 0 -0.986023 1.354651 -1.773094 14 16 0 -1.621674 -0.000072 0.157512 15 1 0 -0.793368 2.295573 -0.317399 16 8 0 -3.011073 -0.000262 -0.228611 17 8 0 -1.351955 0.000719 1.577842 18 1 0 -0.792874 -2.296116 -0.314872 19 1 0 -0.985812 -1.356862 -1.771619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424780 0.000000 3 C 2.442670 1.391492 0.000000 4 C 2.790070 2.407346 1.403665 0.000000 5 C 2.407330 2.790107 2.433108 1.396228 0.000000 6 C 1.391483 2.442697 2.828834 2.433086 1.403657 7 C 1.496066 2.423173 3.719092 4.246528 3.804227 8 C 2.423129 1.496081 2.572491 3.804276 4.246514 9 H 3.434543 2.159986 1.087970 2.166690 3.417941 10 H 3.878807 3.392338 2.158445 1.089564 2.157221 11 H 3.392324 3.878840 3.417925 2.157229 1.089563 12 H 2.159973 3.434559 3.916787 3.417930 2.166692 13 H 2.178560 2.934156 4.274740 4.908385 4.506294 14 S 2.523553 2.523663 3.729270 4.596592 4.596471 15 H 2.185086 3.364079 4.541288 4.817797 4.098730 16 O 3.787210 3.787347 5.033189 5.999366 5.999225 17 O 3.033836 3.033982 3.863115 4.486392 4.486185 18 H 3.363990 2.185076 2.762965 4.098774 4.817723 19 H 2.934215 2.178565 3.256292 4.506329 4.908486 6 7 8 9 10 6 C 0.000000 7 C 2.572386 0.000000 8 C 3.719034 2.550164 0.000000 9 H 3.916785 4.572358 2.853708 0.000000 10 H 3.417904 5.327696 4.696072 2.487378 0.000000 11 H 2.158441 4.695999 5.327658 4.314225 2.482741 12 H 1.087971 2.853518 4.572252 5.004723 4.314217 13 H 3.256294 1.106017 2.852713 5.052917 5.993201 14 S 3.729009 1.807528 1.807592 4.268346 5.566281 15 H 2.762823 1.100665 3.594593 5.469868 5.876911 16 O 5.032881 2.699738 2.699931 5.446706 6.966247 17 O 3.862707 2.705653 2.705700 4.384743 5.325425 18 H 4.541159 3.594571 1.100662 2.634225 4.810182 19 H 4.274848 2.852749 1.106013 3.458621 5.402521 11 12 13 14 15 11 H 0.000000 12 H 2.487388 0.000000 13 H 5.402503 3.458649 0.000000 14 S 5.566081 4.267915 2.442656 0.000000 15 H 4.810093 2.633898 1.743989 2.486286 0.000000 16 O 6.966009 5.446172 2.884795 1.442054 3.193267 17 O 5.325081 4.384081 3.632604 1.445713 3.028252 18 H 5.876795 5.469677 3.935965 2.486337 4.591690 19 H 5.993312 5.053028 2.711514 2.442693 3.935997 16 17 18 19 16 O 0.000000 17 O 2.452742 0.000000 18 H 3.193555 3.028265 0.000000 19 H 2.884947 3.632627 1.744000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681004 0.7482361 0.6793175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7773009315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000193 0.000001 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814025791348E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.001563862 0.000137130 0.004696637 2 6 -0.001568230 -0.000123743 0.004699087 3 6 -0.000203261 -0.000191429 0.000150255 4 6 0.001250908 0.000038339 -0.003346552 5 6 0.001256599 -0.000044871 -0.003347760 6 6 -0.000192010 0.000194536 0.000145477 7 6 -0.000655325 0.002699187 0.005435359 8 6 -0.000658296 -0.002686526 0.005440961 9 1 0.000021609 -0.000012858 -0.000078321 10 1 0.000220692 0.000012122 -0.000536796 11 1 0.000221533 -0.000013341 -0.000536900 12 1 0.000023365 0.000013034 -0.000079048 13 1 0.000144712 0.000938355 0.000555698 14 16 -0.001118851 -0.000003767 -0.006084602 15 1 0.000008315 -0.000066127 0.001087562 16 8 0.000560196 -0.000014056 -0.006220909 17 8 0.002099135 -0.000006453 -0.003624956 18 1 0.000008182 0.000067890 0.001087798 19 1 0.000144586 -0.000937424 0.000557009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220909 RMS 0.002092849 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 = 0.005769946 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.61537 # 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 0.691718 0.712361 -0.534748 2 6 0 0.691900 -0.712876 -0.534103 3 6 0 1.817863 -1.414710 -0.116332 4 6 0 2.919372 -0.697512 0.376321 5 6 0 2.919112 0.698482 0.375854 6 6 0 1.817382 1.414912 -0.117399 7 6 0 -0.682259 1.280513 -0.700615 8 6 0 -0.682003 -1.281458 -0.699242 9 1 0 1.826241 -2.502633 -0.116001 10 1 0 3.774044 -1.240371 0.778843 11 1 0 3.773550 1.241940 0.778061 12 1 0 1.825357 2.502839 -0.117885 13 1 0 -0.982456 1.379511 -1.760186 14 16 0 -1.623086 -0.000075 0.152691 15 1 0 -0.792843 2.295561 -0.287878 16 8 0 -3.010406 -0.000286 -0.239708 17 8 0 -1.349276 0.000708 1.572136 18 1 0 -0.792351 -2.296057 -0.285346 19 1 0 -0.982246 -1.381700 -1.758679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425238 0.000000 3 C 2.442889 1.391005 0.000000 4 C 2.789306 2.406396 1.403710 0.000000 5 C 2.406381 2.789342 2.433224 1.395994 0.000000 6 C 1.390998 2.442915 2.829623 2.433203 1.403703 7 C 1.496036 2.426858 3.722395 4.247837 3.803606 8 C 2.426826 1.496050 2.570384 3.803647 4.247826 9 H 3.434921 2.159808 1.087955 2.166974 3.418102 10 H 3.878068 3.391414 2.158327 1.089579 2.156955 11 H 3.391402 3.878099 3.417959 2.156963 1.089579 12 H 2.159797 3.434937 3.917557 3.418092 2.166975 13 H 2.179369 2.947004 4.283890 4.909475 4.499856 14 S 2.517629 2.517723 3.730107 4.601125 4.601016 15 H 2.184351 3.363894 4.539970 4.814580 4.095096 16 O 3.781618 3.781735 5.032693 6.002323 6.002197 17 O 3.018455 3.018583 3.858122 4.487632 4.487440 18 H 3.363814 2.184340 2.760173 4.095123 4.814499 19 H 2.947076 2.179376 3.246384 4.499885 4.909581 6 7 8 9 10 6 C 0.000000 7 C 2.570293 0.000000 8 C 3.722348 2.561972 0.000000 9 H 3.917555 4.576740 2.850040 0.000000 10 H 3.417938 5.329380 4.694974 2.487566 0.000000 11 H 2.158324 4.694913 5.329345 4.314300 2.482311 12 H 1.087956 2.849876 4.576652 5.005473 4.314292 13 H 3.246397 1.105717 2.880388 5.065883 5.994559 14 S 3.729873 1.803661 1.803710 4.269995 5.573097 15 H 2.760050 1.101318 3.602301 5.469169 5.873428 16 O 5.032422 2.696877 2.697041 5.447036 6.971658 17 O 3.857749 2.692250 2.692278 4.381830 5.330853 18 H 4.539846 3.602281 1.101316 2.632181 4.806135 19 H 4.284011 2.880429 1.105714 3.441292 5.392707 11 12 13 14 15 11 H 0.000000 12 H 2.487577 0.000000 13 H 5.392700 3.441342 0.000000 14 S 5.572914 4.269608 2.443923 0.000000 15 H 4.806068 2.631888 1.744360 2.480594 0.000000 16 O 6.971444 5.446566 2.885875 1.441746 3.192306 17 O 5.330531 4.381224 3.624917 1.445614 3.005931 18 H 5.873305 5.468989 3.964984 2.480631 4.591619 19 H 5.994676 5.066013 2.761211 2.443951 3.965019 16 17 18 19 16 O 0.000000 17 O 2.458075 0.000000 18 H 3.192556 3.005917 0.000000 19 H 2.886002 3.624927 1.744369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763538 0.7491582 0.6784290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8722261629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824788670348E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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= 43 RMS=9.49D-08 Max=1.64D-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 -0.001138127 0.000102659 0.004012126 2 6 -0.001141247 -0.000091250 0.004013542 3 6 0.000002561 -0.000100339 0.000277586 4 6 0.001462449 0.000024430 -0.003211500 5 6 0.001467386 -0.000030529 -0.003213443 6 6 0.000011970 0.000102850 0.000272906 7 6 -0.000354369 0.002252942 0.004609767 8 6 -0.000355651 -0.002242602 0.004612760 9 1 0.000020071 -0.000006533 -0.000027557 10 1 0.000228927 0.000011011 -0.000522584 11 1 0.000229677 -0.000012115 -0.000522849 12 1 0.000021582 0.000006684 -0.000028272 13 1 0.000140993 0.000767025 0.000489492 14 16 -0.001863253 -0.000002205 -0.004559418 15 1 0.000029446 -0.000068787 0.000893929 16 8 0.000218952 -0.000012376 -0.005856586 17 8 0.000848209 -0.000004897 -0.002624290 18 1 0.000029424 0.000070230 0.000893947 19 1 0.000141000 -0.000766199 0.000490444 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856586 RMS 0.001791726 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 = 0.006346465 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85939 # 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 0.688998 0.712562 -0.524240 2 6 0 0.689172 -0.713047 -0.523592 3 6 0 1.818130 -1.414950 -0.115455 4 6 0 2.923780 -0.697414 0.367428 5 6 0 2.923533 0.698368 0.366954 6 6 0 1.817673 1.415158 -0.116535 7 6 0 -0.682922 1.286040 -0.688439 8 6 0 -0.682668 -1.286958 -0.687060 9 1 0 1.826964 -2.502864 -0.116250 10 1 0 3.782296 -1.240224 0.761777 11 1 0 3.781827 1.241760 0.760984 12 1 0 1.826127 2.503076 -0.118158 13 1 0 -0.978492 1.402772 -1.747200 14 16 0 -1.625289 -0.000077 0.148529 15 1 0 -0.791840 2.295262 -0.259746 16 8 0 -3.010175 -0.000310 -0.251706 17 8 0 -1.348824 0.000699 1.567451 18 1 0 -0.791348 -2.295713 -0.257213 19 1 0 -0.978282 -1.404936 -1.745668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425609 0.000000 3 C 2.443021 1.390608 0.000000 4 C 2.788791 2.405750 1.403743 0.000000 5 C 2.405738 2.788823 2.433258 1.395782 0.000000 6 C 1.390602 2.443045 2.830108 2.433240 1.403737 7 C 1.495995 2.430260 3.725442 4.249381 3.803384 8 C 2.430238 1.496008 2.568483 3.803416 4.249371 9 H 3.435169 2.159617 1.087950 2.167164 3.418163 10 H 3.877590 3.390798 2.158243 1.089589 2.156733 11 H 3.390788 3.877618 3.417947 2.156740 1.089588 12 H 2.159608 3.435184 3.918035 3.418153 2.167165 13 H 2.180033 2.958886 4.292231 4.910210 4.493510 14 S 2.513244 2.513325 3.732116 4.607410 4.607311 15 H 2.183524 3.363470 4.538550 4.811995 4.092288 16 O 3.777081 3.777179 5.033120 6.006754 6.006645 17 O 3.005768 3.005882 3.855624 4.492501 4.492323 18 H 3.363398 2.183513 2.757755 4.092299 4.811907 19 H 2.958969 2.180041 3.236914 4.493534 4.910317 6 7 8 9 10 6 C 0.000000 7 C 2.568408 0.000000 8 C 3.725404 2.572998 0.000000 9 H 3.918033 4.580690 2.846490 0.000000 10 H 3.417928 5.331351 4.694382 2.487672 0.000000 11 H 2.158242 4.694333 5.331319 4.314306 2.481985 12 H 1.087951 2.846352 4.580617 5.005940 4.314299 13 H 3.236937 1.105424 2.906209 5.077851 5.995457 14 S 3.731908 1.800741 1.800780 4.272249 5.581758 15 H 2.757653 1.101894 3.609268 5.468157 5.870766 16 O 5.032885 2.694725 2.694862 5.447847 6.978696 17 O 3.855283 2.680405 2.680419 4.380447 5.340168 18 H 4.538430 3.609248 1.101893 2.630274 4.803188 19 H 4.292361 2.906255 1.105421 3.424887 5.383076 11 12 13 14 15 11 H 0.000000 12 H 2.487683 0.000000 13 H 5.383080 3.424958 0.000000 14 S 5.581591 4.271904 2.445428 0.000000 15 H 4.803143 2.630017 1.744677 2.475864 0.000000 16 O 6.978507 5.447439 2.886672 1.441560 3.192291 17 O 5.339869 4.379895 3.617992 1.445605 2.985615 18 H 5.870636 5.467987 3.991726 2.475890 4.590976 19 H 5.995576 5.077996 2.807708 2.445451 3.991765 16 17 18 19 16 O 0.000000 17 O 2.463619 0.000000 18 H 3.192507 2.985581 0.000000 19 H 2.886777 3.617992 1.744685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842746 0.7495119 0.6771887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9275279074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834082849899E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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= 43 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=5.19D-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 -0.000779656 0.000077703 0.003446482 2 6 -0.000781851 -0.000068135 0.003447246 3 6 0.000187946 -0.000034302 0.000337653 4 6 0.001617076 0.000015222 -0.003075472 5 6 0.001621295 -0.000020774 -0.003077936 6 6 0.000195657 0.000036278 0.000333205 7 6 -0.000165221 0.001774030 0.003942641 8 6 -0.000165638 -0.001765303 0.003943749 9 1 0.000022440 -0.000002092 0.000008791 10 1 0.000229642 0.000009911 -0.000502621 11 1 0.000230296 -0.000010884 -0.000503014 12 1 0.000023702 0.000002226 0.000008113 13 1 0.000132067 0.000610212 0.000427020 14 16 -0.002231523 -0.000001523 -0.003386165 15 1 0.000033833 -0.000070828 0.000730720 16 8 0.000041683 -0.000010710 -0.005432770 17 8 -0.000377731 -0.000003595 -0.001805843 18 1 0.000033842 0.000071982 0.000730547 19 1 0.000132141 -0.000609416 0.000427656 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432770 RMS 0.001562096 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 = 0.006618978 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.10335 # 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 0.686929 0.712722 -0.513900 2 6 0 0.687098 -0.713179 -0.513250 3 6 0 1.818974 -1.415059 -0.114358 4 6 0 2.929201 -0.697325 0.357732 5 6 0 2.928966 0.698262 0.357250 6 6 0 1.818540 1.415273 -0.115452 7 6 0 -0.683173 1.290896 -0.676524 8 6 0 -0.682920 -1.291788 -0.675144 9 1 0 1.827922 -2.502976 -0.115449 10 1 0 3.791742 -1.240137 0.743207 11 1 0 3.791297 1.241639 0.742398 12 1 0 1.827130 2.503193 -0.117382 13 1 0 -0.974245 1.423738 -1.734371 14 16 0 -1.628090 -0.000078 0.145041 15 1 0 -0.790644 2.294602 -0.233478 16 8 0 -3.010208 -0.000334 -0.264348 17 8 0 -1.351135 0.000692 1.563904 18 1 0 -0.790151 -2.295013 -0.230953 19 1 0 -0.974032 -1.425874 -1.732820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425901 0.000000 3 C 2.443074 1.390286 0.000000 4 C 2.788504 2.405387 1.403785 0.000000 5 C 2.405377 2.788532 2.433233 1.395587 0.000000 6 C 1.390281 2.443095 2.830332 2.433216 1.403780 7 C 1.495965 2.433232 3.728131 4.251112 3.803610 8 C 2.433217 1.495977 2.566934 3.803634 4.251100 9 H 3.435308 2.159421 1.087955 2.167277 3.418138 10 H 3.877349 3.390455 2.158201 1.089594 2.156557 11 H 3.390448 3.877373 3.417914 2.156563 1.089593 12 H 2.159414 3.435321 3.918261 3.418130 2.167278 13 H 2.180503 2.969446 4.299452 4.910468 4.487344 14 S 2.510299 2.510369 3.735199 4.615224 4.615135 15 H 2.182706 3.362847 4.537167 4.810239 4.090570 16 O 3.773533 3.773615 5.034376 6.012433 6.012338 17 O 2.996325 2.996427 3.856230 4.501484 4.501320 18 H 3.362780 2.182694 2.755984 4.090566 4.810146 19 H 2.969537 2.180513 3.228067 4.487362 4.910574 6 7 8 9 10 6 C 0.000000 7 C 2.566873 0.000000 8 C 3.728100 2.582684 0.000000 9 H 3.918260 4.584089 2.843337 0.000000 10 H 3.417898 5.333538 4.694357 2.487698 0.000000 11 H 2.158200 4.694321 5.333507 4.314266 2.481777 12 H 1.087956 2.843224 4.584029 5.006170 4.314260 13 H 3.228098 1.105174 2.929319 5.088431 5.995770 14 S 3.735014 1.798458 1.798489 4.275088 5.591970 15 H 2.755901 1.102391 3.615088 5.466953 5.869119 16 O 5.034175 2.693002 2.693116 5.449119 6.987046 17 O 3.855919 2.670265 2.670271 4.381209 5.353727 18 H 4.537050 3.615069 1.102391 2.628859 4.801614 19 H 4.299587 2.929369 1.105171 3.409836 5.373808 11 12 13 14 15 11 H 0.000000 12 H 2.487708 0.000000 13 H 5.373820 3.409924 0.000000 14 S 5.591820 4.274783 2.446825 0.000000 15 H 4.801588 2.628636 1.744934 2.471871 0.000000 16 O 6.986881 5.448769 2.886883 1.441475 3.192828 17 O 5.353451 4.380708 3.611886 1.445640 2.967617 18 H 5.868985 5.466794 4.015378 2.471889 4.589615 19 H 5.995890 5.088587 2.849612 2.446844 4.015420 16 17 18 19 16 O 0.000000 17 O 2.468811 0.000000 18 H 3.193011 2.967570 0.000000 19 H 2.886968 3.611881 1.744941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919279 0.7492883 0.6756271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9456743260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842234383846E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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= 43 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 -0.000492040 0.000058960 0.002996314 2 6 -0.000493603 -0.000051016 0.002996714 3 6 0.000344772 0.000008806 0.000344922 4 6 0.001708057 0.000008382 -0.002941991 5 6 0.001711629 -0.000013329 -0.002944738 6 6 0.000351024 -0.000007265 0.000340763 7 6 -0.000031847 0.001349285 0.003402176 8 6 -0.000031882 -0.001341803 0.003401965 9 1 0.000027741 0.000000971 0.000029919 10 1 0.000224797 0.000009160 -0.000480271 11 1 0.000225353 -0.000010015 -0.000480741 12 1 0.000028776 -0.000000852 0.000029289 13 1 0.000121810 0.000477435 0.000368729 14 16 -0.002374956 -0.000001226 -0.002472706 15 1 0.000032352 -0.000068046 0.000597534 16 8 -0.000027974 -0.000009157 -0.005012825 17 8 -0.001478273 -0.000002582 -0.001141364 18 1 0.000032354 0.000068945 0.000597216 19 1 0.000121910 -0.000476652 0.000369099 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012825 RMS 0.001397325 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 = 0.006473352 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34728 # 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 0.685525 0.712843 -0.503815 2 6 0 0.685689 -0.713275 -0.503164 3 6 0 1.820406 -1.415069 -0.113188 4 6 0 2.935460 -0.697245 0.347411 5 6 0 2.935237 0.698165 0.346919 6 6 0 1.819992 1.415288 -0.114296 7 6 0 -0.683047 1.294964 -0.665011 8 6 0 -0.682794 -1.295831 -0.663633 9 1 0 1.829232 -2.502999 -0.113949 10 1 0 3.802087 -1.240101 0.723550 11 1 0 3.801665 1.241572 0.722720 12 1 0 1.828480 2.503220 -0.115907 13 1 0 -0.969809 1.442009 -1.721959 14 16 0 -1.631300 -0.000080 0.142239 15 1 0 -0.789380 2.293639 -0.209454 16 8 0 -3.010346 -0.000357 -0.277353 17 8 0 -1.356415 0.000686 1.561553 18 1 0 -0.788887 -2.294014 -0.206943 19 1 0 -0.969591 -1.444115 -1.720396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443063 1.390028 0.000000 4 C 2.788394 2.405246 1.403841 0.000000 5 C 2.405238 2.788418 2.433168 1.395409 0.000000 6 C 1.390025 2.443081 2.830357 2.433154 1.403837 7 C 1.495941 2.435705 3.730424 4.252939 3.804228 8 C 2.435695 1.495950 2.565778 3.804245 4.252926 9 H 3.435360 2.159234 1.087966 2.167335 3.418054 10 H 3.877289 3.390326 2.158194 1.089594 2.156421 11 H 3.390320 3.877309 3.417875 2.156427 1.089593 12 H 2.159228 3.435372 3.918298 3.418047 2.167336 13 H 2.180754 2.978486 4.305385 4.910176 4.481400 14 S 2.508650 2.508711 3.739213 4.624223 4.624144 15 H 2.181951 3.362087 4.535942 4.809358 4.089972 16 O 3.770863 3.770931 5.036321 6.019020 6.018938 17 O 2.990390 2.990482 3.860221 4.514581 4.514431 18 H 3.362025 2.181938 2.754949 4.089956 4.809261 19 H 2.978581 2.180764 3.219945 4.481413 4.910279 6 7 8 9 10 6 C 0.000000 7 C 2.565729 0.000000 8 C 3.730398 2.590795 0.000000 9 H 3.918297 4.586909 2.840718 0.000000 10 H 3.417862 5.335830 4.694841 2.487663 0.000000 11 H 2.158194 4.694815 5.335799 4.314199 2.481673 12 H 1.087966 2.840627 4.586860 5.006219 4.314194 13 H 3.219982 1.104986 2.949270 5.097392 5.995433 14 S 3.739050 1.796657 1.796681 4.278495 5.603327 15 H 2.754883 1.102810 3.619659 5.465710 5.868508 16 O 5.036150 2.691553 2.691647 5.450819 6.996286 17 O 3.859939 2.661985 2.661986 4.384528 5.371400 18 H 4.535830 3.619640 1.102811 2.628092 4.801415 19 H 4.305521 2.949322 1.104983 3.396368 5.365016 11 12 13 14 15 11 H 0.000000 12 H 2.487672 0.000000 13 H 5.365034 3.396467 0.000000 14 S 5.603193 4.278227 2.447943 0.000000 15 H 4.801405 2.627901 1.745136 2.468535 0.000000 16 O 6.996144 5.450523 2.886364 1.441466 3.193700 17 O 5.371147 4.384073 3.606705 1.445688 2.952224 18 H 5.868373 5.465560 4.035575 2.468547 4.587654 19 H 5.995549 5.097552 2.886124 2.447959 4.035619 16 17 18 19 16 O 0.000000 17 O 2.473270 0.000000 18 H 3.193854 2.952171 0.000000 19 H 2.886432 3.606697 1.745142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992277 0.7485269 0.6737998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296457111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849551833721E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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= 43 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=4.88D-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 -0.000271322 0.000044277 0.002646762 2 6 -0.000272463 -0.000037698 0.002646983 3 6 0.000469179 0.000033719 0.000315371 4 6 0.001742491 0.000002997 -0.002813190 5 6 0.001745509 -0.000007350 -0.002816008 6 6 0.000474244 -0.000032519 0.000311510 7 6 0.000067711 0.001008537 0.002976707 8 6 0.000067815 -0.001002073 0.002975632 9 1 0.000034384 0.000002958 0.000038488 10 1 0.000216485 0.000008678 -0.000457279 11 1 0.000216948 -0.000009429 -0.000457779 12 1 0.000035227 -0.000002852 0.000037906 13 1 0.000111954 0.000372068 0.000317228 14 16 -0.002391769 -0.000001054 -0.001766519 15 1 0.000029784 -0.000061267 0.000493473 16 8 -0.000031219 -0.000007781 -0.004638261 17 8 -0.002386778 -0.000001863 -0.000621480 18 1 0.000029764 0.000061955 0.000493060 19 1 0.000112056 -0.000371305 0.000317396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638261 RMS 0.001287150 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 = 0.005936698 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.59123 # 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 0.684734 0.712929 -0.494065 2 6 0 0.684894 -0.713338 -0.493413 3 6 0 1.822372 -1.415015 -0.112082 4 6 0 2.942305 -0.697174 0.336698 5 6 0 2.942092 0.698078 0.336196 6 6 0 1.821976 1.415237 -0.113205 7 6 0 -0.682583 1.298260 -0.653988 8 6 0 -0.682330 -1.299103 -0.652616 9 1 0 1.830949 -2.502960 -0.112142 10 1 0 3.812962 -1.240103 0.703293 11 1 0 3.812562 1.241543 0.702440 12 1 0 1.830232 2.503186 -0.114126 13 1 0 -0.965277 1.457565 -1.710130 14 16 0 -1.634751 -0.000081 0.140093 15 1 0 -0.788089 2.292475 -0.187765 16 8 0 -3.010457 -0.000378 -0.290473 17 8 0 -1.364478 0.000681 1.560334 18 1 0 -0.787596 -2.292819 -0.185274 19 1 0 -0.965055 -1.459639 -1.708560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443005 1.389827 0.000000 4 C 2.788402 2.405255 1.403905 0.000000 5 C 2.405249 2.788421 2.433082 1.395253 0.000000 6 C 1.389824 2.443020 2.830252 2.433071 1.403902 7 C 1.495909 2.437684 3.732334 4.254765 3.805122 8 C 2.437678 1.495917 2.564983 3.805133 4.254752 9 H 3.435348 2.159065 1.087980 2.167356 3.417937 10 H 3.877346 3.390339 2.158212 1.089591 2.156321 11 H 3.390334 3.877362 3.417836 2.156325 1.089590 12 H 2.159060 3.435358 3.918209 3.417931 2.167357 13 H 2.180787 2.986015 4.310041 4.909338 4.475691 14 S 2.508096 2.508150 3.743971 4.634008 4.633937 15 H 2.181282 3.361251 4.534943 4.809252 4.090341 16 O 3.768911 3.768967 5.038775 6.026130 6.026060 17 O 2.987829 2.987913 3.867451 4.531298 4.531161 18 H 3.361194 2.181269 2.754602 4.090318 4.809155 19 H 2.986110 2.180797 3.212550 4.475700 4.909436 6 7 8 9 10 6 C 0.000000 7 C 2.564945 0.000000 8 C 3.732312 2.597364 0.000000 9 H 3.918208 4.589196 2.838653 0.000000 10 H 3.417825 5.338111 4.695702 2.487593 0.000000 11 H 2.158213 4.695684 5.338081 4.314121 2.481646 12 H 1.087980 2.838580 4.589155 5.006147 4.314117 13 H 3.212591 1.104866 2.966078 5.104724 5.994464 14 S 3.743827 1.795238 1.795258 4.282418 5.615374 15 H 2.754550 1.103158 3.623079 5.464548 5.868796 16 O 5.038631 2.690280 2.690355 5.452883 7.005965 17 O 3.867194 2.655544 2.655544 4.390462 5.392583 18 H 4.534836 3.623061 1.103159 2.627982 4.802385 19 H 4.310175 2.966129 1.104864 3.384480 5.356741 11 12 13 14 15 11 H 0.000000 12 H 2.487600 0.000000 13 H 5.356763 3.384586 0.000000 14 S 5.615254 4.282182 2.448725 0.000000 15 H 4.802387 2.627819 1.745297 2.465794 0.000000 16 O 7.005843 5.452633 2.885097 1.441512 3.194784 17 O 5.392352 4.390048 3.602472 1.445729 2.939455 18 H 5.868663 5.464408 4.052423 2.465802 4.585294 19 H 5.994575 5.104883 2.917204 2.448739 4.052467 16 17 18 19 16 O 0.000000 17 O 2.476841 0.000000 18 H 3.194912 2.939402 0.000000 19 H 2.885149 3.602464 1.745302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060701 0.7473153 0.6717806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8844434387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000399 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856291180497E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 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 -0.000108546 0.000032680 0.002377744 2 6 -0.000109421 -0.000027208 0.002377889 3 6 0.000561236 0.000046225 0.000264561 4 6 0.001734501 -0.000000995 -0.002690840 5 6 0.001737037 -0.000002820 -0.002693582 6 6 0.000565369 -0.000045283 0.000260987 7 6 0.000141342 0.000752143 0.002654295 8 6 0.000141464 -0.000746512 0.002652704 9 1 0.000040891 0.000004076 0.000038603 10 1 0.000206520 0.000008264 -0.000434600 11 1 0.000206902 -0.000008924 -0.000435096 12 1 0.000041574 -0.000003984 0.000038068 13 1 0.000103101 0.000292834 0.000275131 14 16 -0.002343130 -0.000000931 -0.001229451 15 1 0.000027785 -0.000053300 0.000415595 16 8 0.000002908 -0.000006595 -0.004327016 17 8 -0.003080479 -0.000001397 -0.000235282 18 1 0.000027745 0.000053831 0.000415134 19 1 0.000103201 -0.000292105 0.000275159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327016 RMS 0.001216216 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 = 0.005226526 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.83526 # 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 0.684458 0.712982 -0.484686 2 6 0 0.684615 -0.713370 -0.484034 3 6 0 1.824776 -1.414922 -0.111139 4 6 0 2.949482 -0.697114 0.325807 5 6 0 2.949279 0.698004 0.325293 6 6 0 1.824396 1.415149 -0.112276 7 6 0 -0.681838 1.300890 -0.643448 8 6 0 -0.681584 -1.301711 -0.642084 9 1 0 1.833064 -2.502885 -0.110350 10 1 0 3.824035 -1.240128 0.682860 11 1 0 3.823655 1.241540 0.681985 12 1 0 1.832378 2.503115 -0.112359 13 1 0 -0.960738 1.470726 -1.698900 14 16 0 -1.638310 -0.000083 0.138528 15 1 0 -0.786772 2.291195 -0.168184 16 8 0 -3.010448 -0.000397 -0.303552 17 8 0 -1.374874 0.000677 1.560077 18 1 0 -0.786281 -2.291512 -0.165716 19 1 0 -0.960510 -1.472766 -1.697329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442916 1.389674 0.000000 4 C 2.788477 2.405354 1.403971 0.000000 5 C 2.405349 2.788492 2.432989 1.395118 0.000000 6 C 1.389671 2.442928 2.830071 2.432980 1.403968 7 C 1.495863 2.439231 3.733912 4.256520 3.806171 8 C 2.439228 1.495869 2.564480 3.806178 4.256506 9 H 3.435291 2.158921 1.087995 2.167356 3.417808 10 H 3.877467 3.390439 2.158246 1.089585 2.156249 11 H 3.390435 3.877479 3.417800 2.156252 1.089585 12 H 2.158917 3.435299 3.918045 3.417803 2.167356 13 H 2.180633 2.992217 4.313588 4.908033 4.470200 14 S 2.508407 2.508454 3.749275 4.644218 4.644155 15 H 2.180699 3.360380 4.534175 4.809742 4.091437 16 O 3.767499 3.767545 5.041556 6.033429 6.033370 17 O 2.988190 2.988268 3.877453 4.550867 4.550742 18 H 3.360327 2.180686 2.754815 4.091409 4.809647 19 H 2.992310 2.180643 3.205801 4.470207 4.908125 6 7 8 9 10 6 C 0.000000 7 C 2.564450 0.000000 8 C 3.733893 2.602601 0.000000 9 H 3.918044 4.591038 2.837079 0.000000 10 H 3.417791 5.340296 4.696794 2.487510 0.000000 11 H 2.158246 4.696782 5.340268 4.314043 2.481669 12 H 1.087995 2.837020 4.591004 5.006001 4.314040 13 H 3.205844 1.104811 2.980133 5.110617 5.992960 14 S 3.749148 1.794117 1.794133 4.286770 5.627719 15 H 2.754774 1.103445 3.625551 5.463524 5.869759 16 O 5.041435 2.689108 2.689168 5.455216 7.015704 17 O 3.877218 2.650731 2.650731 4.398752 5.416435 18 H 4.534074 3.625533 1.103446 2.628443 4.804218 19 H 4.313716 2.980183 1.104809 3.373974 5.348953 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 5.348977 3.374083 0.000000 14 S 5.627613 4.286562 2.449188 0.000000 15 H 4.804227 2.628303 1.745429 2.463563 0.000000 16 O 7.015600 5.455006 2.883142 1.441596 3.196006 17 O 5.416224 4.398375 3.599094 1.445752 2.929031 18 H 5.869631 5.463394 4.066390 2.463568 4.582708 19 H 5.993065 5.110772 2.943493 2.449200 4.066433 16 17 18 19 16 O 0.000000 17 O 2.479559 0.000000 18 H 3.196111 2.928982 0.000000 19 H 2.883180 3.599087 1.745433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124089 0.7457636 0.6696426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8164513572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862634781154E-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=3.06D-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= 43 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 0.000007572 0.000023541 0.002169056 2 6 0.000006879 -0.000018935 0.002169173 3 6 0.000624532 0.000051480 0.000205382 4 6 0.001698304 -0.000003904 -0.002576386 5 6 0.001700441 0.000000547 -0.002578972 6 6 0.000627923 -0.000050733 0.000202082 7 6 0.000193708 0.000567585 0.002417368 8 6 0.000193805 -0.000562639 0.002415521 9 1 0.000046347 0.000004577 0.000034057 10 1 0.000196066 0.000007802 -0.000412889 11 1 0.000196382 -0.000008385 -0.000413360 12 1 0.000046907 -0.000004500 0.000033564 13 1 0.000095374 0.000235639 0.000243218 14 16 -0.002264708 -0.000000817 -0.000828397 15 1 0.000026689 -0.000046362 0.000359217 16 8 0.000055877 -0.000005600 -0.004077999 17 8 -0.003574198 -0.000001125 0.000037459 18 1 0.000026633 0.000046784 0.000358742 19 1 0.000095467 -0.000234954 0.000243163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077999 RMS 0.001169053 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 = 0.004585380 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07938 # 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 0.684587 0.713008 -0.475672 2 6 0 0.684742 -0.713378 -0.475019 3 6 0 1.827514 -1.414810 -0.110409 4 6 0 2.956797 -0.697065 0.314881 5 6 0 2.956603 0.697941 0.314357 6 6 0 1.827148 1.415040 -0.111560 7 6 0 -0.680874 1.302995 -0.633310 8 6 0 -0.680620 -1.303795 -0.631954 9 1 0 1.835523 -2.502789 -0.108769 10 1 0 3.835067 -1.240168 0.662533 11 1 0 3.834704 1.241554 0.661635 12 1 0 1.834864 2.503022 -0.110802 13 1 0 -0.956258 1.481983 -1.688170 14 16 0 -1.641894 -0.000084 0.137442 15 1 0 -0.785415 2.289850 -0.150289 16 8 0 -3.010259 -0.000414 -0.316524 17 8 0 -1.387078 0.000674 1.560564 18 1 0 -0.784927 -2.290144 -0.147846 19 1 0 -0.956025 -1.483990 -1.686601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442807 1.389560 0.000000 4 C 2.788587 2.405503 1.404034 0.000000 5 C 2.405499 2.788599 2.432896 1.395006 0.000000 6 C 1.389558 2.442817 2.829850 2.432888 1.404031 7 C 1.495801 2.440434 3.735224 4.258164 3.807283 8 C 2.440432 1.495806 2.564190 3.807286 4.258150 9 H 3.435203 2.158803 1.088010 2.167343 3.417678 10 H 3.877619 3.390587 2.158288 1.089578 2.156198 11 H 3.390585 3.877629 3.417767 2.156201 1.089578 12 H 2.158800 3.435209 3.917839 3.417674 2.167343 13 H 2.180332 2.997370 4.316263 4.906370 4.464898 14 S 2.509367 2.509408 3.754953 4.654592 4.654536 15 H 2.180187 3.359492 4.533597 4.810634 4.093015 16 O 3.766456 3.766493 5.044507 6.040676 6.040625 17 O 2.990898 2.990970 3.889646 4.572506 4.572392 18 H 3.359444 2.180175 2.755442 4.092984 4.810543 19 H 2.997459 2.180342 3.199571 4.464903 4.906456 6 7 8 9 10 6 C 0.000000 7 C 2.564167 0.000000 8 C 3.735207 2.606790 0.000000 9 H 3.917839 4.592536 2.835892 0.000000 10 H 3.417760 5.342341 4.697997 2.487428 0.000000 11 H 2.158289 4.697990 5.342315 4.313972 2.481722 12 H 1.088010 2.835845 4.592507 5.005811 4.313969 13 H 3.199614 1.104809 2.992012 5.115365 5.991052 14 S 3.754840 1.793218 1.793232 4.291454 5.640091 15 H 2.755409 1.103686 3.627295 5.462640 5.871164 16 O 5.044405 2.687985 2.688032 5.457715 7.025243 17 O 3.889431 2.647233 2.647236 4.408985 5.442145 18 H 4.533502 3.627279 1.103687 2.629354 4.806611 19 H 4.316385 2.992059 1.104807 3.364557 5.341577 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 H 5.341602 3.364665 0.000000 14 S 5.639997 4.291271 2.449384 0.000000 15 H 4.806626 2.629233 1.745541 2.461736 0.000000 16 O 7.025155 5.457539 2.880597 1.441704 3.197323 17 O 5.441954 4.408641 3.596409 1.445755 2.920504 18 H 5.871043 5.462520 4.078100 2.461739 4.579995 19 H 5.991151 5.115513 2.965974 2.449393 4.078141 16 17 18 19 16 O 0.000000 17 O 2.481568 0.000000 18 H 3.197409 2.920462 0.000000 19 H 2.880623 3.596403 1.745544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182607 0.7439762 0.6674436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7319489437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868696282009E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=1.56D-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= 43 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 0.000088365 0.000016466 0.002003971 2 6 0.000087800 -0.000012538 0.002004087 3 6 0.000664199 0.000053069 0.000146398 4 6 0.001645011 -0.000005975 -0.002470458 5 6 0.001646820 0.000002994 -0.002472852 6 6 0.000667015 -0.000052468 0.000143354 7 6 0.000229289 0.000438690 0.002245968 8 6 0.000229352 -0.000434298 0.002244050 9 1 0.000050417 0.000004716 0.000027541 10 1 0.000185659 0.000007297 -0.000392597 11 1 0.000185921 -0.000007815 -0.000393033 12 1 0.000050877 -0.000004651 0.000027085 13 1 0.000088644 0.000195517 0.000220347 14 16 -0.002174948 -0.000000714 -0.000533106 15 1 0.000026355 -0.000041269 0.000319281 16 8 0.000116915 -0.000004772 -0.003880216 17 8 -0.003902712 -0.000000985 0.000221114 18 1 0.000026291 0.000041616 0.000318815 19 1 0.000088729 -0.000194880 0.000220250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902712 RMS 0.001134242 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 = 0.004118188 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32357 # 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 0.685021 0.713011 -0.466987 2 6 0 0.685174 -0.713364 -0.466334 3 6 0 1.830494 -1.414687 -0.109904 4 6 0 2.964122 -0.697025 0.304003 5 6 0 2.963935 0.697888 0.303468 6 6 0 1.830139 1.414919 -0.111068 7 6 0 -0.679748 1.304713 -0.623463 8 6 0 -0.679493 -1.305495 -0.622115 9 1 0 1.838258 -2.502680 -0.107491 10 1 0 3.845916 -1.240215 0.642454 11 1 0 3.845568 1.241578 0.641535 12 1 0 1.837622 2.502916 -0.109549 13 1 0 -0.951877 1.491841 -1.677795 14 16 0 -1.645454 -0.000085 0.136734 15 1 0 -0.784003 2.288462 -0.133622 16 8 0 -3.009860 -0.000429 -0.329387 17 8 0 -1.400619 0.000671 1.561591 18 1 0 -0.783518 -2.288736 -0.131203 19 1 0 -0.951640 -1.493815 -1.676229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442686 1.389480 0.000000 4 C 2.788714 2.405679 1.404091 0.000000 5 C 2.405676 2.788724 2.432805 1.394913 0.000000 6 C 1.389478 2.442693 2.829606 2.432799 1.404089 7 C 1.495724 2.441380 3.736334 4.259687 3.808393 8 C 2.441379 1.495728 2.564043 3.808394 4.259673 9 H 3.435092 2.158708 1.088024 2.167323 3.417554 10 H 3.877783 3.390763 2.158335 1.089571 2.156165 11 H 3.390761 3.877791 3.417737 2.156167 1.089571 12 H 2.158706 3.435097 3.917610 3.417550 2.167323 13 H 2.179924 3.001750 4.318307 4.904458 4.459748 14 S 2.510797 2.510834 3.760870 4.664965 4.664915 15 H 2.179727 3.358592 4.533152 4.811765 4.094876 16 O 3.765645 3.765675 5.047507 6.047718 6.047675 17 O 2.995405 2.995473 3.903489 4.595571 4.595467 18 H 3.358547 2.179716 2.756351 4.094844 4.811679 19 H 3.001834 2.179933 3.193728 4.459751 4.904537 6 7 8 9 10 6 C 0.000000 7 C 2.564025 0.000000 8 C 3.736319 2.610208 0.000000 9 H 3.917609 4.593781 2.834989 0.000000 10 H 3.417731 5.344234 4.699226 2.487353 0.000000 11 H 2.158335 4.699222 5.344209 4.313908 2.481793 12 H 1.088024 2.834951 4.593756 5.005597 4.313906 13 H 3.193770 1.104848 3.002289 5.119268 5.988865 14 S 3.760770 1.792480 1.792492 4.296380 5.652329 15 H 2.756325 1.103891 3.628508 5.461866 5.872819 16 O 5.047422 2.686875 2.686912 5.460288 7.034430 17 O 3.903292 2.644739 2.644743 4.420739 5.469071 18 H 4.533064 3.628493 1.103892 2.630597 4.809324 19 H 4.318421 3.002333 1.104846 3.355931 5.334524 11 12 13 14 15 11 H 0.000000 12 H 2.487357 0.000000 13 H 5.334548 3.356036 0.000000 14 S 5.652245 4.296218 2.449368 0.000000 15 H 4.809341 2.630492 1.745640 2.460211 0.000000 16 O 7.034356 5.460142 2.877562 1.441829 3.198716 17 O 5.468897 4.420424 3.594243 1.445740 2.913409 18 H 5.872705 5.461755 4.088159 2.460213 4.577198 19 H 5.988957 5.119407 2.985656 2.449376 4.088197 16 17 18 19 16 O 0.000000 17 O 2.483034 0.000000 18 H 3.198785 2.913374 0.000000 19 H 2.877579 3.594239 1.745642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236768 0.7420369 0.6652237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6361602433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874540117530E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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= 41 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 0.000143451 0.000011066 0.001870061 2 6 0.000142979 -0.000007660 0.001870186 3 6 0.000685564 0.000053027 0.000092290 4 6 0.001582152 -0.000007486 -0.002372928 5 6 0.001583689 0.000004813 -0.002375119 6 6 0.000687922 -0.000052543 0.000089484 7 6 0.000252267 0.000350403 0.002121931 8 6 0.000252303 -0.000346460 0.002120055 9 1 0.000053119 0.000004680 0.000020649 10 1 0.000175504 0.000006799 -0.000373932 11 1 0.000175721 -0.000007265 -0.000374330 12 1 0.000053501 -0.000004625 0.000020229 13 1 0.000082716 0.000167897 0.000204493 14 16 -0.002082397 -0.000000617 -0.000317743 15 1 0.000026528 -0.000037912 0.000291311 16 8 0.000180292 -0.000004087 -0.003720379 17 8 -0.004104566 -0.000000928 0.000338494 18 1 0.000026460 0.000038209 0.000290869 19 1 0.000082795 -0.000167310 0.000204379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104566 RMS 0.001105017 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 = 0.003815718 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.56780 # 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 0.685679 0.712996 -0.458586 2 6 0 0.685830 -0.713335 -0.457932 3 6 0 1.833640 -1.414558 -0.109616 4 6 0 2.971378 -0.696994 0.293205 5 6 0 2.971197 0.697845 0.292660 6 6 0 1.833296 1.414792 -0.110792 7 6 0 -0.678502 1.306158 -0.613799 8 6 0 -0.678248 -1.306923 -0.612460 9 1 0 1.841202 -2.502564 -0.106543 10 1 0 3.856507 -1.240267 0.622674 11 1 0 3.856173 1.241608 0.621734 12 1 0 1.840586 2.502802 -0.108622 13 1 0 -0.947618 1.500729 -1.667630 14 16 0 -1.648968 -0.000086 0.136316 15 1 0 -0.782523 2.287033 -0.117778 16 8 0 -3.009234 -0.000442 -0.342163 17 8 0 -1.415130 0.000668 1.562991 18 1 0 -0.782041 -2.287289 -0.115384 19 1 0 -0.947375 -1.502673 -1.666068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442556 1.389427 0.000000 4 C 2.788849 2.405868 1.404140 0.000000 5 C 2.405866 2.788856 2.432716 1.394839 0.000000 6 C 1.389426 2.442562 2.829350 2.432711 1.404139 7 C 1.495635 2.442140 3.737293 4.261091 3.809464 8 C 2.442140 1.495639 2.563985 3.809463 4.261078 9 H 3.434966 2.158634 1.088037 2.167298 3.417436 10 H 3.877952 3.390953 2.158383 1.089564 2.156145 11 H 3.390951 3.877957 3.417708 2.156147 1.089564 12 H 2.158632 3.434970 3.917367 3.417433 2.167298 13 H 2.179443 3.005594 4.319919 4.902386 4.454713 14 S 2.512563 2.512595 3.766932 4.675242 4.675198 15 H 2.179303 3.357674 4.532787 4.813013 4.096876 16 O 3.764961 3.764985 5.050469 6.054469 6.054433 17 O 3.001264 3.001327 3.918544 4.619582 4.619487 18 H 3.357633 2.179293 2.757441 4.096844 4.812932 19 H 3.005672 2.179451 3.188159 4.454716 4.902459 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.737280 2.613082 0.000000 9 H 3.917366 4.594843 2.834279 0.000000 10 H 3.417703 5.345976 4.700426 2.487289 0.000000 11 H 2.158383 4.700424 5.345953 4.313851 2.481875 12 H 1.088037 2.834249 4.594822 5.005367 4.313850 13 H 3.188199 1.104916 3.011454 5.122584 5.986499 14 S 3.766843 1.791857 1.791867 4.301472 5.664349 15 H 2.757420 1.104071 3.629340 5.461163 5.874582 16 O 5.050398 2.685759 2.685787 5.462862 7.043187 17 O 3.918363 2.642980 2.642986 4.433646 5.496751 18 H 4.532705 3.629325 1.104072 2.632076 4.812184 19 H 4.320025 3.011494 1.104914 3.347845 5.327709 11 12 13 14 15 11 H 0.000000 12 H 2.487292 0.000000 13 H 5.327733 3.347945 0.000000 14 S 5.664275 4.301329 2.449195 0.000000 15 H 4.812202 2.631984 1.745729 2.458903 0.000000 16 O 7.043124 5.462740 2.874132 1.441966 3.200177 17 O 5.496593 4.433357 3.592445 1.445712 2.907343 18 H 5.874477 5.461062 4.097067 2.458905 4.574323 19 H 5.986584 5.122714 3.003402 2.449201 4.097102 16 17 18 19 16 O 0.000000 17 O 2.484105 0.000000 18 H 3.200232 2.907316 0.000000 19 H 2.874140 3.592443 1.745731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287177 0.7400072 0.6630086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5330378947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880201138969E-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=1.14D-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= 41 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 0.000180247 0.000007004 0.001758603 2 6 0.000179846 -0.000004008 0.001758740 3 6 0.000693206 0.000052349 0.000045007 4 6 0.001514570 -0.000008590 -0.002283150 5 6 0.001515880 0.000006163 -0.002285147 6 6 0.000695190 -0.000051950 0.000042427 7 6 0.000266142 0.000290618 0.002030708 8 6 0.000266154 -0.000287045 0.002028944 9 1 0.000054636 0.000004574 0.000014201 10 1 0.000165677 0.000006345 -0.000356892 11 1 0.000165861 -0.000006768 -0.000357253 12 1 0.000054956 -0.000004529 0.000013814 13 1 0.000077434 0.000149107 0.000193652 14 16 -0.001990663 -0.000000535 -0.000161561 15 1 0.000026967 -0.000035880 0.000271750 16 8 0.000242994 -0.000003517 -0.003586879 17 8 -0.004213505 -0.000000915 0.000408159 18 1 0.000026900 0.000036145 0.000271339 19 1 0.000077508 -0.000148567 0.000193538 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213505 RMS 0.001077948 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 = 0.003631512 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81205 # 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 0.686501 0.712966 -0.450425 2 6 0 0.686650 -0.713292 -0.449770 3 6 0 1.836898 -1.414425 -0.109525 4 6 0 2.978520 -0.696969 0.282495 5 6 0 2.978345 0.697809 0.281941 6 6 0 1.836563 1.414661 -0.110714 7 6 0 -0.677171 1.307419 -0.604233 8 6 0 -0.676917 -1.308167 -0.602902 9 1 0 1.844298 -2.502443 -0.105911 10 1 0 3.866809 -1.240322 0.603194 11 1 0 3.866486 1.241641 0.602236 12 1 0 1.843699 2.502683 -0.108011 13 1 0 -0.943487 1.508982 -1.657554 14 16 0 -1.652422 -0.000087 0.136118 15 1 0 -0.780968 2.285561 -0.102441 16 8 0 -3.008373 -0.000454 -0.354878 17 8 0 -1.430339 0.000665 1.564632 18 1 0 -0.780490 -2.285800 -0.100069 19 1 0 -0.943240 -1.510898 -1.655996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442421 1.389397 0.000000 4 C 2.788986 2.406065 1.404181 0.000000 5 C 2.406064 2.788992 2.432629 1.394779 0.000000 6 C 1.389396 2.442425 2.829086 2.432625 1.404180 7 C 1.495537 2.442772 3.738143 4.262386 3.810476 8 C 2.442772 1.495540 2.563976 3.810474 4.262374 9 H 3.434827 2.158576 1.088049 2.167269 3.417324 10 H 3.878119 3.391152 2.158430 1.089558 2.156136 11 H 3.391150 3.878124 3.417678 2.156137 1.089558 12 H 2.158574 3.434830 3.917114 3.417322 2.167269 13 H 2.178913 3.009085 4.321255 4.900220 4.449765 14 S 2.514564 2.514594 3.773068 4.685370 4.685331 15 H 2.178902 3.356733 4.532457 4.814293 4.098920 16 O 3.764331 3.764350 5.053331 6.060880 6.060850 17 O 3.008129 3.008187 3.934478 4.644202 4.644115 18 H 3.356696 2.178892 2.758641 4.098889 4.814218 19 H 3.009157 2.178920 3.182773 4.449767 4.900287 6 7 8 9 10 6 C 0.000000 7 C 2.563965 0.000000 8 C 3.738130 2.615587 0.000000 9 H 3.917114 4.595778 2.833693 0.000000 10 H 3.417674 5.347580 4.701565 2.487234 0.000000 11 H 2.158431 4.701565 5.347559 4.313801 2.481963 12 H 1.088049 2.833669 4.595759 5.005126 4.313800 13 H 3.182811 1.105006 3.019881 5.125512 5.984029 14 S 3.772989 1.791314 1.791322 4.306670 5.676112 15 H 2.758624 1.104233 3.629900 5.460496 5.876360 16 O 5.053272 2.684625 2.684645 5.465377 7.051475 17 O 3.934312 2.641750 2.641759 4.447416 5.524870 18 H 4.532382 3.629887 1.104234 2.633720 4.815080 19 H 4.321353 3.019918 1.105004 3.340104 5.321064 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 5.321086 3.340199 0.000000 14 S 5.676046 4.306544 2.448906 0.000000 15 H 4.815098 2.633639 1.745813 2.457749 0.000000 16 O 7.051422 5.465276 2.870386 1.442110 3.201706 17 O 5.524725 4.447152 3.590896 1.445674 2.901994 18 H 5.876262 5.460403 4.105204 2.457750 4.571362 19 H 5.984108 5.125633 3.019881 2.448910 4.105236 16 17 18 19 16 O 0.000000 17 O 2.484897 0.000000 18 H 3.201749 2.901974 0.000000 19 H 2.870387 3.590895 1.745815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334396 0.7379303 0.6608141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4254314007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885698071137E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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= 41 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 0.000204199 0.000003969 0.001663587 2 6 0.000203849 -0.000001299 0.001663733 3 6 0.000690848 0.000051458 0.000004977 4 6 0.001445235 -0.000009452 -0.002200224 5 6 0.001446352 0.000007225 -0.002202042 6 6 0.000692529 -0.000051126 0.000002610 7 6 0.000273532 0.000250400 0.001961503 8 6 0.000273530 -0.000247133 0.001959884 9 1 0.000055194 0.000004455 0.000008531 10 1 0.000156235 0.000005950 -0.000341374 11 1 0.000156390 -0.000006335 -0.000341700 12 1 0.000055463 -0.000004419 0.000008176 13 1 0.000072669 0.000136363 0.000186228 14 16 -0.001901256 -0.000000468 -0.000048727 15 1 0.000027518 -0.000034794 0.000257920 16 8 0.000303530 -0.000003041 -0.003470843 17 8 -0.004256007 -0.000000921 0.000444095 18 1 0.000027452 0.000035036 0.000257546 19 1 0.000072738 -0.000135868 0.000186121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256007 RMS 0.001051506 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 = 0.003529692 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.05632 # 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 0.687440 0.712925 -0.442464 2 6 0 0.687588 -0.713239 -0.441808 3 6 0 1.840223 -1.414289 -0.109610 4 6 0 2.985525 -0.696951 0.271869 5 6 0 2.985355 0.697780 0.271307 6 6 0 1.839896 1.414526 -0.110809 7 6 0 -0.675777 1.308557 -0.594698 8 6 0 -0.675523 -1.309290 -0.593374 9 1 0 1.847498 -2.502318 -0.105565 10 1 0 3.876812 -1.240377 0.583991 11 1 0 3.876499 1.241678 0.583014 12 1 0 1.846914 2.502560 -0.107686 13 1 0 -0.939484 1.516847 -1.647476 14 16 0 -1.655810 -0.000088 0.136089 15 1 0 -0.779337 2.284038 -0.087376 16 8 0 -3.007273 -0.000464 -0.367557 17 8 0 -1.446050 0.000661 1.566419 18 1 0 -0.778862 -2.284261 -0.085026 19 1 0 -0.939232 -1.518734 -1.645922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442282 1.389387 0.000000 4 C 2.789125 2.406267 1.404214 0.000000 5 C 2.406265 2.789130 2.432542 1.394731 0.000000 6 C 1.389386 2.442286 2.828816 2.432539 1.404213 7 C 1.495431 2.443317 3.738911 4.263583 3.811417 8 C 2.443317 1.495433 2.563988 3.811415 4.263571 9 H 3.434679 2.158531 1.088061 2.167236 3.417218 10 H 3.878285 3.391355 2.158476 1.089552 2.156136 11 H 3.391354 3.878288 3.417646 2.156137 1.089552 12 H 2.158529 3.434682 3.916855 3.417216 2.167236 13 H 2.178354 3.012354 4.322425 4.898008 4.444880 14 S 2.516731 2.516757 3.779231 4.695322 4.695287 15 H 2.178513 3.355765 4.532131 4.815552 4.100948 16 O 3.763700 3.763716 5.056052 6.066926 6.066901 17 O 3.015744 3.015799 3.951044 4.669195 4.669116 18 H 3.355731 2.178504 2.759903 4.100919 4.815483 19 H 3.012421 2.178361 3.177505 4.444882 4.898070 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.738901 2.617847 0.000000 9 H 3.916855 4.596622 2.833180 0.000000 10 H 3.417643 5.349060 4.702626 2.487186 0.000000 11 H 2.158476 4.702627 5.349040 4.313756 2.482055 12 H 1.088061 2.833160 4.596606 5.004878 4.313755 13 H 3.177541 1.105110 3.027846 5.128200 5.981507 14 S 3.779160 1.790828 1.790835 4.311928 5.687604 15 H 2.759888 1.104384 3.630265 5.459835 5.878092 16 O 5.056003 2.683468 2.683482 5.467788 7.059281 17 O 3.950893 2.640897 2.640908 4.461826 5.553216 18 H 4.532062 3.630253 1.104385 2.635476 4.817943 19 H 4.322516 3.027880 1.105109 3.332567 5.314534 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 5.314555 3.332656 0.000000 14 S 5.687545 4.311815 2.448534 0.000000 15 H 4.817961 2.635405 1.745893 2.456700 0.000000 16 O 7.059237 5.467705 2.866387 1.442259 3.203304 17 O 5.553084 4.461585 3.589506 1.445630 2.897129 18 H 5.878002 5.459750 4.112842 2.456701 4.568300 19 H 5.981580 5.128313 3.035581 2.448537 4.112871 16 17 18 19 16 O 0.000000 17 O 2.485495 0.000000 18 H 3.203337 2.897116 0.000000 19 H 2.866383 3.589507 1.745894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378894 0.7358358 0.6586500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3153509465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891041320567E-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=3.76D-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= 41 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 0.000219154 0.000001733 0.001580854 2 6 0.000218852 0.000000672 0.001581010 3 6 0.000681311 0.000050511 -0.000028211 4 6 0.001376011 -0.000010124 -0.002123222 5 6 0.001376970 0.000008065 -0.002124872 6 6 0.000682742 -0.000050237 -0.000030379 7 6 0.000276382 0.000223332 0.001906642 8 6 0.000276376 -0.000220320 0.001905186 9 1 0.000055009 0.000004339 0.000003740 10 1 0.000147195 0.000005615 -0.000327199 11 1 0.000147326 -0.000005972 -0.000327493 12 1 0.000055237 -0.000004310 0.000003413 13 1 0.000068351 0.000127684 0.000181054 14 16 -0.001814698 -0.000000406 0.000032600 15 1 0.000028059 -0.000034349 0.000247901 16 8 0.000361018 -0.000002644 -0.003366044 17 8 -0.004251710 -0.000000936 0.000456500 18 1 0.000027998 0.000034575 0.000247560 19 1 0.000068416 -0.000127229 0.000180960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251710 RMS 0.001025113 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 = 0.003484351 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30060 # 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 0.688466 0.712875 -0.434669 2 6 0 0.688612 -0.713177 -0.434013 3 6 0 1.843586 -1.414151 -0.109846 4 6 0 2.992380 -0.696938 0.261318 5 6 0 2.992214 0.697757 0.260747 6 6 0 1.843265 1.414389 -0.111056 7 6 0 -0.674339 1.309617 -0.585148 8 6 0 -0.674084 -1.310335 -0.583831 9 1 0 1.850764 -2.502190 -0.105472 10 1 0 3.886517 -1.240434 0.565032 11 1 0 3.886214 1.241715 0.564038 12 1 0 1.850194 2.502434 -0.107611 13 1 0 -0.935604 1.524493 -1.637331 14 16 0 -1.659132 -0.000089 0.136186 15 1 0 -0.777630 2.282458 -0.072419 16 8 0 -3.005935 -0.000474 -0.380216 17 8 0 -1.462125 0.000658 1.568282 18 1 0 -0.777158 -2.282666 -0.070089 19 1 0 -0.935348 -1.526355 -1.635780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426053 0.000000 3 C 2.442141 1.389393 0.000000 4 C 2.789264 2.406470 1.404239 0.000000 5 C 2.406468 2.789267 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828541 2.432454 1.404238 7 C 1.495319 2.443803 3.739621 4.264691 3.812286 8 C 2.443803 1.495321 2.564001 3.812282 4.264680 9 H 3.434524 2.158496 1.088072 2.167200 3.417117 10 H 3.878447 3.391561 2.158520 1.089546 2.156142 11 H 3.391560 3.878449 3.417613 2.156143 1.089546 12 H 2.158495 3.434526 3.916591 3.417115 2.167201 13 H 2.177779 3.015497 4.323509 4.895782 4.440039 14 S 2.519009 2.519033 3.785384 4.705085 4.705053 15 H 2.178131 3.354765 4.531787 4.816758 4.102926 16 O 3.763035 3.763047 5.058600 6.072595 6.072574 17 O 3.023923 3.023974 3.968063 4.694402 4.694330 18 H 3.354733 2.178122 2.761195 4.102899 4.816694 19 H 3.015558 2.177785 3.172308 4.440041 4.895839 6 7 8 9 10 6 C 0.000000 7 C 2.563995 0.000000 8 C 3.739611 2.619952 0.000000 9 H 3.916591 4.597402 2.832703 0.000000 10 H 3.417610 5.350428 4.703601 2.487146 0.000000 11 H 2.158520 4.703603 5.350410 4.313714 2.482149 12 H 1.088072 2.832687 4.597388 5.004625 4.313713 13 H 3.172341 1.105225 3.035541 5.130753 5.978969 14 S 3.785322 1.790382 1.790388 4.317208 5.698824 15 H 2.761182 1.104527 3.630486 5.459158 5.879743 16 O 5.058560 2.682289 2.682298 5.470064 7.066604 17 O 3.967924 2.640311 2.640322 4.476710 5.581648 18 H 4.531723 3.630475 1.104528 2.637313 4.820736 19 H 4.323593 3.035571 1.105224 3.325134 5.308080 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 5.308099 3.325218 0.000000 14 S 5.698771 4.317108 2.448103 0.000000 15 H 4.820753 2.637249 1.745971 2.455724 0.000000 16 O 7.066567 5.469995 2.862191 1.442411 3.204974 17 O 5.581529 4.476490 3.588211 1.445583 2.892585 18 H 5.879661 5.459081 4.120172 2.455725 4.565124 19 H 5.979036 5.130856 3.050849 2.448105 4.120198 16 17 18 19 16 O 0.000000 17 O 2.485960 0.000000 18 H 3.205000 2.892577 0.000000 19 H 2.862182 3.588214 1.745972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421050 0.7337439 0.6565221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2042005510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896237108975E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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= 41 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 0.000227831 0.000000113 0.001507498 2 6 0.000227566 0.000002076 0.001507659 3 6 0.000666726 0.000049565 -0.000055301 4 6 0.001308013 -0.000010651 -0.002051249 5 6 0.001308839 0.000008730 -0.002052742 6 6 0.000667947 -0.000049337 -0.000057286 7 6 0.000276071 0.000204964 0.001860851 8 6 0.000276060 -0.000202170 0.001859555 9 1 0.000054268 0.000004232 -0.000000211 10 1 0.000138566 0.000005338 -0.000314186 11 1 0.000138677 -0.000005668 -0.000314451 12 1 0.000054462 -0.000004209 -0.000000510 13 1 0.000064426 0.000121672 0.000177325 14 16 -0.001731187 -0.000000356 0.000091053 15 1 0.000028528 -0.000034334 0.000240339 16 8 0.000415017 -0.000002313 -0.003268274 17 8 -0.004214767 -0.000000947 0.000452652 18 1 0.000028470 0.000034550 0.000240033 19 1 0.000064488 -0.000121255 0.000177246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214767 RMS 0.000998623 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 = 0.003479873 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54488 # 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 0.689555 0.712818 -0.427015 2 6 0 0.689700 -0.713110 -0.426358 3 6 0 1.846962 -1.414011 -0.110214 4 6 0 2.999079 -0.696929 0.250829 5 6 0 2.998917 0.697738 0.250251 6 6 0 1.846647 1.414251 -0.111434 7 6 0 -0.672867 1.310628 -0.575551 8 6 0 -0.672613 -1.311333 -0.574241 9 1 0 1.854068 -2.502061 -0.105595 10 1 0 3.895933 -1.240490 0.546284 11 1 0 3.895638 1.241754 0.545275 12 1 0 1.853509 2.502306 -0.107752 13 1 0 -0.931839 1.532042 -1.627073 14 16 0 -1.662386 -0.000089 0.136381 15 1 0 -0.775850 2.280814 -0.057458 16 8 0 -3.004359 -0.000482 -0.392864 17 8 0 -1.478465 0.000654 1.570168 18 1 0 -0.775382 -2.281006 -0.055146 19 1 0 -0.931580 -1.533879 -1.625525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425928 0.000000 3 C 2.441998 1.389412 0.000000 4 C 2.789402 2.406673 1.404256 0.000000 5 C 2.406672 2.789404 2.432370 1.394667 0.000000 6 C 1.389411 2.442001 2.828262 2.432368 1.404255 7 C 1.495203 2.444251 3.740286 4.265721 3.813080 8 C 2.444251 1.495205 2.564005 3.813077 4.265711 9 H 3.434363 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391769 2.158561 1.089541 2.156155 11 H 3.391768 3.878608 3.417576 2.156155 1.089541 12 H 2.158468 3.434364 3.916323 3.417018 2.167162 13 H 2.177197 3.018578 4.324561 4.893562 4.435229 14 S 2.521364 2.521384 3.791504 4.714651 4.714624 15 H 2.177750 3.353729 4.531408 4.817892 4.104836 16 O 3.762308 3.762317 5.060955 6.077882 6.077864 17 O 3.032528 3.032575 3.985402 4.719712 4.719646 18 H 3.353700 2.177742 2.762498 4.104811 4.817833 19 H 3.018634 2.177203 3.167148 4.435230 4.893614 6 7 8 9 10 6 C 0.000000 7 C 2.564000 0.000000 8 C 3.740277 2.621962 0.000000 9 H 3.916323 4.598137 2.832240 0.000000 10 H 3.417575 5.351697 4.704488 2.487111 0.000000 11 H 2.158561 4.704491 5.351681 4.313674 2.482244 12 H 1.088083 2.832227 4.598124 5.004367 4.313674 13 H 3.167180 1.105346 3.043096 5.133241 5.976438 14 S 3.791449 1.789965 1.789971 4.322484 5.709775 15 H 2.762488 1.104665 3.630598 5.458450 5.881297 16 O 5.060923 2.681090 2.681095 5.472179 7.073447 17 O 3.985275 2.639911 2.639924 4.491942 5.610075 18 H 4.531350 3.630588 1.104666 2.639208 4.823440 19 H 4.324637 3.043124 1.105345 3.317740 5.301671 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301689 3.317818 0.000000 14 S 5.709728 4.322395 2.447630 0.000000 15 H 4.823457 2.639151 1.746048 2.454799 0.000000 16 O 7.073416 5.472122 2.857839 1.442565 3.206721 17 O 5.609966 4.491740 3.586963 1.445536 2.888246 18 H 5.881222 5.458380 4.127320 2.454799 4.561820 19 H 5.976499 5.133337 3.065921 2.447632 4.127344 16 17 18 19 16 O 0.000000 17 O 2.486333 0.000000 18 H 3.206740 2.888243 0.000000 19 H 2.857827 3.586967 1.746049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461158 0.7316680 0.6544340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0929565965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901289567107E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000232118 -0.000001047 0.001441428 2 6 0.000231887 0.000003053 0.001441595 3 6 0.000648690 0.000048629 -0.000077137 4 6 0.001241884 -0.000011078 -0.001983517 5 6 0.001242594 0.000009275 -0.001984872 6 6 0.000649734 -0.000048441 -0.000078948 7 6 0.000273560 0.000192260 0.001820583 8 6 0.000273548 -0.000189651 0.001819442 9 1 0.000053121 0.000004134 -0.000003407 10 1 0.000130345 0.000005108 -0.000302161 11 1 0.000130439 -0.000005417 -0.000302399 12 1 0.000053286 -0.000004115 -0.000003681 13 1 0.000060848 0.000117368 0.000174496 14 16 -0.001650776 -0.000000310 0.000132899 15 1 0.000028889 -0.000034605 0.000234314 16 8 0.000465313 -0.000002037 -0.003174803 17 8 -0.004155219 -0.000000955 0.000437696 18 1 0.000028834 0.000034812 0.000234039 19 1 0.000060906 -0.000116984 0.000174432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155219 RMS 0.000972062 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 = 0.003506603 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.78916 # 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 0.690690 0.712755 -0.419479 2 6 0 0.690834 -0.713036 -0.418821 3 6 0 1.850334 -1.413870 -0.110696 4 6 0 3.005620 -0.696923 0.240393 5 6 0 3.005461 0.697723 0.239808 6 6 0 1.850025 1.414111 -0.111925 7 6 0 -0.671371 1.311612 -0.565888 8 6 0 -0.671117 -1.312304 -0.564584 9 1 0 1.857387 -2.501930 -0.105904 10 1 0 3.905069 -1.240546 0.527717 11 1 0 3.904781 1.241793 0.526694 12 1 0 1.856838 2.502176 -0.108078 13 1 0 -0.928183 1.539571 -1.616675 14 16 0 -1.665572 -0.000090 0.136650 15 1 0 -0.774003 2.279100 -0.042420 16 8 0 -3.002548 -0.000490 -0.405507 17 8 0 -1.494999 0.000650 1.572040 18 1 0 -0.773538 -2.279277 -0.040124 19 1 0 -0.927919 -1.541385 -1.615128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425792 0.000000 3 C 2.441855 1.389442 0.000000 4 C 2.789539 2.406877 1.404265 0.000000 5 C 2.406876 2.789541 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827981 2.432281 1.404265 7 C 1.495084 2.444675 3.740916 4.266681 3.813804 8 C 2.444675 1.495085 2.563991 3.813801 4.266672 9 H 3.434197 2.158450 1.088093 2.167120 3.416925 10 H 3.878763 3.391977 2.158599 1.089537 2.156171 11 H 3.391977 3.878764 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916053 3.416924 2.167120 13 H 2.176614 3.021640 4.325615 4.891361 4.430439 14 S 2.523767 2.523785 3.797572 4.724021 4.723996 15 H 2.177369 3.352656 4.530986 4.818947 4.106672 16 O 3.761505 3.761511 5.063104 6.082786 6.082772 17 O 3.041459 3.041503 4.002964 4.745046 4.744987 18 H 3.352630 2.177362 2.763804 4.106649 4.818893 19 H 3.021691 2.176620 3.162004 4.430440 4.891409 6 7 8 9 10 6 C 0.000000 7 C 2.563987 0.000000 8 C 3.740908 2.623916 0.000000 9 H 3.916052 4.598838 2.831772 0.000000 10 H 3.417536 5.352877 4.705290 2.487080 0.000000 11 H 2.158599 4.705293 5.352863 4.313636 2.482339 12 H 1.088093 2.831762 4.598827 5.004107 4.313636 13 H 3.162033 1.105472 3.050600 5.135714 5.973926 14 S 3.797523 1.789570 1.789574 4.327734 5.720465 15 H 2.763795 1.104801 3.630622 5.457700 5.882744 16 O 5.063077 2.679873 2.679875 5.474115 7.079818 17 O 4.002849 2.639644 2.639657 4.507427 5.638432 18 H 4.530933 3.630613 1.104801 2.641149 4.826051 19 H 4.325685 3.050625 1.105471 3.310338 5.295287 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295304 3.310410 0.000000 14 S 5.720423 4.327656 2.447130 0.000000 15 H 4.826066 2.641098 1.746125 2.453908 0.000000 16 O 7.079792 5.474069 2.853367 1.442719 3.208547 17 O 5.638334 4.507243 3.585729 1.445489 2.884033 18 H 5.882676 5.457636 4.134371 2.453909 4.558377 19 H 5.973983 5.135802 3.080956 2.447131 4.134393 16 17 18 19 16 O 0.000000 17 O 2.486643 0.000000 18 H 3.208561 2.884033 0.000000 19 H 2.853353 3.585734 1.746126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499450 0.7296173 0.6523876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9822959509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906201773994E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-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= 41 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 0.000233349 -0.000001841 0.001381129 2 6 0.000233145 0.000003691 0.001381296 3 6 0.000628345 0.000047706 -0.000094542 4 6 0.001177976 -0.000011413 -0.001919345 5 6 0.001178589 0.000009709 -0.001920570 6 6 0.000629239 -0.000047549 -0.000096194 7 6 0.000269528 0.000183172 0.001783516 8 6 0.000269516 -0.000180724 0.001782518 9 1 0.000051687 0.000004042 -0.000005958 10 1 0.000122519 0.000004919 -0.000290970 11 1 0.000122598 -0.000005209 -0.000291185 12 1 0.000051828 -0.000004027 -0.000006208 13 1 0.000057576 0.000114124 0.000172201 14 16 -0.001573445 -0.000000272 0.000162652 15 1 0.000029127 -0.000035061 0.000229205 16 8 0.000511842 -0.000001805 -0.003083915 17 8 -0.004080126 -0.000000953 0.000415257 18 1 0.000029077 0.000035262 0.000228959 19 1 0.000057631 -0.000113769 0.000172153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080126 RMS 0.000945512 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 = 0.003556187 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03344 # 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 0.691859 0.712687 -0.412043 2 6 0 0.692002 -0.712959 -0.411384 3 6 0 1.853690 -1.413728 -0.111275 4 6 0 3.012003 -0.696921 0.230000 5 6 0 3.011848 0.697712 0.229409 6 6 0 1.853386 1.413970 -0.112513 7 6 0 -0.669857 1.312582 -0.556147 8 6 0 -0.669603 -1.313260 -0.554848 9 1 0 1.860704 -2.501798 -0.106371 10 1 0 3.913935 -1.240602 0.509304 11 1 0 3.913653 1.241831 0.508268 12 1 0 1.860164 2.502045 -0.108560 13 1 0 -0.924626 1.547131 -1.606116 14 16 0 -1.668692 -0.000090 0.136978 15 1 0 -0.772094 2.277311 -0.027257 16 8 0 -3.000503 -0.000497 -0.418145 17 8 0 -1.511677 0.000646 1.573868 18 1 0 -0.771631 -2.277473 -0.024977 19 1 0 -0.924358 -1.548924 -1.604570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425647 0.000000 3 C 2.441712 1.389483 0.000000 4 C 2.789675 2.407080 1.404268 0.000000 5 C 2.407080 2.789676 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827698 2.432194 1.404268 7 C 1.494962 2.445084 3.741520 4.267578 3.814461 8 C 2.445084 1.494962 2.563955 3.814458 4.267570 9 H 3.434029 2.158435 1.088104 2.167075 3.416833 10 H 3.878917 3.392186 2.158634 1.089532 2.156192 11 H 3.392186 3.878917 3.417496 2.156193 1.089532 12 H 2.158435 3.434029 3.915780 3.416832 2.167076 13 H 2.176035 3.024711 4.326694 4.889186 4.425663 14 S 2.526198 2.526215 3.803575 4.733195 4.733173 15 H 2.176985 3.351544 4.530516 4.819920 4.108433 16 O 3.760613 3.760618 5.065036 6.087309 6.087297 17 O 3.050642 3.050683 4.020680 4.770353 4.770299 18 H 3.351520 2.176979 2.765107 4.108411 4.819870 19 H 3.024758 2.176040 3.156859 4.425664 4.889230 6 7 8 9 10 6 C 0.000000 7 C 2.563952 0.000000 8 C 3.741513 2.625842 0.000000 9 H 3.915780 4.599515 2.831292 0.000000 10 H 3.417494 5.353979 4.706009 2.487052 0.000000 11 H 2.158634 4.706012 5.353965 4.313600 2.482433 12 H 1.088104 2.831283 4.599505 5.003844 4.313599 13 H 3.156886 1.105601 3.058110 5.138203 5.971443 14 S 3.803531 1.789190 1.789194 4.332944 5.730901 15 H 2.765099 1.104934 3.630572 5.456901 5.884086 16 O 5.065015 2.678644 2.678643 5.475861 7.085724 17 O 4.020574 2.639469 2.639483 4.523095 5.666680 18 H 4.530467 3.630564 1.104935 2.643130 4.828570 19 H 4.326758 3.058132 1.105601 3.302899 5.288914 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288929 3.302967 0.000000 14 S 5.730864 4.332874 2.446611 0.000000 15 H 4.828584 2.643084 1.746203 2.453043 0.000000 16 O 7.085702 5.475824 2.848806 1.442873 3.210454 17 O 5.666591 4.522928 3.584486 1.445444 2.879893 18 H 5.884024 5.456842 4.141377 2.453043 4.554785 19 H 5.971495 5.138284 3.096055 2.446611 4.141397 16 17 18 19 16 O 0.000000 17 O 2.486910 0.000000 18 H 3.210463 2.879896 0.000000 19 H 2.848790 3.584491 1.746203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536108 0.7275977 0.6503841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8726863702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910976270119E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=4.35D-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= 41 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 0.000232441 -0.000002352 0.001325468 2 6 0.000232264 0.000004069 0.001325632 3 6 0.000606536 0.000046792 -0.000108263 4 6 0.001116450 -0.000011675 -0.001858163 5 6 0.001116977 0.000010057 -0.001859272 6 6 0.000607303 -0.000046665 -0.000109768 7 6 0.000264442 0.000176335 0.001748155 8 6 0.000264432 -0.000174027 0.001747287 9 1 0.000050056 0.000003956 -0.000007967 10 1 0.000115069 0.000004762 -0.000280482 11 1 0.000115136 -0.000005037 -0.000280675 12 1 0.000050176 -0.000003945 -0.000008195 13 1 0.000054575 0.000111511 0.000170205 14 16 -0.001499129 -0.000000240 0.000183566 15 1 0.000029242 -0.000035632 0.000224612 16 8 0.000554642 -0.000001613 -0.002994582 17 8 -0.003994436 -0.000000943 0.000387881 18 1 0.000029197 0.000035828 0.000224391 19 1 0.000054626 -0.000111182 0.000170171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994436 RMS 0.000919062 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 = 0.003628020 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.27773 # 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 0.693054 0.712616 -0.404694 2 6 0 0.693196 -0.712879 -0.404034 3 6 0 1.857021 -1.413586 -0.111939 4 6 0 3.018230 -0.696922 0.219643 5 6 0 3.018077 0.697704 0.219046 6 6 0 1.856721 1.413828 -0.113185 7 6 0 -0.668330 1.313545 -0.546320 8 6 0 -0.668076 -1.314210 -0.545026 9 1 0 1.864005 -2.501666 -0.106970 10 1 0 3.922540 -1.240657 0.491022 11 1 0 3.922264 1.241870 0.489974 12 1 0 1.863473 2.501913 -0.109174 13 1 0 -0.921161 1.554756 -1.595385 14 16 0 -1.671747 -0.000091 0.137351 15 1 0 -0.770127 2.275444 -0.011941 16 8 0 -2.998228 -0.000504 -0.430778 17 8 0 -1.528463 0.000643 1.575632 18 1 0 -0.769667 -2.275591 -0.009676 19 1 0 -0.920889 -1.556528 -1.593840 --------------------------------------------------------------------- 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 2.789810 2.407283 1.404265 0.000000 5 C 2.407283 2.789811 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827414 2.432106 1.404265 7 C 1.494838 2.445484 3.742102 4.268419 3.815055 8 C 2.445484 1.494838 2.563895 3.815052 4.268411 9 H 3.433857 2.158425 1.088114 2.167029 3.416743 10 H 3.879068 3.392394 2.158666 1.089528 2.156216 11 H 3.392394 3.879068 3.417451 2.156216 1.089528 12 H 2.158425 3.433858 3.915505 3.416743 2.167029 13 H 2.175462 3.027810 4.327812 4.887042 4.420893 14 S 2.528645 2.528660 3.809503 4.742175 4.742156 15 H 2.176599 3.350391 4.529994 4.820813 4.110123 16 O 3.759626 3.759629 5.066745 6.091455 6.091445 17 O 3.060022 3.060059 4.038494 4.795593 4.795544 18 H 3.350369 2.176593 2.766406 4.110103 4.820768 19 H 3.027853 2.175466 3.151706 4.420894 4.887082 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742096 2.627756 0.000000 9 H 3.915505 4.600172 2.830791 0.000000 10 H 3.417450 5.355009 4.706651 2.487028 0.000000 11 H 2.158666 4.706654 5.354997 4.313563 2.482527 12 H 1.088114 2.830785 4.600164 5.003580 4.313563 13 H 3.151730 1.105733 3.065661 5.140729 5.968993 14 S 3.809464 1.788824 1.788827 4.338100 5.741092 15 H 2.766399 1.105067 3.630456 5.456048 5.885326 16 O 5.066728 2.677405 2.677403 5.477406 7.091173 17 O 4.038399 2.639360 2.639373 4.538891 5.694790 18 H 4.529949 3.630448 1.105067 2.645148 4.831004 19 H 4.327871 3.065681 1.105732 3.295407 5.282541 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282555 3.295469 0.000000 14 S 5.741059 4.338038 2.446080 0.000000 15 H 4.831017 2.645107 1.746281 2.452196 0.000000 16 O 7.091156 5.477377 2.844179 1.443026 3.212444 17 O 5.694709 4.538739 3.583216 1.445401 2.875792 18 H 5.885269 5.455994 4.148372 2.452196 4.551035 19 H 5.969040 5.140802 3.111284 2.446079 4.148390 16 17 18 19 16 O 0.000000 17 O 2.487146 0.000000 18 H 3.212450 2.875797 0.000000 19 H 2.844163 3.583222 1.746281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571277 0.7256130 0.6484238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7644502776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915615313309E-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=1.14D-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= 41 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 0.000230034 -0.000002653 0.001273581 2 6 0.000229878 0.000004254 0.001273742 3 6 0.000583879 0.000045887 -0.000118949 4 6 0.001057339 -0.000011884 -0.001799504 5 6 0.001057795 0.000010340 -0.001800506 6 6 0.000584535 -0.000045785 -0.000120316 7 6 0.000258632 0.000170858 0.001713578 8 6 0.000258624 -0.000168676 0.001712829 9 1 0.000048296 0.000003875 -0.000009530 10 1 0.000107975 0.000004632 -0.000270585 11 1 0.000108032 -0.000004893 -0.000270757 12 1 0.000048397 -0.000003866 -0.000009738 13 1 0.000051810 0.000109250 0.000168354 14 16 -0.001427731 -0.000000208 0.000197982 15 1 0.000029243 -0.000036270 0.000220275 16 8 0.000593807 -0.000001453 -0.002906228 17 8 -0.003901605 -0.000000925 0.000357363 18 1 0.000029201 0.000036462 0.000220076 19 1 0.000051859 -0.000108944 0.000168332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901605 RMS 0.000892787 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 = 0.003717211 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52201 # 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 0.694268 0.712542 -0.397420 2 6 0 0.694410 -0.712796 -0.396760 3 6 0 1.860318 -1.413443 -0.112676 4 6 0 3.024303 -0.696924 0.209315 5 6 0 3.024153 0.697698 0.208713 6 6 0 1.860022 1.413685 -0.113930 7 6 0 -0.666793 1.314507 -0.536404 8 6 0 -0.666539 -1.315160 -0.535113 9 1 0 1.867281 -2.501533 -0.107682 10 1 0 3.930894 -1.240711 0.472852 11 1 0 3.930622 1.241908 0.471793 12 1 0 1.866755 2.501781 -0.109900 13 1 0 -0.917780 1.562466 -1.584478 14 16 0 -1.674736 -0.000091 0.137761 15 1 0 -0.768109 2.273494 0.003544 16 8 0 -2.995725 -0.000510 -0.443403 17 8 0 -1.545328 0.000639 1.577316 18 1 0 -0.767651 -2.273627 0.005796 19 1 0 -0.917505 -1.564217 -1.582932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441427 1.389587 0.000000 4 C 2.789944 2.407485 1.404257 0.000000 5 C 2.407484 2.789945 2.432019 1.394622 0.000000 6 C 1.389587 2.441427 2.827129 2.432018 1.404257 7 C 1.494712 2.445880 3.742666 4.269209 3.815591 8 C 2.445880 1.494713 2.563810 3.815587 4.269201 9 H 3.433684 2.158419 1.088124 2.166980 3.416656 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392602 3.879217 3.417404 2.156242 1.089524 12 H 2.158419 3.433684 3.915230 3.416655 2.166980 13 H 2.174896 3.030948 4.328979 4.884931 4.416128 14 S 2.531096 2.531109 3.815350 4.750965 4.750948 15 H 2.176210 3.349198 4.529419 4.821630 4.111748 16 O 3.758538 3.758540 5.068227 6.095226 6.095218 17 O 3.069557 3.069591 4.056369 4.820741 4.820697 18 H 3.349178 2.176204 2.767702 4.111730 4.821589 19 H 3.030986 2.174900 3.146536 4.416129 4.884968 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742660 2.629667 0.000000 9 H 3.915230 4.600814 2.830269 0.000000 10 H 3.417403 5.355974 4.707221 2.487005 0.000000 11 H 2.158695 4.707224 5.355964 4.313528 2.482619 12 H 1.088124 2.830264 4.600807 5.003315 4.313527 13 H 3.146558 1.105865 3.073274 5.143304 5.966577 14 S 3.815315 1.788467 1.788470 4.343194 5.751045 15 H 2.767696 1.105199 3.630276 5.455138 5.886469 16 O 5.068213 2.676162 2.676158 5.478746 7.096174 17 O 4.056282 2.639296 2.639309 4.554775 5.722744 18 H 4.529379 3.630269 1.105199 2.647203 4.833362 19 H 4.329033 3.073292 1.105865 3.287850 5.276161 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276174 3.287906 0.000000 14 S 5.751016 4.343140 2.445541 0.000000 15 H 4.833374 2.647167 1.746360 2.451362 0.000000 16 O 7.096159 5.478723 2.839507 1.443178 3.214519 17 O 5.722671 4.554637 3.581907 1.445361 2.871707 18 H 5.886417 5.455090 4.155371 2.451363 4.547121 19 H 5.966621 5.143371 3.126683 2.445541 4.155388 16 17 18 19 16 O 0.000000 17 O 2.487360 0.000000 18 H 3.214522 2.871714 0.000000 19 H 2.839490 3.581913 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605072 0.7236657 0.6465067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6578091505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920121008725E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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= 41 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 0.000226563 -0.000002804 0.001224808 2 6 0.000226427 0.000004301 0.001224963 3 6 0.000560819 0.000044991 -0.000127145 4 6 0.001000606 -0.000012064 -0.001742983 5 6 0.001001000 0.000010587 -0.001743891 6 6 0.000561381 -0.000044912 -0.000128385 7 6 0.000252331 0.000166169 0.001679234 8 6 0.000252325 -0.000164096 0.001678588 9 1 0.000046456 0.000003797 -0.000010730 10 1 0.000101216 0.000004523 -0.000261184 11 1 0.000101265 -0.000004772 -0.000261340 12 1 0.000046543 -0.000003790 -0.000010920 13 1 0.000049251 0.000107164 0.000166553 14 16 -0.001359146 -0.000000182 0.000207579 15 1 0.000029139 -0.000036942 0.000216034 16 8 0.000629478 -0.000001319 -0.002818558 17 8 -0.003804051 -0.000000902 0.000324978 18 1 0.000029100 0.000037130 0.000215856 19 1 0.000049297 -0.000106879 0.000166543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804051 RMS 0.000866750 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 = 0.003821881 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.76629 # 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 0.695496 0.712465 -0.390212 2 6 0 0.695637 -0.712711 -0.389551 3 6 0 1.863577 -1.413300 -0.113478 4 6 0 3.030224 -0.696929 0.199011 5 6 0 3.030076 0.697694 0.198403 6 6 0 1.863285 1.413543 -0.114739 7 6 0 -0.665248 1.315470 -0.526397 8 6 0 -0.664995 -1.316111 -0.525110 9 1 0 1.870522 -2.501400 -0.108490 10 1 0 3.939004 -1.240764 0.454778 11 1 0 3.938736 1.241945 0.453709 12 1 0 1.870003 2.501649 -0.110721 13 1 0 -0.914478 1.570270 -1.573389 14 16 0 -1.677663 -0.000092 0.138199 15 1 0 -0.766043 2.271459 0.019206 16 8 0 -2.992997 -0.000516 -0.456016 17 8 0 -1.562253 0.000635 1.578908 18 1 0 -0.765588 -2.271577 0.021446 19 1 0 -0.914199 -1.572001 -1.571842 --------------------------------------------------------------------- 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 2.790077 2.407685 1.404243 0.000000 5 C 2.407685 2.790078 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826843 2.431929 1.404243 7 C 1.494586 2.446273 3.743214 4.269951 3.816071 8 C 2.446274 1.494586 2.563701 3.816068 4.269944 9 H 3.433509 2.158416 1.088134 2.166929 3.416570 10 H 3.879363 3.392810 2.158722 1.089521 2.156270 11 H 3.392810 3.879363 3.417355 2.156270 1.089521 12 H 2.158416 3.433509 3.914955 3.416570 2.166929 13 H 2.174339 3.034130 4.330199 4.882854 4.411365 14 S 2.533543 2.533554 3.821110 4.759567 4.759551 15 H 2.175818 3.347964 4.528792 4.822375 4.113316 16 O 3.757347 3.757348 5.069478 6.098626 6.098620 17 O 3.079216 3.079247 4.074272 4.845777 4.845737 18 H 3.347945 2.175813 2.768999 4.113300 4.822338 19 H 3.034165 2.174343 3.141346 4.411365 4.882887 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743209 2.631581 0.000000 9 H 3.914955 4.601443 2.829722 0.000000 10 H 3.417354 5.356881 4.707724 2.486984 0.000000 11 H 2.158722 4.707726 5.356872 4.313492 2.482710 12 H 1.088134 2.829718 4.601437 5.003050 4.313492 13 H 3.141367 1.105998 3.080961 5.145935 5.964198 14 S 3.821079 1.788120 1.788122 4.348220 5.760767 15 H 2.768994 1.105331 3.630034 5.454170 5.887521 16 O 5.069468 2.674918 2.674913 5.479874 7.100733 17 O 4.074194 2.639264 2.639277 4.570715 5.750528 18 H 4.528755 3.630028 1.105331 2.649298 4.835653 19 H 4.330247 3.080978 1.105998 3.280222 5.269771 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269783 3.280274 0.000000 14 S 5.760741 4.348172 2.444999 0.000000 15 H 4.835664 2.649266 1.746441 2.450541 0.000000 16 O 7.100721 5.479856 2.834807 1.443328 3.216680 17 O 5.750462 4.570591 3.580550 1.445324 2.867623 18 H 5.887475 5.454126 4.162385 2.450542 4.543036 19 H 5.964238 5.145997 3.142271 2.444998 4.162400 16 17 18 19 16 O 0.000000 17 O 2.487558 0.000000 18 H 3.216681 2.867631 0.000000 19 H 2.834790 3.580556 1.746441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637587 0.7217572 0.6446327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5529148272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924495377644E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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= 41 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 0.000222387 -0.000002758 0.001178638 2 6 0.000222267 0.000004164 0.001178788 3 6 0.000537569 0.000044103 -0.000133329 4 6 0.000946233 -0.000012137 -0.001688291 5 6 0.000946573 0.000010717 -0.001689111 6 6 0.000538051 -0.000044043 -0.000134454 7 6 0.000245693 0.000161901 0.001644813 8 6 0.000245689 -0.000159928 0.001644258 9 1 0.000044573 0.000003721 -0.000011634 10 1 0.000094771 0.000004431 -0.000252202 11 1 0.000094812 -0.000004668 -0.000252342 12 1 0.000044647 -0.000003716 -0.000011806 13 1 0.000046873 0.000105144 0.000164744 14 16 -0.001293245 -0.000000158 0.000213600 15 1 0.000028944 -0.000037626 0.000211796 16 8 0.000661812 -0.000001207 -0.002731466 17 8 -0.003703473 -0.000000874 0.000291618 18 1 0.000028908 0.000037810 0.000211636 19 1 0.000046916 -0.000104876 0.000164744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703473 RMS 0.000840996 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 = 0.003940263 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01058 # 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 0.696735 0.712387 -0.383063 2 6 0 0.696876 -0.712624 -0.382401 3 6 0 1.866794 -1.413157 -0.114335 4 6 0 3.035995 -0.696936 0.188726 5 6 0 3.035848 0.697692 0.188114 6 6 0 1.866504 1.413400 -0.115603 7 6 0 -0.663698 1.316436 -0.516299 8 6 0 -0.663444 -1.317065 -0.515016 9 1 0 1.873725 -2.501267 -0.109381 10 1 0 3.946877 -1.240817 0.436787 11 1 0 3.946613 1.241982 0.435708 12 1 0 1.873211 2.501516 -0.111623 13 1 0 -0.911248 1.578174 -1.562118 14 16 0 -1.680526 -0.000092 0.138661 15 1 0 -0.763936 2.269336 0.035047 16 8 0 -2.990046 -0.000521 -0.468613 17 8 0 -1.579224 0.000631 1.580397 18 1 0 -0.763483 -2.269438 0.037276 19 1 0 -0.910966 -1.579887 -1.560570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425011 0.000000 3 C 2.441145 1.389717 0.000000 4 C 2.790209 2.407885 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394628 0.000000 6 C 1.389717 2.441145 2.826558 2.431840 1.404225 7 C 1.494459 2.446666 3.743748 4.270651 3.816502 8 C 2.446667 1.494459 2.563569 3.816499 4.270645 9 H 3.433334 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 3.433334 3.914680 3.416486 2.166876 13 H 2.173792 3.037360 4.331473 4.880810 4.406601 14 S 2.535980 2.535990 3.826779 4.767983 4.767970 15 H 2.175423 3.346687 4.528113 4.823055 4.114833 16 O 3.756051 3.756051 5.070498 6.101660 6.101655 17 O 3.088974 3.089002 4.092182 4.870686 4.870650 18 H 3.346671 2.175419 2.770299 4.114818 4.823021 19 H 3.037392 2.173795 3.136135 4.406602 4.880841 6 7 8 9 10 6 C 0.000000 7 C 2.563568 0.000000 8 C 3.743743 2.633502 0.000000 9 H 3.914679 4.602060 2.829152 0.000000 10 H 3.417303 5.357735 4.708164 2.486965 0.000000 11 H 2.158746 4.708166 5.357726 4.313456 2.482800 12 H 1.088144 2.829149 4.602055 5.002784 4.313456 13 H 3.136154 1.106131 3.088728 5.148627 5.961855 14 S 3.826752 1.787781 1.787783 4.353171 5.770264 15 H 2.770295 1.105463 3.629730 5.453143 5.888491 16 O 5.070490 2.673677 2.673671 5.480789 7.104857 17 O 4.092111 2.639254 2.639267 4.586687 5.778133 18 H 4.528079 3.629725 1.105463 2.651437 4.837888 19 H 4.331517 3.088743 1.106131 3.272521 5.263368 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263378 3.272569 0.000000 14 S 5.770241 4.353129 2.444456 0.000000 15 H 4.837898 2.651407 1.746523 2.449730 0.000000 16 O 7.104847 5.480775 2.830094 1.443477 3.218927 17 O 5.778074 4.586574 3.579139 1.445290 2.863533 18 H 5.888448 5.453103 4.169415 2.449731 4.538775 19 H 5.961891 5.148683 3.158062 2.444455 4.169428 16 17 18 19 16 O 0.000000 17 O 2.487743 0.000000 18 H 3.218928 2.863541 0.000000 19 H 2.830077 3.579144 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668899 0.7198885 0.6428013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4498712118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928740394748E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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= 41 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 0.000217650 -0.000002667 0.001134660 2 6 0.000217545 0.000003992 0.001134803 3 6 0.000514484 0.000043223 -0.000137850 4 6 0.000894057 -0.000012235 -0.001635189 5 6 0.000894350 0.000010866 -0.001635928 6 6 0.000514896 -0.000043180 -0.000138867 7 6 0.000238836 0.000157832 0.001610153 8 6 0.000238834 -0.000155948 0.001609679 9 1 0.000042675 0.000003647 -0.000012302 10 1 0.000088622 0.000004353 -0.000243580 11 1 0.000088656 -0.000004580 -0.000243705 12 1 0.000042738 -0.000003644 -0.000012456 13 1 0.000044651 0.000103125 0.000162895 14 16 -0.001229907 -0.000000136 0.000216929 15 1 0.000028670 -0.000038304 0.000207508 16 8 0.000690975 -0.000001115 -0.002644947 17 8 -0.003601061 -0.000000841 0.000257931 18 1 0.000028637 0.000038485 0.000207363 19 1 0.000044692 -0.000102872 0.000162903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601061 RMS 0.000815559 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 = 0.004072102 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25486 # 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 0.697983 0.712307 -0.375966 2 6 0 0.698123 -0.712536 -0.375303 3 6 0 1.869965 -1.413015 -0.115243 4 6 0 3.041618 -0.696945 0.178457 5 6 0 3.041473 0.697692 0.177840 6 6 0 1.869677 1.413258 -0.116517 7 6 0 -0.662144 1.317406 -0.506112 8 6 0 -0.661890 -1.318023 -0.504831 9 1 0 1.876883 -2.501135 -0.110341 10 1 0 3.954519 -1.240869 0.418869 11 1 0 3.954258 1.242018 0.417780 12 1 0 1.876373 2.501384 -0.112595 13 1 0 -0.908087 1.586181 -1.550665 14 16 0 -1.683328 -0.000092 0.139143 15 1 0 -0.761789 2.267122 0.051069 16 8 0 -2.986874 -0.000526 -0.481191 17 8 0 -1.596227 0.000627 1.581776 18 1 0 -0.761338 -2.267209 0.053288 19 1 0 -0.907802 -1.587876 -1.549114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424843 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 2.431751 1.394637 0.000000 6 C 1.389789 2.441006 2.826273 2.431750 1.404203 7 C 1.494332 2.447060 3.744269 4.271310 3.816885 8 C 2.447060 1.494332 2.563414 3.816883 4.271305 9 H 3.433158 2.158418 1.088154 2.166821 3.416404 10 H 3.879650 3.393223 2.158767 1.089514 2.156331 11 H 3.393223 3.879650 3.417249 2.156332 1.089514 12 H 2.158417 3.433158 3.914405 3.416403 2.166821 13 H 2.173254 3.040639 4.332803 4.878800 4.401837 14 S 2.538403 2.538412 3.832355 4.776218 4.776206 15 H 2.175027 3.345369 4.527382 4.823672 4.116306 16 O 3.754647 3.754647 5.071284 6.104330 6.104327 17 O 3.098813 3.098838 4.110078 4.895458 4.895426 18 H 3.345354 2.175023 2.771607 4.116293 4.823642 19 H 3.040668 2.173257 3.130902 4.401838 4.878828 6 7 8 9 10 6 C 0.000000 7 C 2.563414 0.000000 8 C 3.744265 2.635430 0.000000 9 H 3.914405 4.602667 2.828559 0.000000 10 H 3.417249 5.358538 4.708546 2.486947 0.000000 11 H 2.158767 4.708549 5.358531 4.313421 2.482887 12 H 1.088154 2.828556 4.602663 5.002520 4.313421 13 H 3.130919 1.106264 3.096576 5.151382 5.959548 14 S 3.832332 1.787449 1.787450 4.358045 5.779540 15 H 2.771603 1.105595 3.629362 5.452056 5.889383 16 O 5.071279 2.672441 2.672435 5.481488 7.108551 17 O 4.110014 2.639260 2.639271 4.602669 5.805553 18 H 4.527352 3.629357 1.105595 2.653621 4.840075 19 H 4.332843 3.096589 1.106264 3.264748 5.256951 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256960 3.264791 0.000000 14 S 5.779520 4.358007 2.443913 0.000000 15 H 4.840084 2.653595 1.746607 2.448929 0.000000 16 O 7.108544 5.481478 2.825380 1.443623 3.221263 17 O 5.805500 4.602568 3.577668 1.445260 2.859432 18 H 5.889345 5.452020 4.176459 2.448929 4.534331 19 H 5.959581 5.151433 3.174057 2.443913 4.176471 16 17 18 19 16 O 0.000000 17 O 2.487918 0.000000 18 H 3.221262 2.859440 0.000000 19 H 2.825364 3.577673 1.746607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699070 0.7180599 0.6410123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3487499303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932858009572E-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= 41 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 0.000212528 -0.000002513 0.001092561 2 6 0.000212435 0.000003766 0.001092695 3 6 0.000491672 0.000042352 -0.000141030 4 6 0.000844008 -0.000012334 -0.001583474 5 6 0.000844259 0.000011013 -0.001584141 6 6 0.000492025 -0.000042326 -0.000141947 7 6 0.000231841 0.000153834 0.001575196 8 6 0.000231841 -0.000152031 0.001574790 9 1 0.000040780 0.000003575 -0.000012779 10 1 0.000082751 0.000004285 -0.000235266 11 1 0.000082779 -0.000004503 -0.000235379 12 1 0.000040834 -0.000003573 -0.000012919 13 1 0.000042567 0.000101068 0.000160987 14 16 -0.001169016 -0.000000117 0.000218222 15 1 0.000028329 -0.000038968 0.000203143 16 8 0.000717127 -0.000001037 -0.002559059 17 8 -0.003497664 -0.000000806 0.000224386 18 1 0.000028298 0.000039145 0.000203010 19 1 0.000042605 -0.000100829 0.000161004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497664 RMS 0.000790466 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 = 0.004216478 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.49914 # 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 0.699236 0.712226 -0.368917 2 6 0 0.699375 -0.712447 -0.368253 3 6 0 1.873087 -1.412872 -0.116196 4 6 0 3.047094 -0.696955 0.168202 5 6 0 3.046951 0.697693 0.167581 6 6 0 1.872802 1.413116 -0.117475 7 6 0 -0.660587 1.318379 -0.495836 8 6 0 -0.660333 -1.318985 -0.494558 9 1 0 1.879993 -2.501003 -0.111364 10 1 0 3.961935 -1.240920 0.401015 11 1 0 3.961677 1.242054 0.399918 12 1 0 1.879488 2.501252 -0.113628 13 1 0 -0.904989 1.594290 -1.539030 14 16 0 -1.686068 -0.000093 0.139641 15 1 0 -0.759606 2.264814 0.067269 16 8 0 -2.983483 -0.000531 -0.493746 17 8 0 -1.613254 0.000623 1.583039 18 1 0 -0.759158 -2.264886 0.069477 19 1 0 -0.904701 -1.595967 -1.537476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440868 1.389866 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790471 2.431661 1.394648 0.000000 6 C 1.389866 2.440868 2.825989 2.431660 1.404177 7 C 1.494205 2.447453 3.744778 4.271933 3.817225 8 C 2.447454 1.494205 2.563238 3.817223 4.271929 9 H 3.432981 2.158422 1.088163 2.166766 3.416323 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 2.158421 3.432981 3.914131 3.416322 2.166766 13 H 2.172726 3.043967 4.334189 4.876824 4.397072 14 S 2.540808 2.540816 3.837836 4.784272 4.784261 15 H 2.174628 3.344008 4.526600 4.824234 4.117743 16 O 3.753135 3.753135 5.071837 6.106640 6.106637 17 O 3.108717 3.108740 4.127947 4.920084 4.920055 18 H 3.343994 2.174625 2.772925 4.117731 4.824206 19 H 3.043993 2.172729 3.125647 4.397073 4.876849 6 7 8 9 10 6 C 0.000000 7 C 2.563238 0.000000 8 C 3.744775 2.637364 0.000000 9 H 3.914131 4.603265 2.827943 0.000000 10 H 3.417194 5.359296 4.708875 2.486930 0.000000 11 H 2.158786 4.708877 5.359290 4.313385 2.482974 12 H 1.088163 2.827941 4.603261 5.002256 4.313385 13 H 3.125662 1.106396 3.104504 5.154200 5.957276 14 S 3.837815 1.787124 1.787125 4.362837 5.788601 15 H 2.772921 1.105726 3.628928 5.450909 5.890204 16 O 5.071833 2.671213 2.671207 5.481969 7.111821 17 O 4.127889 2.639275 2.639286 4.618648 5.832781 18 H 4.526573 3.628923 1.105727 2.655856 4.842224 19 H 4.334225 3.104516 1.106396 3.256902 5.250519 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250527 3.256941 0.000000 14 S 5.788584 4.362804 2.443373 0.000000 15 H 4.842232 2.655832 1.746693 2.448137 0.000000 16 O 7.111815 5.481961 2.820675 1.443768 3.223687 17 O 5.832734 4.618557 3.576133 1.445234 2.855317 18 H 5.890170 5.450876 4.183515 2.448137 4.529701 19 H 5.957306 5.154246 3.190257 2.443373 4.183526 16 17 18 19 16 O 0.000000 17 O 2.488084 0.000000 18 H 3.223686 2.855325 0.000000 19 H 2.820660 3.576138 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728154 0.7162717 0.6392651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2495998206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936850159353E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000207114 -0.000002340 0.001052083 2 6 0.000207031 0.000003525 0.001052211 3 6 0.000469266 0.000041490 -0.000143110 4 6 0.000795977 -0.000012437 -0.001533001 5 6 0.000796193 0.000011160 -0.001533596 6 6 0.000469567 -0.000041475 -0.000143932 7 6 0.000224768 0.000149836 0.001539928 8 6 0.000224770 -0.000148108 0.001539586 9 1 0.000038904 0.000003504 -0.000013104 10 1 0.000077143 0.000004226 -0.000227221 11 1 0.000077167 -0.000004436 -0.000227320 12 1 0.000038950 -0.000003504 -0.000013229 13 1 0.000040602 0.000098953 0.000159014 14 16 -0.001110458 -0.000000100 0.000217967 15 1 0.000027932 -0.000039609 0.000198689 16 8 0.000740425 -0.000000971 -0.002473890 17 8 -0.003393891 -0.000000769 0.000191322 18 1 0.000027903 0.000039783 0.000198568 19 1 0.000040639 -0.000098727 0.000159036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393891 RMS 0.000765734 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 = 0.004372912 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74343 # 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 0.700493 0.712144 -0.361913 2 6 0 0.700632 -0.712357 -0.361248 3 6 0 1.876159 -1.412731 -0.117189 4 6 0 3.052426 -0.696966 0.157958 5 6 0 3.052285 0.697696 0.157334 6 6 0 1.875876 1.412975 -0.118474 7 6 0 -0.659028 1.319355 -0.485473 8 6 0 -0.658774 -1.319949 -0.484197 9 1 0 1.883053 -2.500872 -0.112439 10 1 0 3.969129 -1.240970 0.383219 11 1 0 3.968874 1.242088 0.382114 12 1 0 1.882551 2.501121 -0.114714 13 1 0 -0.901953 1.602499 -1.527213 14 16 0 -1.688748 -0.000093 0.140152 15 1 0 -0.757391 2.262410 0.083643 16 8 0 -2.979875 -0.000536 -0.506273 17 8 0 -1.630298 0.000619 1.584180 18 1 0 -0.756944 -2.262467 0.085843 19 1 0 -0.901661 -1.604159 -1.525656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790600 2.408475 1.404148 0.000000 5 C 2.408475 2.790600 2.431571 1.394662 0.000000 6 C 1.389947 2.440732 2.825706 2.431571 1.404148 7 C 1.494078 2.447848 3.745277 4.272522 3.817525 8 C 2.447848 1.494078 2.563043 3.817523 4.272518 9 H 3.432805 2.158427 1.088173 2.166709 3.416243 10 H 3.879930 3.393632 2.158803 1.089507 2.156398 11 H 3.393632 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913858 3.416243 2.166709 13 H 2.172208 3.047345 4.335630 4.874880 4.392307 14 S 2.543191 2.543198 3.843219 4.792148 4.792139 15 H 2.174229 3.342604 4.525769 4.824742 4.119149 16 O 3.751514 3.751513 5.072154 6.108591 6.108589 17 O 3.118674 3.118695 4.145775 4.944556 4.944531 18 H 3.342591 2.174226 2.774258 4.119138 4.824718 19 H 3.047368 2.172210 3.120370 4.392308 4.874903 6 7 8 9 10 6 C 0.000000 7 C 2.563043 0.000000 8 C 3.745274 2.639305 0.000000 9 H 3.913858 4.603852 2.827307 0.000000 10 H 3.417137 5.360011 4.709154 2.486915 0.000000 11 H 2.158804 4.709156 5.360006 4.313350 2.483058 12 H 1.088173 2.827305 4.603849 5.001993 4.313349 13 H 3.120384 1.106528 3.112510 5.157081 5.955040 14 S 3.843201 1.786805 1.786807 4.367546 5.797450 15 H 2.774254 1.105858 3.628425 5.449701 5.890960 16 O 5.072151 2.669996 2.669990 5.482230 7.114670 17 O 4.145724 2.639298 2.639307 4.634609 5.859815 18 H 4.525744 3.628421 1.105858 2.658145 4.844343 19 H 4.335662 3.112521 1.106528 3.248985 5.244073 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244081 3.249021 0.000000 14 S 5.797435 4.367517 2.442837 0.000000 15 H 4.844350 2.658124 1.746780 2.447354 0.000000 16 O 7.114666 5.482225 2.815990 1.443910 3.226200 17 O 5.859772 4.634528 3.574531 1.445211 2.851188 18 H 5.890929 5.449672 4.190577 2.447354 4.524878 19 H 5.955067 5.157123 3.206658 2.442836 4.190587 16 17 18 19 16 O 0.000000 17 O 2.488243 0.000000 18 H 3.226198 2.851196 0.000000 19 H 2.815976 3.574535 1.746780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756195 0.7145239 0.6375593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1524547802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940718776442E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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= 40 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 0.000201554 -0.000002025 0.001013055 2 6 0.000201484 0.000003149 0.001013171 3 6 0.000447191 0.000040635 -0.000144327 4 6 0.000749952 -0.000012429 -0.001483619 5 6 0.000750139 0.000011192 -0.001484152 6 6 0.000447447 -0.000040633 -0.000145064 7 6 0.000217655 0.000145787 0.001504374 8 6 0.000217659 -0.000144127 0.001504086 9 1 0.000037056 0.000003434 -0.000013307 10 1 0.000071785 0.000004173 -0.000219413 11 1 0.000071805 -0.000004375 -0.000219502 12 1 0.000037095 -0.000003435 -0.000013420 13 1 0.000038743 0.000096775 0.000156974 14 16 -0.001054131 -0.000000084 0.000216515 15 1 0.000027488 -0.000040225 0.000194146 16 8 0.000761023 -0.000000916 -0.002389530 17 8 -0.003290183 -0.000000732 0.000158978 18 1 0.000027462 0.000040395 0.000194034 19 1 0.000038778 -0.000096560 0.000157002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290183 RMS 0.000741376 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 = 0.004541654 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.98771 # 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 0.701752 0.712061 -0.354949 2 6 0 0.701891 -0.712267 -0.354284 3 6 0 1.879179 -1.412590 -0.118220 4 6 0 3.057615 -0.696978 0.147725 5 6 0 3.057474 0.697700 0.147096 6 6 0 1.878897 1.412834 -0.119510 7 6 0 -0.657468 1.320333 -0.475024 8 6 0 -0.657214 -1.320916 -0.473751 9 1 0 1.886059 -2.500741 -0.113563 10 1 0 3.976105 -1.241019 0.365475 11 1 0 3.975853 1.242122 0.364364 12 1 0 1.885561 2.500990 -0.115846 13 1 0 -0.898974 1.610806 -1.515215 14 16 0 -1.691368 -0.000093 0.140675 15 1 0 -0.755145 2.259908 0.100189 16 8 0 -2.976051 -0.000541 -0.518769 17 8 0 -1.647351 0.000616 1.585195 18 1 0 -0.754700 -2.259949 0.102380 19 1 0 -0.898680 -1.612449 -1.513653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408669 1.404115 0.000000 5 C 2.408669 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825425 2.431481 1.404115 7 C 1.493951 2.448243 3.745765 4.273079 3.817787 8 C 2.448243 1.493951 2.562829 3.817785 4.273075 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880067 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432629 3.913586 3.416165 2.166650 13 H 2.171700 3.050770 4.337125 4.872970 4.387542 14 S 2.545551 2.545557 3.848503 4.799847 4.799839 15 H 2.173829 3.341156 4.524888 4.825202 4.120529 16 O 3.749783 3.749782 5.072236 6.110185 6.110184 17 O 3.128674 3.128692 4.163554 4.968870 4.968847 18 H 3.341144 2.173826 2.775608 4.120520 4.825180 19 H 3.050791 2.171703 3.115072 4.387543 4.872990 6 7 8 9 10 6 C 0.000000 7 C 2.562829 0.000000 8 C 3.745762 2.641249 0.000000 9 H 3.913586 4.604431 2.826651 0.000000 10 H 3.417079 5.360686 4.709387 2.486900 0.000000 11 H 2.158819 4.709389 5.360681 4.313314 2.483141 12 H 1.088182 2.826650 4.604428 5.001731 4.313314 13 H 3.115085 1.106660 3.120591 5.160024 5.952839 14 S 3.848487 1.786494 1.786495 4.372168 5.806090 15 H 2.775605 1.105989 3.627850 5.448433 5.891655 16 O 5.072234 2.668792 2.668787 5.482272 7.117102 17 O 4.163509 2.639323 2.639332 4.650543 5.886649 18 H 4.524865 3.627846 1.105990 2.660493 4.846438 19 H 4.337155 3.120600 1.106660 3.241000 5.237615 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237622 3.241033 0.000000 14 S 5.806076 4.372143 2.442305 0.000000 15 H 4.846444 2.660473 1.746868 2.446581 0.000000 16 O 7.117099 5.482269 2.811333 1.444049 3.228802 17 O 5.886611 4.650471 3.572859 1.445191 2.847047 18 H 5.891627 5.448407 4.197638 2.446581 4.519858 19 H 5.952864 5.160062 3.223255 2.442304 4.197647 16 17 18 19 16 O 0.000000 17 O 2.488395 0.000000 18 H 3.228800 2.847055 0.000000 19 H 2.811319 3.572863 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783230 0.7128165 0.6358945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0573387083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000329 0.000000 0.000227 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944465792911E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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= 41 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 0.000195835 -0.000001705 0.000975300 2 6 0.000195774 0.000002775 0.000975406 3 6 0.000425643 0.000039789 -0.000144806 4 6 0.000705781 -0.000012439 -0.001435261 5 6 0.000705941 0.000011241 -0.001435744 6 6 0.000425862 -0.000039798 -0.000145463 7 6 0.000210536 0.000141677 0.001468577 8 6 0.000210541 -0.000140082 0.001468335 9 1 0.000035243 0.000003366 -0.000013412 10 1 0.000066664 0.000004125 -0.000211817 11 1 0.000066681 -0.000004320 -0.000211895 12 1 0.000035276 -0.000003368 -0.000013514 13 1 0.000036978 0.000094528 0.000154869 14 16 -0.000999948 -0.000000069 0.000214131 15 1 0.000027006 -0.000040810 0.000189515 16 8 0.000779061 -0.000000868 -0.002306074 17 8 -0.003186866 -0.000000694 0.000127538 18 1 0.000026981 0.000040977 0.000189413 19 1 0.000037010 -0.000094323 0.000154902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186866 RMS 0.000717403 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 = 0.004723132 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23199 # 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 0.703012 0.711978 -0.348025 2 6 0 0.703151 -0.712176 -0.347358 3 6 0 1.882144 -1.412451 -0.119285 4 6 0 3.062661 -0.696992 0.137500 5 6 0 3.062522 0.697705 0.136869 6 6 0 1.881865 1.412694 -0.120580 7 6 0 -0.655907 1.321312 -0.464492 8 6 0 -0.655653 -1.321884 -0.463220 9 1 0 1.889010 -2.500611 -0.114729 10 1 0 3.982866 -1.241067 0.347781 11 1 0 3.982616 1.242155 0.346663 12 1 0 1.888514 2.500860 -0.117021 13 1 0 -0.896052 1.619208 -1.503036 14 16 0 -1.693928 -0.000093 0.141207 15 1 0 -0.752871 2.257305 0.116902 16 8 0 -2.972012 -0.000546 -0.531230 17 8 0 -1.664409 0.000612 1.586081 18 1 0 -0.752428 -2.257330 0.119084 19 1 0 -0.895754 -1.620835 -1.501470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790855 2.408861 1.404080 0.000000 5 C 2.408861 2.790855 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825145 2.431391 1.404080 7 C 1.493826 2.448639 3.746243 4.273605 3.818014 8 C 2.448639 1.493826 2.562599 3.818012 4.273602 9 H 3.432454 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394036 2.158832 1.089501 2.156469 11 H 3.394036 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913316 3.416088 2.166591 13 H 2.171203 3.054241 4.338674 4.871093 4.382779 14 S 2.547884 2.547890 3.853686 4.807371 4.807364 15 H 2.173428 3.339664 4.523958 4.825618 4.121890 16 O 3.747941 3.747939 5.072081 6.111426 6.111424 17 O 3.138708 3.138725 4.181275 4.993018 4.992998 18 H 3.339654 2.173426 2.776979 4.121881 4.825598 19 H 3.054260 2.171205 3.109756 4.382780 4.871112 6 7 8 9 10 6 C 0.000000 7 C 2.562599 0.000000 8 C 3.746240 2.643196 0.000000 9 H 3.913316 4.605001 2.825979 0.000000 10 H 3.417019 5.361324 4.709577 2.486886 0.000000 11 H 2.158832 4.709579 5.361320 4.313278 2.483223 12 H 1.088192 2.825978 4.604998 5.001471 4.313278 13 H 3.109767 1.106790 3.128742 5.163029 5.950675 14 S 3.853672 1.786189 1.786190 4.376703 5.814523 15 H 2.776977 1.106121 3.627201 5.447105 5.892294 16 O 5.072081 2.667603 2.667598 5.482092 7.119121 17 O 4.181234 2.639351 2.639359 4.666439 5.913279 18 H 4.523938 3.627197 1.106121 2.662903 4.848516 19 H 4.338701 3.128751 1.106790 3.232950 5.231146 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231152 3.232979 0.000000 14 S 5.814511 4.376681 2.441777 0.000000 15 H 4.848521 2.662885 1.746959 2.445818 0.000000 16 O 7.119119 5.482091 2.806710 1.444185 3.231493 17 O 5.913246 4.666375 3.571115 1.445176 2.842895 18 H 5.892269 5.447081 4.204693 2.445818 4.514636 19 H 5.950698 5.163063 3.240043 2.441776 4.204701 16 17 18 19 16 O 0.000000 17 O 2.488540 0.000000 18 H 3.231491 2.842902 0.000000 19 H 2.806697 3.571119 1.746959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809293 0.7111493 0.6342704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9642695409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948093143313E-01 A.U. after 12 cycles NFock= 11 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=1.41D-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=1.50D-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= 41 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 0.000190034 -0.000001338 0.000938707 2 6 0.000189979 0.000002356 0.000938803 3 6 0.000404587 0.000038949 -0.000144693 4 6 0.000663425 -0.000012408 -0.001387845 5 6 0.000663563 0.000011246 -0.001388277 6 6 0.000404773 -0.000038969 -0.000145281 7 6 0.000203434 0.000137510 0.001432571 8 6 0.000203442 -0.000135973 0.001432371 9 1 0.000033471 0.000003298 -0.000013439 10 1 0.000061773 0.000004083 -0.000204413 11 1 0.000061786 -0.000004270 -0.000204484 12 1 0.000033498 -0.000003301 -0.000013530 13 1 0.000035302 0.000092218 0.000152700 14 16 -0.000947809 -0.000000058 0.000211058 15 1 0.000026492 -0.000041364 0.000184805 16 8 0.000794634 -0.000000827 -0.002223633 17 8 -0.003084184 -0.000000656 0.000097135 18 1 0.000026469 0.000041527 0.000184710 19 1 0.000035331 -0.000092022 0.000152736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084184 RMS 0.000693823 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 = 0.004916699 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.47628 # 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 0.704273 0.711894 -0.341137 2 6 0 0.704411 -0.712085 -0.340470 3 6 0 1.885055 -1.412312 -0.120382 4 6 0 3.067566 -0.697007 0.127285 5 6 0 3.067427 0.697711 0.126650 6 6 0 1.884777 1.412555 -0.121681 7 6 0 -0.654347 1.322292 -0.453877 8 6 0 -0.654093 -1.322852 -0.452606 9 1 0 1.891904 -2.500482 -0.115934 10 1 0 3.989415 -1.241115 0.330133 11 1 0 3.989167 1.242187 0.329009 12 1 0 1.891411 2.500731 -0.118233 13 1 0 -0.893183 1.627702 -1.490676 14 16 0 -1.696428 -0.000094 0.141748 15 1 0 -0.750571 2.254598 0.133778 16 8 0 -2.967759 -0.000550 -0.543653 17 8 0 -1.681466 0.000609 1.586834 18 1 0 -0.750130 -2.254607 0.135953 19 1 0 -0.892882 -1.629313 -1.489106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440334 1.390208 0.000000 4 C 2.790981 2.409051 1.404042 0.000000 5 C 2.409051 2.790981 2.431302 1.394718 0.000000 6 C 1.390208 2.440334 2.824868 2.431302 1.404042 7 C 1.493701 2.449035 3.746710 4.274103 3.818209 8 C 2.449035 1.493701 2.562352 3.818207 4.274100 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394236 2.158843 1.089498 2.156505 11 H 3.394236 3.880336 3.416958 2.156505 1.089498 12 H 2.158453 3.432280 3.913048 3.416013 2.166532 13 H 2.170716 3.057758 4.340276 4.869250 4.378020 14 S 2.550190 2.550195 3.858768 4.814721 4.814715 15 H 2.173028 3.338127 4.522981 4.825991 4.123234 16 O 3.745986 3.745984 5.071690 6.112312 6.112312 17 O 3.148769 3.148784 4.198929 5.016997 5.016979 18 H 3.338118 2.173026 2.778375 4.123227 4.825973 19 H 3.057775 2.170718 3.104421 4.378021 4.869267 6 7 8 9 10 6 C 0.000000 7 C 2.562353 0.000000 8 C 3.746708 2.645144 0.000000 9 H 3.913048 4.605562 2.825290 0.000000 10 H 3.416958 5.361926 4.709727 2.486872 0.000000 11 H 2.158843 4.709729 5.361922 4.313242 2.483302 12 H 1.088201 2.825289 4.605560 5.001213 4.313242 13 H 3.104431 1.106919 3.136960 5.166094 5.948547 14 S 3.858756 1.785890 1.785891 4.381149 5.822751 15 H 2.778373 1.106251 3.626473 5.445716 5.892880 16 O 5.071689 2.666430 2.666425 5.481690 7.120729 17 O 4.198893 2.639378 2.639386 4.682291 5.939703 18 H 4.522963 3.626470 1.106252 2.665379 4.850584 19 H 4.340300 3.136968 1.106919 3.224837 5.224668 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224673 3.224863 0.000000 14 S 5.822741 4.381130 2.441255 0.000000 15 H 4.850588 2.665363 1.747051 2.445065 0.000000 16 O 7.120727 5.481690 2.802128 1.444319 3.234274 17 O 5.939673 4.682234 3.569298 1.445163 2.838733 18 H 5.892858 5.445695 4.211735 2.445066 4.509206 19 H 5.948568 5.166124 3.257014 2.441255 4.211742 16 17 18 19 16 O 0.000000 17 O 2.488680 0.000000 18 H 3.234272 2.838740 0.000000 19 H 2.802117 3.569301 1.747051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834411 0.7095223 0.6326865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8732591561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951602765377E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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= 41 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 0.000184153 -0.000000959 0.000903169 2 6 0.000184108 0.000001928 0.000903260 3 6 0.000384096 0.000038120 -0.000144079 4 6 0.000622798 -0.000012381 -0.001341332 5 6 0.000622915 0.000011256 -0.001341718 6 6 0.000384256 -0.000038148 -0.000144602 7 6 0.000196363 0.000133268 0.001396418 8 6 0.000196370 -0.000131787 0.001396252 9 1 0.000031742 0.000003231 -0.000013401 10 1 0.000057100 0.000004042 -0.000197183 11 1 0.000057111 -0.000004223 -0.000197246 12 1 0.000031765 -0.000003235 -0.000013481 13 1 0.000033702 0.000089846 0.000150475 14 16 -0.000897655 -0.000000047 0.000207408 15 1 0.000025953 -0.000041884 0.000180021 16 8 0.000807895 -0.000000790 -0.002142262 17 8 -0.002982332 -0.000000621 0.000067854 18 1 0.000025930 0.000042044 0.000179933 19 1 0.000033730 -0.000089659 0.000150514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982332 RMS 0.000670640 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 = 0.005124858 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72056 # 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 0.705532 0.711810 -0.334285 2 6 0 0.705669 -0.711994 -0.333617 3 6 0 1.887909 -1.412174 -0.121510 4 6 0 3.072330 -0.697022 0.117077 5 6 0 3.072192 0.697719 0.116440 6 6 0 1.887632 1.412418 -0.122813 7 6 0 -0.652788 1.323271 -0.443180 8 6 0 -0.652534 -1.323820 -0.441911 9 1 0 1.894740 -2.500354 -0.117173 10 1 0 3.995754 -1.241161 0.312530 11 1 0 3.995507 1.242219 0.311400 12 1 0 1.894249 2.500602 -0.119480 13 1 0 -0.890367 1.636284 -1.478136 14 16 0 -1.698869 -0.000094 0.142296 15 1 0 -0.748246 2.251786 0.150813 16 8 0 -2.963293 -0.000555 -0.556035 17 8 0 -1.698518 0.000605 1.587451 18 1 0 -0.747806 -2.251779 0.152981 19 1 0 -0.890063 -1.637879 -1.476561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440205 2.824592 2.431213 1.404001 7 C 1.493577 2.449431 3.747169 4.274573 3.818372 8 C 2.449431 1.493577 2.562092 3.818371 4.274571 9 H 3.432107 2.158464 1.088210 2.166471 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394434 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912782 3.415939 2.166471 13 H 2.170239 3.061318 4.341929 4.867442 4.373266 14 S 2.552465 2.552470 3.863747 4.821897 4.821892 15 H 2.172628 3.336546 4.521955 4.826325 4.124568 16 O 3.743917 3.743916 5.071060 6.112847 6.112847 17 O 3.158850 3.158864 4.216510 5.040802 5.040786 18 H 3.336537 2.172626 2.779798 4.124561 4.826309 19 H 3.061333 2.170241 3.099071 4.373266 4.867457 6 7 8 9 10 6 C 0.000000 7 C 2.562092 0.000000 8 C 3.747167 2.647090 0.000000 9 H 3.912782 4.606114 2.824587 0.000000 10 H 3.416897 5.362495 4.709840 2.486860 0.000000 11 H 2.158853 4.709842 5.362492 4.313207 2.483380 12 H 1.088210 2.824586 4.606112 5.000957 4.313207 13 H 3.099080 1.107048 3.145241 5.169218 5.946457 14 S 3.863737 1.785599 1.785599 4.385505 5.830777 15 H 2.779796 1.106382 3.625664 5.444266 5.893418 16 O 5.071060 2.665274 2.665270 5.481066 7.121928 17 O 4.216478 2.639405 2.639412 4.698090 5.965915 18 H 4.521939 3.625661 1.106382 2.667925 4.852646 19 H 4.341951 3.145248 1.107048 3.216664 5.218184 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218188 3.216687 0.000000 14 S 5.830768 4.385488 2.440739 0.000000 15 H 4.852650 2.667911 1.747145 2.444324 0.000000 16 O 7.121927 5.481066 2.797595 1.444450 3.237145 17 O 5.965889 4.698039 3.567404 1.445155 2.834565 18 H 5.893398 5.444246 4.218755 2.444324 4.503565 19 H 5.946475 5.169245 3.274163 2.440739 4.218762 16 17 18 19 16 O 0.000000 17 O 2.488813 0.000000 18 H 3.237143 2.834571 0.000000 19 H 2.797585 3.567408 1.747145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858611 0.7079353 0.6311425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7843182272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954996600722E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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= 41 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 0.000178199 -0.000000626 0.000868615 2 6 0.000178156 0.000001550 0.000868698 3 6 0.000364241 0.000037299 -0.000143039 4 6 0.000583812 -0.000012405 -0.001295680 5 6 0.000583912 0.000011312 -0.001296022 6 6 0.000364373 -0.000037334 -0.000143499 7 6 0.000189348 0.000128986 0.001360152 8 6 0.000189357 -0.000127560 0.001360018 9 1 0.000030060 0.000003165 -0.000013311 10 1 0.000052639 0.000004004 -0.000190122 11 1 0.000052648 -0.000004179 -0.000190175 12 1 0.000030080 -0.000003170 -0.000013381 13 1 0.000032173 0.000087414 0.000148193 14 16 -0.000849423 -0.000000034 0.000203322 15 1 0.000025391 -0.000042369 0.000175173 16 8 0.000818917 -0.000000758 -0.002062056 17 8 -0.002881453 -0.000000588 0.000039789 18 1 0.000025371 0.000042524 0.000175091 19 1 0.000032200 -0.000087235 0.000148234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881453 RMS 0.000647860 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 = 0.005346648 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96485 # 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 0.706788 0.711727 -0.327467 2 6 0 0.706926 -0.711904 -0.326799 3 6 0 1.890706 -1.412038 -0.122666 4 6 0 3.076954 -0.697039 0.106878 5 6 0 3.076817 0.697727 0.106238 6 6 0 1.890430 1.412281 -0.123973 7 6 0 -0.651230 1.324248 -0.432404 8 6 0 -0.650976 -1.324785 -0.431135 9 1 0 1.897516 -2.500228 -0.118445 10 1 0 4.001885 -1.241207 0.294969 11 1 0 4.001640 1.242249 0.293834 12 1 0 1.897027 2.500475 -0.120758 13 1 0 -0.887602 1.644952 -1.465415 14 16 0 -1.701251 -0.000094 0.142851 15 1 0 -0.745898 2.248865 0.168004 16 8 0 -2.958615 -0.000560 -0.568373 17 8 0 -1.715561 0.000602 1.587930 18 1 0 -0.745459 -2.248842 0.170164 19 1 0 -0.887296 -1.646531 -1.463835 --------------------------------------------------------------------- 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 1.390393 2.440078 2.824320 2.431124 1.403958 7 C 1.493455 2.449827 3.747617 4.275018 3.818507 8 C 2.449827 1.493455 2.561818 3.818506 4.275016 9 H 3.431934 2.158476 1.088219 2.166411 3.415867 10 H 3.880598 3.394631 2.158861 1.089493 2.156579 11 H 3.394631 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431934 3.912519 3.415867 2.166411 13 H 2.169773 3.064920 4.343634 4.865669 4.368518 14 S 2.554710 2.554713 3.868623 4.828900 4.828895 15 H 2.172230 3.334918 4.520883 4.826622 4.125893 16 O 3.741734 3.741732 5.070192 6.113031 6.113031 17 O 3.168946 3.168958 4.234012 5.064427 5.064414 18 H 3.334910 2.172228 2.781251 4.125887 4.826608 19 H 3.064933 2.169774 3.093706 4.368518 4.865682 6 7 8 9 10 6 C 0.000000 7 C 2.561818 0.000000 8 C 3.747616 2.649034 0.000000 9 H 3.912519 4.606657 2.823871 0.000000 10 H 3.416834 5.363032 4.709918 2.486848 0.000000 11 H 2.158861 4.709919 5.363029 4.313171 2.483457 12 H 1.088219 2.823871 4.606655 5.000704 4.313171 13 H 3.093714 1.107175 3.153580 5.172400 5.944405 14 S 3.868613 1.785313 1.785314 4.389769 5.838601 15 H 2.781249 1.106512 3.624770 5.442754 5.893909 16 O 5.070193 2.664138 2.664134 5.480218 7.122720 17 O 4.233984 2.639429 2.639435 4.713830 5.991914 18 H 4.520868 3.624767 1.106512 2.670545 4.854708 19 H 4.343653 3.153586 1.107175 3.208434 5.211696 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211700 3.208455 0.000000 14 S 5.838594 4.389754 2.440230 0.000000 15 H 4.854711 2.670532 1.747240 2.443593 0.000000 16 O 7.122719 5.480219 2.793115 1.444578 3.240105 17 O 5.991891 4.713786 3.565434 1.445149 2.830393 18 H 5.893892 5.442737 4.225749 2.443594 4.497707 19 H 5.944421 5.172424 3.291483 2.440229 4.225754 16 17 18 19 16 O 0.000000 17 O 2.488941 0.000000 18 H 3.240103 2.830398 0.000000 19 H 2.793105 3.565436 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881915 0.7063882 0.6296382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6974538861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958276594226E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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= 41 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 0.000172276 -0.000000177 0.000835004 2 6 0.000172241 0.000001059 0.000835079 3 6 0.000344844 0.000036485 -0.000141673 4 6 0.000546511 -0.000012317 -0.001250838 5 6 0.000546596 0.000011257 -0.001251142 6 6 0.000344958 -0.000036527 -0.000142076 7 6 0.000182392 0.000124653 0.001323820 8 6 0.000182402 -0.000123276 0.001323712 9 1 0.000028427 0.000003100 -0.000013180 10 1 0.000048382 0.000003969 -0.000183217 11 1 0.000048389 -0.000004137 -0.000183264 12 1 0.000028443 -0.000003105 -0.000013242 13 1 0.000030712 0.000084931 0.000145862 14 16 -0.000803054 -0.000000027 0.000198886 15 1 0.000024813 -0.000042818 0.000170266 16 8 0.000827809 -0.000000728 -0.001983064 17 8 -0.002781670 -0.000000554 0.000012970 18 1 0.000024793 0.000042970 0.000170189 19 1 0.000030737 -0.000084759 0.000145906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781670 RMS 0.000625484 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 = 0.005583664 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.20913 # 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 0.708042 0.711643 -0.320683 2 6 0 0.708179 -0.711813 -0.320014 3 6 0 1.893444 -1.411903 -0.123850 4 6 0 3.081439 -0.697056 0.096686 5 6 0 3.081302 0.697735 0.096044 6 6 0 1.893169 1.412146 -0.125160 7 6 0 -0.649674 1.325222 -0.421549 8 6 0 -0.649420 -1.325749 -0.420281 9 1 0 1.900231 -2.500102 -0.119748 10 1 0 4.007811 -1.241252 0.277450 11 1 0 4.007566 1.242279 0.276311 12 1 0 1.899744 2.500350 -0.122066 13 1 0 -0.884887 1.653701 -1.452515 14 16 0 -1.703574 -0.000094 0.143412 15 1 0 -0.743527 2.245833 0.185345 16 8 0 -2.953726 -0.000564 -0.580664 17 8 0 -1.732592 0.000599 1.588268 18 1 0 -0.743090 -2.245794 0.187499 19 1 0 -0.884579 -1.655265 -1.450928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423456 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409610 1.403914 0.000000 5 C 2.409610 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824050 2.431036 1.403914 7 C 1.493333 2.450222 3.748057 4.275439 3.818615 8 C 2.450222 1.493333 2.561533 3.818614 4.275437 9 H 3.431763 2.158489 1.088228 2.166349 3.415796 10 H 3.880726 3.394825 2.158867 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912258 3.415796 2.166349 13 H 2.169318 3.068562 4.345389 4.863931 4.363779 14 S 2.556921 2.556924 3.873393 4.835730 4.835726 15 H 2.171832 3.333243 4.519763 4.826885 4.127214 16 O 3.739435 3.739433 5.069084 6.112865 6.112865 17 O 3.179051 3.179062 4.251429 5.087871 5.087858 18 H 3.333236 2.171831 2.782737 4.127209 4.826873 19 H 3.068574 2.169319 3.088328 4.363779 4.863943 6 7 8 9 10 6 C 0.000000 7 C 2.561533 0.000000 8 C 3.748056 2.650971 0.000000 9 H 3.912258 4.607191 2.823145 0.000000 10 H 3.416771 5.363539 4.709964 2.486837 0.000000 11 H 2.158868 4.709965 5.363536 4.313136 2.483531 12 H 1.088228 2.823145 4.607190 5.000453 4.313136 13 H 3.088336 1.107300 3.161973 5.175639 5.942392 14 S 3.873385 1.785035 1.785035 4.393940 5.846225 15 H 2.782735 1.106641 3.623788 5.441180 5.894358 16 O 5.069085 2.663022 2.663018 5.479146 7.123107 17 O 4.251404 2.639451 2.639456 4.729506 6.017695 18 H 4.519750 3.623785 1.106641 2.673242 4.856774 19 H 4.345406 3.161978 1.107300 3.200150 5.205206 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205209 3.200168 0.000000 14 S 5.846219 4.393927 2.439727 0.000000 15 H 4.856777 2.673231 1.747337 2.442875 0.000000 16 O 7.123107 5.479147 2.788693 1.444703 3.243154 17 O 6.017675 4.729467 3.563384 1.445147 2.826220 18 H 5.894343 5.441165 4.232707 2.442875 4.491627 19 H 5.942406 5.175660 3.308966 2.439726 4.232712 16 17 18 19 16 O 0.000000 17 O 2.489063 0.000000 18 H 3.243153 2.826225 0.000000 19 H 2.788685 3.563386 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904345 0.7048808 0.6281733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6126725105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961444692753E-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=3.89D-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= 41 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 0.000166330 0.000000247 0.000802279 2 6 0.000166300 0.000000594 0.000802343 3 6 0.000326070 0.000035682 -0.000139999 4 6 0.000510767 -0.000012255 -0.001206811 5 6 0.000510840 0.000011228 -0.001207080 6 6 0.000326165 -0.000035730 -0.000140351 7 6 0.000175511 0.000120288 0.001287460 8 6 0.000175521 -0.000118960 0.001287377 9 1 0.000026843 0.000003036 -0.000013013 10 1 0.000044322 0.000003935 -0.000176461 11 1 0.000044328 -0.000004097 -0.000176503 12 1 0.000026857 -0.000003041 -0.000013069 13 1 0.000029314 0.000082400 0.000143483 14 16 -0.000758496 -0.000000017 0.000194176 15 1 0.000024220 -0.000043229 0.000165309 16 8 0.000834649 -0.000000701 -0.001905348 17 8 -0.002683079 -0.000000524 -0.000012559 18 1 0.000024201 0.000043378 0.000165237 19 1 0.000029337 -0.000082234 0.000143528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683079 RMS 0.000603515 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 = 0.005836579 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45341 # 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 0.709291 0.711560 -0.313932 2 6 0 0.709428 -0.711723 -0.313263 3 6 0 1.896123 -1.411770 -0.125060 4 6 0 3.085784 -0.697074 0.086504 5 6 0 3.085648 0.697745 0.085859 6 6 0 1.895848 1.412012 -0.126373 7 6 0 -0.648120 1.326193 -0.410617 8 6 0 -0.647866 -1.326708 -0.409350 9 1 0 1.902885 -2.499979 -0.121078 10 1 0 4.013531 -1.241296 0.259973 11 1 0 4.013288 1.242307 0.258829 12 1 0 1.902399 2.500225 -0.123402 13 1 0 -0.882222 1.662529 -1.439433 14 16 0 -1.705838 -0.000094 0.143977 15 1 0 -0.741135 2.242688 0.202834 16 8 0 -2.948625 -0.000569 -0.592906 17 8 0 -1.749605 0.000596 1.588463 18 1 0 -0.740700 -2.242632 0.204981 19 1 0 -0.881911 -1.664077 -1.437841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439830 1.390586 0.000000 4 C 2.791473 2.409792 1.403867 0.000000 5 C 2.409792 2.791472 2.430948 1.394819 0.000000 6 C 1.390586 2.439830 2.823783 2.430948 1.403867 7 C 1.493213 2.450615 3.748487 4.275837 3.818698 8 C 2.450615 1.493213 2.561237 3.818698 4.275835 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395018 2.158873 1.089488 2.156655 11 H 3.395018 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912001 3.415726 2.166288 13 H 2.168873 3.072244 4.347193 4.862230 4.359050 14 S 2.559097 2.559100 3.878057 4.842388 4.842385 15 H 2.171437 3.331521 4.518596 4.827116 4.128535 16 O 3.737018 3.737017 5.067736 6.112349 6.112349 17 O 3.189161 3.189170 4.268755 5.111127 5.111116 18 H 3.331515 2.171435 2.784258 4.128531 4.827105 19 H 3.072254 2.168874 3.082940 4.359051 4.862241 6 7 8 9 10 6 C 0.000000 7 C 2.561237 0.000000 8 C 3.748486 2.652902 0.000000 9 H 3.912001 4.607716 2.822409 0.000000 10 H 3.416707 5.364017 4.709980 2.486827 0.000000 11 H 2.158873 4.709981 5.364015 4.313100 2.483604 12 H 1.088237 2.822409 4.607715 5.000204 4.313100 13 H 3.082947 1.107424 3.170415 5.178933 5.940419 14 S 3.878050 1.784763 1.784763 4.398017 5.853650 15 H 2.784256 1.106769 3.622715 5.439545 5.894766 16 O 5.067737 2.661926 2.661923 5.477848 7.123091 17 O 4.268734 2.639469 2.639474 4.745112 6.043254 18 H 4.518585 3.622712 1.106769 2.676020 4.858849 19 H 4.347208 3.170420 1.107424 3.191815 5.198718 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198721 3.191831 0.000000 14 S 5.853644 4.398006 2.439231 0.000000 15 H 4.858851 2.676010 1.747436 2.442169 0.000000 16 O 7.123091 5.477850 2.784336 1.444824 3.246293 17 O 6.043237 4.745078 3.561254 1.445149 2.822049 18 H 5.894752 5.439532 4.239624 2.442169 4.485321 19 H 5.940432 5.178952 3.326607 2.439230 4.239629 16 17 18 19 16 O 0.000000 17 O 2.489180 0.000000 18 H 3.246291 2.822053 0.000000 19 H 2.784329 3.561256 1.747436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925920 0.7034130 0.6267475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5299793088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000291 0.000000 0.000272 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964502844070E-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=1.22D-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= 41 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 0.000160396 0.000000681 0.000770402 2 6 0.000160370 0.000000122 0.000770463 3 6 0.000307879 0.000034888 -0.000138067 4 6 0.000476561 -0.000012181 -0.001163576 5 6 0.000476621 0.000011186 -0.001163814 6 6 0.000307959 -0.000034940 -0.000138374 7 6 0.000168708 0.000115899 0.001251109 8 6 0.000168720 -0.000114618 0.001251045 9 1 0.000025310 0.000002973 -0.000012818 10 1 0.000040454 0.000003902 -0.000169851 11 1 0.000040458 -0.000004058 -0.000169886 12 1 0.000025322 -0.000002979 -0.000012866 13 1 0.000027976 0.000079824 0.000141060 14 16 -0.000715700 -0.000000011 0.000189249 15 1 0.000023615 -0.000043602 0.000160309 16 8 0.000839518 -0.000000674 -0.001828955 17 8 -0.002585762 -0.000000495 -0.000036775 18 1 0.000023598 0.000043747 0.000160240 19 1 0.000027998 -0.000079664 0.000141106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585762 RMS 0.000581953 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 = 0.006106558 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.69770 # 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 0.710535 0.711477 -0.307213 2 6 0 0.710672 -0.711633 -0.306543 3 6 0 1.898740 -1.411639 -0.126295 4 6 0 3.089991 -0.697093 0.076329 5 6 0 3.089855 0.697755 0.075683 6 6 0 1.898467 1.411880 -0.127611 7 6 0 -0.646569 1.327159 -0.399609 8 6 0 -0.646315 -1.327663 -0.398343 9 1 0 1.905476 -2.499856 -0.122435 10 1 0 4.019049 -1.241339 0.242537 11 1 0 4.018807 1.242335 0.241389 12 1 0 1.904991 2.500102 -0.124764 13 1 0 -0.879605 1.671432 -1.426172 14 16 0 -1.708042 -0.000094 0.144547 15 1 0 -0.738723 2.239428 0.220465 16 8 0 -2.943314 -0.000573 -0.605094 17 8 0 -1.766599 0.000593 1.588513 18 1 0 -0.738290 -2.239355 0.222607 19 1 0 -0.879292 -1.672964 -1.424573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423110 0.000000 3 C 2.439710 1.390685 0.000000 4 C 2.791592 2.409971 1.403819 0.000000 5 C 2.409971 2.791592 2.430862 1.394848 0.000000 6 C 1.390685 2.439710 2.823519 2.430862 1.403819 7 C 1.493095 2.451007 3.748908 4.276212 3.818758 8 C 2.451007 1.493095 2.560931 3.818757 4.276211 9 H 3.431426 2.158517 1.088245 2.166227 3.415658 10 H 3.880977 3.395208 2.158876 1.089485 2.156693 11 H 3.395208 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431426 3.911746 3.415658 2.166227 13 H 2.168439 3.075963 4.349046 4.860567 4.354334 14 S 2.561237 2.561239 3.882614 4.848874 4.848871 15 H 2.171043 3.329752 4.517383 4.827316 4.129858 16 O 3.734483 3.734482 5.066147 6.111485 6.111485 17 O 3.199269 3.199277 4.285986 5.134192 5.134183 18 H 3.329746 2.171042 2.785817 4.129854 4.827307 19 H 3.075972 2.168440 3.077544 4.354335 4.860576 6 7 8 9 10 6 C 0.000000 7 C 2.560931 0.000000 8 C 3.748907 2.654822 0.000000 9 H 3.911746 4.608232 2.821666 0.000000 10 H 3.416643 5.364468 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364467 4.313065 2.483675 12 H 1.088245 2.821665 4.608231 4.999959 4.313065 13 H 3.077550 1.107547 3.178903 5.182282 5.938487 14 S 3.882609 1.784498 1.784498 4.402000 5.860876 15 H 2.785815 1.106897 3.621547 5.437847 5.895135 16 O 5.066148 2.660852 2.660850 5.476325 7.122674 17 O 4.285968 2.639484 2.639488 4.760643 6.068588 18 H 4.517373 3.621545 1.106897 2.678882 4.860936 19 H 4.349060 3.178907 1.107547 3.183432 5.192234 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192237 3.183447 0.000000 14 S 5.860871 4.401991 2.438742 0.000000 15 H 4.860938 2.678873 1.747536 2.441475 0.000000 16 O 7.122674 5.476327 2.780047 1.444943 3.249519 17 O 6.068573 4.760614 3.559043 1.445154 2.817883 18 H 5.895124 5.437836 4.246492 2.441476 4.478784 19 H 5.938499 5.182299 3.344397 2.438741 4.246496 16 17 18 19 16 O 0.000000 17 O 2.489292 0.000000 18 H 3.249518 2.817887 0.000000 19 H 2.780041 3.559045 1.747536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946660 0.7019847 0.6253605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4493787688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967452994784E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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= 41 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 0.000154487 0.000001122 0.000739353 2 6 0.000154463 -0.000000356 0.000739406 3 6 0.000290277 0.000034105 -0.000135912 4 6 0.000443847 -0.000012100 -0.001121126 5 6 0.000443898 0.000011137 -0.001121337 6 6 0.000290343 -0.000034162 -0.000136176 7 6 0.000161995 0.000111498 0.001214798 8 6 0.000162007 -0.000110262 0.001214752 9 1 0.000023828 0.000002910 -0.000012599 10 1 0.000036770 0.000003869 -0.000163382 11 1 0.000036774 -0.000004020 -0.000163413 12 1 0.000023838 -0.000002916 -0.000012640 13 1 0.000026695 0.000077209 0.000138595 14 16 -0.000674627 -0.000000005 0.000184151 15 1 0.000023001 -0.000043935 0.000155270 16 8 0.000842492 -0.000000648 -0.001753923 17 8 -0.002489788 -0.000000468 -0.000059664 18 1 0.000022984 0.000044075 0.000155205 19 1 0.000026715 -0.000077054 0.000138642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489788 RMS 0.000560799 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 = 0.006394866 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94198 # 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 0.711773 0.711395 -0.300525 2 6 0 0.711909 -0.711544 -0.299856 3 6 0 1.901297 -1.411509 -0.127555 4 6 0 3.094058 -0.697113 0.066164 5 6 0 3.093923 0.697765 0.065516 6 6 0 1.901024 1.411750 -0.128873 7 6 0 -0.645021 1.328119 -0.388527 8 6 0 -0.644767 -1.328612 -0.387261 9 1 0 1.908003 -2.499736 -0.123818 10 1 0 4.024365 -1.241381 0.225142 11 1 0 4.024123 1.242362 0.223991 12 1 0 1.907519 2.499981 -0.126151 13 1 0 -0.877037 1.680405 -1.412729 14 16 0 -1.710188 -0.000094 0.145120 15 1 0 -0.736293 2.236050 0.238236 16 8 0 -2.937794 -0.000578 -0.617228 17 8 0 -1.783569 0.000590 1.588417 18 1 0 -0.735860 -2.235960 0.240371 19 1 0 -0.876720 -1.681923 -1.411124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823259 2.430776 1.403770 7 C 1.492978 2.451397 3.749320 4.276567 3.818796 8 C 2.451397 1.492978 2.560617 3.818796 4.276566 9 H 3.431261 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 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911495 3.415592 2.166165 13 H 2.168016 3.079717 4.350947 4.858942 4.349634 14 S 2.563340 2.563342 3.887064 4.855188 4.855186 15 H 2.170652 3.327933 4.516123 4.827488 4.131187 16 O 3.731828 3.731827 5.064316 6.110272 6.110272 17 O 3.209373 3.209380 4.303117 5.157062 5.157054 18 H 3.327929 2.170651 2.787415 4.131183 4.827479 19 H 3.079725 2.168017 3.072141 4.349634 4.858950 6 7 8 9 10 6 C 0.000000 7 C 2.560617 0.000000 8 C 3.749319 2.656731 0.000000 9 H 3.911495 4.608739 2.820916 0.000000 10 H 3.416579 5.364894 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364893 4.313031 2.483744 12 H 1.088254 2.820916 4.608738 4.999717 4.313031 13 H 3.072146 1.107668 3.187431 5.185684 5.936598 14 S 3.887059 1.784239 1.784239 4.405887 5.867904 15 H 2.787414 1.107023 3.620281 5.436087 5.895469 16 O 5.064318 2.659801 2.659799 5.474576 7.121856 17 O 4.303101 2.639494 2.639498 4.776094 6.093694 18 H 4.516114 3.620279 1.107023 2.681832 4.863040 19 H 4.350959 3.187435 1.107668 3.175005 5.185758 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185760 3.175018 0.000000 14 S 5.867900 4.405879 2.438261 0.000000 15 H 4.863042 2.681824 1.747637 2.440795 0.000000 16 O 7.121856 5.474578 2.775832 1.445057 3.252834 17 O 6.093681 4.776069 3.556749 1.445161 2.813727 18 H 5.895459 5.436077 4.253303 2.440796 4.472010 19 H 5.936608 5.185698 3.362329 2.438260 4.253307 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 3.252833 2.813730 0.000000 19 H 2.775827 3.556750 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966582 0.7005957 0.6240122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3708747227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970297088591E-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= 39 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 0.000148615 0.000001570 0.000709107 2 6 0.000148596 -0.000000840 0.000709154 3 6 0.000273257 0.000033333 -0.000133556 4 6 0.000412591 -0.000012007 -0.001079459 5 6 0.000412633 0.000011076 -0.001079639 6 6 0.000273313 -0.000033394 -0.000133786 7 6 0.000155377 0.000107094 0.001178557 8 6 0.000155390 -0.000105901 0.001178527 9 1 0.000022398 0.000002848 -0.000012358 10 1 0.000033268 0.000003838 -0.000157052 11 1 0.000033270 -0.000003984 -0.000157079 12 1 0.000022406 -0.000002855 -0.000012395 13 1 0.000025468 0.000074559 0.000136091 14 16 -0.000635235 0.000000001 0.000178919 15 1 0.000022379 -0.000044227 0.000150201 16 8 0.000843641 -0.000000624 -0.001680287 17 8 -0.002395215 -0.000000443 -0.000081220 18 1 0.000022363 0.000044364 0.000150138 19 1 0.000025487 -0.000074409 0.000136138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395215 RMS 0.000540052 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 = 0.006702634 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.18627 # 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 0.713004 0.711313 -0.293870 2 6 0 0.713140 -0.711456 -0.293199 3 6 0 1.903790 -1.411381 -0.128839 4 6 0 3.097988 -0.697132 0.056009 5 6 0 3.097853 0.697777 0.055359 6 6 0 1.903518 1.411621 -0.130159 7 6 0 -0.643477 1.329072 -0.377371 8 6 0 -0.643223 -1.329553 -0.376105 9 1 0 1.910465 -2.499617 -0.125224 10 1 0 4.029481 -1.241423 0.207789 11 1 0 4.029240 1.242388 0.206634 12 1 0 1.909983 2.499861 -0.127562 13 1 0 -0.874515 1.689446 -1.399106 14 16 0 -1.712275 -0.000094 0.145697 15 1 0 -0.733844 2.232551 0.256140 16 8 0 -2.932064 -0.000582 -0.629304 17 8 0 -1.800512 0.000587 1.588173 18 1 0 -0.733413 -2.232444 0.258270 19 1 0 -0.874197 -1.690949 -1.397495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791825 2.410322 1.403719 0.000000 5 C 2.410322 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823003 2.430691 1.403719 7 C 1.492863 2.451785 3.749723 4.276901 3.818814 8 C 2.451785 1.492863 2.560296 3.818814 4.276900 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395581 2.158880 1.089480 2.156770 11 H 3.395581 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911248 3.415527 2.166104 13 H 2.167605 3.083506 4.352895 4.857355 4.344950 14 S 2.565403 2.565405 3.891404 4.861331 4.861329 15 H 2.170264 3.326066 4.514816 4.827632 4.132523 16 O 3.729052 3.729051 5.062243 6.108712 6.108712 17 O 3.219468 3.219474 4.320143 5.179734 5.179727 18 H 3.326061 2.170263 2.789057 4.132520 4.827625 19 H 3.083513 2.167605 3.066734 4.344950 4.857363 6 7 8 9 10 6 C 0.000000 7 C 2.560296 0.000000 8 C 3.749722 2.658625 0.000000 9 H 3.911248 4.609236 2.820162 0.000000 10 H 3.416514 5.365295 4.709868 2.486800 0.000000 11 H 2.158880 4.709869 5.365294 4.312996 2.483811 12 H 1.088262 2.820162 4.609235 4.999479 4.312996 13 H 3.066738 1.107787 3.195995 5.189137 5.934752 14 S 3.891400 1.783987 1.783987 4.409678 5.874735 15 H 2.789056 1.107149 3.618914 5.434264 5.895769 16 O 5.062244 2.658774 2.658771 5.472600 7.120640 17 O 4.320130 2.639501 2.639504 4.791461 6.118567 18 H 4.514809 3.618912 1.107149 2.684872 4.865164 19 H 4.352905 3.195999 1.107787 3.166537 5.179291 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179293 3.166548 0.000000 14 S 5.874731 4.409671 2.437787 0.000000 15 H 4.865166 2.684865 1.747739 2.440129 0.000000 16 O 7.120640 5.472603 2.771696 1.445169 3.256235 17 O 6.118556 4.791439 3.554371 1.445172 2.809583 18 H 5.895760 5.434255 4.260051 2.440129 4.464996 19 H 5.934761 5.189150 3.380395 2.437787 4.260054 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 3.256234 2.809586 0.000000 19 H 2.771691 3.554373 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985703 0.6992460 0.6227023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2944708967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973037063820E-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=7.52D-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= 39 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 0.000142803 0.000002043 0.000679644 2 6 0.000142786 -0.000001345 0.000679686 3 6 0.000256797 0.000032568 -0.000131031 4 6 0.000382767 -0.000011880 -0.001038562 5 6 0.000382802 0.000010979 -0.001038723 6 6 0.000256843 -0.000032632 -0.000131224 7 6 0.000148862 0.000102698 0.001142417 8 6 0.000148874 -0.000101548 0.001142400 9 1 0.000021016 0.000002789 -0.000012100 10 1 0.000029945 0.000003807 -0.000150858 11 1 0.000029947 -0.000003946 -0.000150879 12 1 0.000021022 -0.000002795 -0.000012131 13 1 0.000024297 0.000071877 0.000133549 14 16 -0.000597517 0.000000006 0.000173570 15 1 0.000021749 -0.000044477 0.000145103 16 8 0.000843049 -0.000000600 -0.001608065 17 8 -0.002302092 -0.000000420 -0.000101437 18 1 0.000021735 0.000044609 0.000145044 19 1 0.000024315 -0.000071733 0.000133596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302092 RMS 0.000519712 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 = 0.007031140 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43055 # 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 0.714227 0.711232 -0.287245 2 6 0 0.714363 -0.711368 -0.286574 3 6 0 1.906221 -1.411255 -0.130146 4 6 0 3.101780 -0.697153 0.045863 5 6 0 3.101645 0.697788 0.045212 6 6 0 1.905949 1.411495 -0.131468 7 6 0 -0.641937 1.330017 -0.366143 8 6 0 -0.641683 -1.330487 -0.364878 9 1 0 1.912862 -2.499500 -0.126654 10 1 0 4.034397 -1.241463 0.190477 11 1 0 4.034157 1.242413 0.189320 12 1 0 1.912381 2.499744 -0.128995 13 1 0 -0.872040 1.698551 -1.385303 14 16 0 -1.714303 -0.000094 0.146277 15 1 0 -0.731378 2.228930 0.274175 16 8 0 -2.926125 -0.000587 -0.641320 17 8 0 -1.817424 0.000584 1.587779 18 1 0 -0.730948 -2.228806 0.276298 19 1 0 -0.871720 -1.700038 -1.383684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390984 0.000000 4 C 2.791938 2.410493 1.403667 0.000000 5 C 2.410493 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439361 2.822751 2.430608 1.403667 7 C 1.492749 2.452169 3.750117 4.277217 3.818814 8 C 2.452169 1.492749 2.559968 3.818813 4.277216 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416449 2.156809 1.089478 12 H 2.158562 3.430935 3.911004 3.415464 2.166043 13 H 2.167204 3.087327 4.354888 4.855809 4.340285 14 S 2.567427 2.567428 3.895635 4.867302 4.867300 15 H 2.169878 3.324148 4.513464 4.827752 4.133871 16 O 3.726153 3.726152 5.059926 6.106805 6.106805 17 O 3.229550 3.229554 4.337060 5.202203 5.202197 18 H 3.324144 2.169878 2.790743 4.133868 4.827745 19 H 3.087333 2.167205 3.061325 4.340286 4.855815 6 7 8 9 10 6 C 0.000000 7 C 2.559968 0.000000 8 C 3.750117 2.660504 0.000000 9 H 3.911004 4.609724 2.819405 0.000000 10 H 3.416449 5.365673 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365672 4.312962 2.483877 12 H 1.088271 2.819405 4.609723 4.999244 4.312962 13 H 3.061328 1.107904 3.204591 5.192640 5.932950 14 S 3.895632 1.783742 1.783742 4.413371 5.881369 15 H 2.790742 1.107273 3.617442 5.432377 5.896037 16 O 5.059928 2.657770 2.657768 5.470397 7.119026 17 O 4.337048 2.639502 2.639505 4.806739 6.143204 18 H 4.513457 3.617440 1.107273 2.688007 4.867312 19 H 4.354897 3.204593 1.107904 3.158031 5.172838 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172840 3.158041 0.000000 14 S 5.881366 4.413366 2.437322 0.000000 15 H 4.867314 2.688001 1.747843 2.439477 0.000000 16 O 7.119027 5.470400 2.767642 1.445276 3.259723 17 O 6.143194 4.806720 3.551909 1.445186 2.805455 18 H 5.896029 5.432369 4.266727 2.439477 4.457737 19 H 5.932958 5.192651 3.398589 2.437321 4.266730 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 3.259722 2.805458 0.000000 19 H 2.767638 3.551910 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004043 0.6979353 0.6214307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2201696473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975674850940E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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= 39 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 0.000137037 0.000002497 0.000650954 2 6 0.000137023 -0.000001832 0.000650990 3 6 0.000240949 0.000031822 -0.000128341 4 6 0.000354309 -0.000011772 -0.000998442 5 6 0.000354338 0.000010903 -0.000998582 6 6 0.000240988 -0.000031888 -0.000128505 7 6 0.000142447 0.000098316 0.001106398 8 6 0.000142460 -0.000097207 0.001106393 9 1 0.000019688 0.000002729 -0.000011827 10 1 0.000026786 0.000003777 -0.000144799 11 1 0.000026788 -0.000003911 -0.000144818 12 1 0.000019693 -0.000002736 -0.000011853 13 1 0.000023176 0.000069168 0.000130971 14 16 -0.000561366 0.000000010 0.000168155 15 1 0.000021115 -0.000044682 0.000139987 16 8 0.000840743 -0.000000577 -0.001537299 17 8 -0.002210468 -0.000000399 -0.000120329 18 1 0.000021102 0.000044811 0.000139930 19 1 0.000023192 -0.000069029 0.000131018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210468 RMS 0.000499776 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 = 0.007382649 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67483 # 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 0.715441 0.711152 -0.280650 2 6 0 0.715577 -0.711281 -0.279980 3 6 0 1.908587 -1.411132 -0.131474 4 6 0 3.105434 -0.697174 0.035728 5 6 0 3.105300 0.697800 0.035075 6 6 0 1.908316 1.411371 -0.132798 7 6 0 -0.640402 1.330952 -0.354845 8 6 0 -0.640147 -1.331411 -0.353580 9 1 0 1.915194 -2.499385 -0.128105 10 1 0 4.039117 -1.241503 0.173206 11 1 0 4.038877 1.242437 0.172046 12 1 0 1.914713 2.499628 -0.130450 13 1 0 -0.869612 1.707715 -1.371319 14 16 0 -1.716271 -0.000094 0.146859 15 1 0 -0.728896 2.225185 0.292335 16 8 0 -2.919979 -0.000591 -0.653274 17 8 0 -1.834303 0.000581 1.587234 18 1 0 -0.728467 -2.225044 0.294453 19 1 0 -0.869289 -1.709187 -1.369693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422433 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452550 3.750502 4.277514 3.818796 8 C 2.452550 1.492638 2.559636 3.818795 4.277514 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881451 3.395943 2.158879 1.089476 2.156847 11 H 3.395943 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910764 3.415402 2.165982 13 H 2.166815 3.091179 4.356927 4.854303 4.335642 14 S 2.569408 2.569409 3.899756 4.873101 4.873099 15 H 2.169497 3.322180 4.512065 4.827847 4.135232 16 O 3.723131 3.723130 5.057366 6.104551 6.104552 17 O 3.239614 3.239618 4.353863 5.224465 5.224460 18 H 3.322177 2.169496 2.792476 4.135230 4.827842 19 H 3.091184 2.166816 3.055915 4.335643 4.854309 6 7 8 9 10 6 C 0.000000 7 C 2.559636 0.000000 8 C 3.750501 2.662364 0.000000 9 H 3.910764 4.610202 2.818647 0.000000 10 H 3.416385 5.366028 4.709681 2.486786 0.000000 11 H 2.158879 4.709682 5.366027 4.312929 2.483940 12 H 1.088279 2.818647 4.610202 4.999013 4.312929 13 H 3.055918 1.108019 3.213213 5.196192 5.931194 14 S 3.899753 1.783504 1.783504 4.416967 5.887808 15 H 2.792475 1.107396 3.615862 5.430427 5.896275 16 O 5.057367 2.656791 2.656789 5.467967 7.117017 17 O 4.353853 2.639499 2.639502 4.821923 6.167601 18 H 4.512059 3.615861 1.107396 2.691238 4.869487 19 H 4.356934 3.213215 1.108019 3.149491 5.166402 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166403 3.149499 0.000000 14 S 5.887805 4.416962 2.436864 0.000000 15 H 4.869488 2.691233 1.747947 2.438840 0.000000 16 O 7.117018 5.467969 2.763676 1.445380 3.263296 17 O 6.167593 4.821907 3.549362 1.445203 2.801348 18 H 5.896268 5.430420 4.273325 2.438840 4.450229 19 H 5.931200 5.196201 3.416902 2.436864 4.273327 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 3.263295 2.801350 0.000000 19 H 2.763672 3.549363 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021617 0.6966636 0.6201972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1479738529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978212370352E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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= 39 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 0.000131339 0.000002950 0.000623019 2 6 0.000131329 -0.000002316 0.000623051 3 6 0.000225683 0.000031089 -0.000125508 4 6 0.000327197 -0.000011660 -0.000959095 5 6 0.000327220 0.000010822 -0.000959215 6 6 0.000225715 -0.000031156 -0.000125645 7 6 0.000136145 0.000093958 0.001070527 8 6 0.000136157 -0.000092891 0.001070531 9 1 0.000018410 0.000002670 -0.000011541 10 1 0.000023791 0.000003747 -0.000138874 11 1 0.000023792 -0.000003876 -0.000138889 12 1 0.000018415 -0.000002677 -0.000011564 13 1 0.000022102 0.000066436 0.000128358 14 16 -0.000526782 0.000000014 0.000162683 15 1 0.000020477 -0.000044843 0.000134856 16 8 0.000836804 -0.000000553 -0.001468002 17 8 -0.002120375 -0.000000380 -0.000137896 18 1 0.000020464 0.000044966 0.000134801 19 1 0.000022118 -0.000066301 0.000128405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120375 RMS 0.000480242 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 = 0.007758385 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.91912 # 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 0.716646 0.711073 -0.274086 2 6 0 0.716782 -0.711196 -0.273415 3 6 0 1.910889 -1.411010 -0.132825 4 6 0 3.108951 -0.697195 0.025603 5 6 0 3.108817 0.697812 0.024950 6 6 0 1.910618 1.411249 -0.134150 7 6 0 -0.638871 1.331877 -0.343478 8 6 0 -0.638617 -1.332325 -0.342212 9 1 0 1.917458 -2.499272 -0.129578 10 1 0 4.043639 -1.241541 0.155977 11 1 0 4.043400 1.242461 0.154815 12 1 0 1.916978 2.499514 -0.131925 13 1 0 -0.867229 1.716934 -1.357155 14 16 0 -1.718181 -0.000094 0.147443 15 1 0 -0.726398 2.221313 0.310616 16 8 0 -2.913625 -0.000596 -0.665162 17 8 0 -1.851145 0.000579 1.586537 18 1 0 -0.725971 -2.221154 0.312728 19 1 0 -0.866903 -1.718391 -1.355521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391186 0.000000 4 C 2.792160 2.410826 1.403561 0.000000 5 C 2.410826 2.792160 2.430444 1.395007 0.000000 6 C 1.391186 2.439141 2.822259 2.430444 1.403561 7 C 1.492528 2.452927 3.750878 4.277795 3.818762 8 C 2.452927 1.492528 2.559299 3.818762 4.277794 9 H 3.430619 2.158595 1.088287 2.165922 3.415342 10 H 3.881564 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430619 3.910529 3.415342 2.165922 13 H 2.166438 3.095060 4.359009 4.852839 4.331023 14 S 2.571347 2.571348 3.903765 4.878729 4.878728 15 H 2.169119 3.320160 4.510620 4.827921 4.136609 16 O 3.719983 3.719982 5.054561 6.101952 6.101953 17 O 3.249656 3.249660 4.370547 5.246518 5.246513 18 H 3.320158 2.169118 2.794258 4.136607 4.827916 19 H 3.095064 2.166438 3.050508 4.331023 4.852843 6 7 8 9 10 6 C 0.000000 7 C 2.559299 0.000000 8 C 3.750877 2.664203 0.000000 9 H 3.910529 4.610670 2.817889 0.000000 10 H 3.416321 5.366362 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366362 4.312896 2.484002 12 H 1.088287 2.817889 4.610670 4.998787 4.312896 13 H 3.050511 1.108132 3.221856 5.199791 5.929483 14 S 3.903763 1.783272 1.783272 4.420464 5.894051 15 H 2.794257 1.107517 3.614171 5.428413 5.896484 16 O 5.054562 2.655837 2.655835 5.465308 7.114614 17 O 4.370539 2.639492 2.639494 4.837010 6.191755 18 H 4.510615 3.614170 1.107517 2.694569 4.871693 19 H 4.359015 3.221858 1.108132 3.140920 5.159985 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159986 3.140927 0.000000 14 S 5.894049 4.420460 2.436416 0.000000 15 H 4.871694 2.694564 1.748053 2.438218 0.000000 16 O 7.114615 5.465310 2.759801 1.445480 3.266953 17 O 6.191749 4.836997 3.546729 1.445223 2.797264 18 H 5.896479 5.428407 4.279837 2.438218 4.442467 19 H 5.929489 5.199799 3.435326 2.436415 4.279839 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 3.266952 2.797266 0.000000 19 H 2.759798 3.546730 1.748053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038443 0.6954307 0.6190015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0778857717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980651529240E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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= 39 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 0.000125721 0.000003408 0.000595824 2 6 0.000125712 -0.000002803 0.000595853 3 6 0.000210990 0.000030370 -0.000122544 4 6 0.000301398 -0.000011538 -0.000920516 5 6 0.000301417 0.000010729 -0.000920622 6 6 0.000211016 -0.000030439 -0.000122656 7 6 0.000129953 0.000089635 0.001034823 8 6 0.000129965 -0.000088607 0.001034835 9 1 0.000017183 0.000002613 -0.000011244 10 1 0.000020954 0.000003719 -0.000133080 11 1 0.000020955 -0.000003842 -0.000133093 12 1 0.000017187 -0.000002620 -0.000011263 13 1 0.000021078 0.000063684 0.000125712 14 16 -0.000493724 0.000000016 0.000157172 15 1 0.000019836 -0.000044957 0.000129714 16 8 0.000831292 -0.000000529 -0.001400184 17 8 -0.002031847 -0.000000363 -0.000154151 18 1 0.000019823 0.000045076 0.000129661 19 1 0.000021093 -0.000063553 0.000125758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031847 RMS 0.000461107 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 = 0.008160471 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16340 # 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 0.717840 0.710995 -0.267552 2 6 0 0.717976 -0.711111 -0.266881 3 6 0 1.913124 -1.410891 -0.134196 4 6 0 3.112330 -0.697216 0.015490 5 6 0 3.112196 0.697825 0.014836 6 6 0 1.912854 1.411129 -0.135523 7 6 0 -0.637346 1.332791 -0.332043 8 6 0 -0.637091 -1.333227 -0.330777 9 1 0 1.919655 -2.499161 -0.131071 10 1 0 4.047966 -1.241579 0.138790 11 1 0 4.047727 1.242483 0.137626 12 1 0 1.919175 2.499403 -0.133420 13 1 0 -0.864890 1.726205 -1.342810 14 16 0 -1.720031 -0.000094 0.148029 15 1 0 -0.723887 2.217312 0.329012 16 8 0 -2.907065 -0.000601 -0.676982 17 8 0 -1.867946 0.000576 1.585685 18 1 0 -0.723461 -2.217136 0.331119 19 1 0 -0.864563 -1.727646 -1.341169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439034 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439034 2.822020 2.430364 1.403507 7 C 1.492420 2.453300 3.751244 4.278058 3.818714 8 C 2.453300 1.492420 2.558960 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089471 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.166072 3.098968 4.361134 4.851416 4.326429 14 S 2.573241 2.573242 3.907662 4.884185 4.884184 15 H 2.168745 3.318090 4.509129 4.827974 4.138005 16 O 3.716710 3.716709 5.051510 6.099009 6.099009 17 O 3.259674 3.259677 4.387109 5.268357 5.268353 18 H 3.318087 2.168745 2.796092 4.138003 4.827970 19 H 3.098971 2.166072 3.045105 4.326429 4.851420 6 7 8 9 10 6 C 0.000000 7 C 2.558960 0.000000 8 C 3.751244 2.666019 0.000000 9 H 3.910299 4.611128 2.817133 0.000000 10 H 3.416257 5.366676 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366676 4.312864 2.484062 12 H 1.088294 2.817133 4.611128 4.998565 4.312864 13 H 3.045107 1.108243 3.230515 5.203434 5.927819 14 S 3.907660 1.783048 1.783048 4.423862 5.900099 15 H 2.796091 1.107637 3.612366 5.426335 5.896668 16 O 5.051512 2.654908 2.654907 5.462422 7.111819 17 O 4.387102 2.639480 2.639482 4.851995 6.215663 18 H 4.509125 3.612365 1.107637 2.698003 4.873932 19 H 4.361139 3.230517 1.108243 3.132322 5.153589 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153590 3.132328 0.000000 14 S 5.900097 4.423859 2.435976 0.000000 15 H 4.873933 2.697999 1.748159 2.437611 0.000000 16 O 7.111819 5.462423 2.756022 1.445577 3.270692 17 O 6.215658 4.851984 3.544010 1.445246 2.793209 18 H 5.896663 5.426330 4.286255 2.437611 4.434448 19 H 5.927824 5.203441 3.453852 2.435975 4.286256 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 3.270692 2.793211 0.000000 19 H 2.756020 3.544010 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054538 0.6942366 0.6178435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0099073104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982994219102E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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= 37 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 0.000120187 0.000003861 0.000569362 2 6 0.000120179 -0.000003285 0.000569385 3 6 0.000196872 0.000029667 -0.000119461 4 6 0.000276873 -0.000011413 -0.000882706 5 6 0.000276888 0.000010635 -0.000882795 6 6 0.000196893 -0.000029737 -0.000119552 7 6 0.000123877 0.000085353 0.000999306 8 6 0.000123890 -0.000084364 0.000999325 9 1 0.000016006 0.000002557 -0.000010936 10 1 0.000018271 0.000003690 -0.000127418 11 1 0.000018272 -0.000003809 -0.000127428 12 1 0.000016009 -0.000002564 -0.000010952 13 1 0.000020100 0.000060915 0.000123033 14 16 -0.000462159 0.000000019 0.000151637 15 1 0.000019191 -0.000045022 0.000124568 16 8 0.000824267 -0.000000506 -0.001333857 17 8 -0.001944908 -0.000000347 -0.000169108 18 1 0.000019179 0.000045138 0.000124517 19 1 0.000020114 -0.000060789 0.000123079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944908 RMS 0.000442367 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 = 0.008588173 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.40769 # 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 0.719023 0.710918 -0.261047 2 6 0 0.719159 -0.711028 -0.260376 3 6 0 1.915293 -1.410775 -0.135588 4 6 0 3.115573 -0.697238 0.005388 5 6 0 3.115439 0.697838 0.004733 6 6 0 1.915023 1.411011 -0.136916 7 6 0 -0.635826 1.333692 -0.320541 8 6 0 -0.635571 -1.334117 -0.319276 9 1 0 1.921784 -2.499053 -0.132583 10 1 0 4.052099 -1.241616 0.121645 11 1 0 4.051861 1.242504 0.120480 12 1 0 1.921305 2.499293 -0.134935 13 1 0 -0.862596 1.735523 -1.328286 14 16 0 -1.721823 -0.000094 0.148616 15 1 0 -0.721362 2.213181 0.347519 16 8 0 -2.900299 -0.000605 -0.688733 17 8 0 -1.884704 0.000573 1.584679 18 1 0 -0.720937 -2.212987 0.349621 19 1 0 -0.862267 -1.736949 -1.326637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821786 2.430285 1.403453 7 C 1.492315 2.453667 3.751602 4.278306 3.818653 8 C 2.453668 1.492315 2.558619 3.818653 4.278306 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881783 3.396462 2.158871 1.089469 2.156960 11 H 3.396462 3.881783 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910073 3.415228 2.165804 13 H 2.165718 3.102901 4.363300 4.850036 4.321863 14 S 2.575090 2.575091 3.911446 4.889471 4.889470 15 H 2.168376 3.315966 4.507593 4.828008 4.139421 16 O 3.713310 3.713309 5.048215 6.095721 6.095721 17 O 3.269662 3.269664 4.403544 5.289978 5.289975 18 H 3.315964 2.168376 2.797978 4.139420 4.828005 19 H 3.102904 2.165719 3.039709 4.321863 4.850039 6 7 8 9 10 6 C 0.000000 7 C 2.558619 0.000000 8 C 3.751602 2.667809 0.000000 9 H 3.910073 4.611576 2.816380 0.000000 10 H 3.416193 5.366972 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816380 4.611576 4.998347 4.312832 13 H 3.039711 1.108351 3.239187 5.207122 5.926203 14 S 3.911444 1.782830 1.782830 4.427159 5.905953 15 H 2.797977 1.107756 3.610443 5.424193 5.896827 16 O 5.048216 2.654006 2.654005 5.459306 7.108632 17 O 4.403538 2.639463 2.639464 4.866875 6.239321 18 H 4.507590 3.610442 1.107756 2.701542 4.876208 19 H 4.363305 3.239188 1.108351 3.123701 5.147220 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147220 3.123706 0.000000 14 S 5.905951 4.427157 2.435544 0.000000 15 H 4.876209 2.701538 1.748265 2.437021 0.000000 16 O 7.108633 5.459308 2.752344 1.445669 3.274513 17 O 6.239316 4.866865 3.541203 1.445271 2.789187 18 H 5.896823 5.424188 4.292571 2.437021 4.426168 19 H 5.926208 5.207127 3.472472 2.435544 4.292573 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 3.274512 2.789188 0.000000 19 H 2.752342 3.541204 1.748265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069919 0.6930811 0.6167231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9440426592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985242312909E-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=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=1.42D-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= 37 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 0.000114744 0.000004302 0.000543622 2 6 0.000114739 -0.000003754 0.000543644 3 6 0.000183316 0.000028980 -0.000116273 4 6 0.000253590 -0.000011279 -0.000845662 5 6 0.000253601 0.000010531 -0.000845740 6 6 0.000183334 -0.000029051 -0.000116347 7 6 0.000117943 0.000081166 0.000963994 8 6 0.000117955 -0.000080215 0.000964018 9 1 0.000014881 0.000002500 -0.000010618 10 1 0.000015738 0.000003662 -0.000121882 11 1 0.000015738 -0.000003776 -0.000121891 12 1 0.000014883 -0.000002507 -0.000010632 13 1 0.000019167 0.000058124 0.000120297 14 16 -0.000432052 0.000000021 0.000146077 15 1 0.000018543 -0.000045038 0.000119434 16 8 0.000815766 -0.000000482 -0.001269048 17 8 -0.001859595 -0.000000332 -0.000182718 18 1 0.000018532 0.000045149 0.000119384 19 1 0.000019179 -0.000058001 0.000120341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859595 RMS 0.000424020 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 = 0.009040701 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.65197 # 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 0.720194 0.710842 -0.254571 2 6 0 0.720330 -0.710946 -0.253899 3 6 0 1.917395 -1.410661 -0.136999 4 6 0 3.118679 -0.697260 -0.004701 5 6 0 3.118546 0.697850 -0.005357 6 6 0 1.917125 1.410897 -0.138328 7 6 0 -0.634313 1.334579 -0.308975 8 6 0 -0.634057 -1.334993 -0.307710 9 1 0 1.923844 -2.498947 -0.134113 10 1 0 4.056039 -1.241651 0.104542 11 1 0 4.055801 1.242524 0.103375 12 1 0 1.923366 2.499187 -0.136467 13 1 0 -0.860346 1.744883 -1.313583 14 16 0 -1.723555 -0.000094 0.149205 15 1 0 -0.718824 2.208918 0.366132 16 8 0 -2.893328 -0.000610 -0.700411 17 8 0 -1.901415 0.000570 1.583517 18 1 0 -0.718401 -2.208706 0.368228 19 1 0 -0.860014 -1.746294 -1.311927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438829 1.391485 0.000000 4 C 2.792475 2.411300 1.403399 0.000000 5 C 2.411300 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438829 2.821558 2.430208 1.403399 7 C 1.492212 2.454030 3.751950 4.278539 3.818580 8 C 2.454030 1.492212 2.558276 3.818580 4.278539 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909852 3.415173 2.165746 13 H 2.165376 3.106857 4.365507 4.848698 4.317327 14 S 2.576893 2.576893 3.915116 4.894585 4.894584 15 H 2.168012 3.313791 4.506012 4.828024 4.140862 16 O 3.709781 3.709781 5.044674 6.092090 6.092090 17 O 3.279617 3.279619 4.419848 5.311379 5.311377 18 H 3.313789 2.168012 2.799920 4.140861 4.828022 19 H 3.106860 2.165376 3.034322 4.317327 4.848701 6 7 8 9 10 6 C 0.000000 7 C 2.558277 0.000000 8 C 3.751950 2.669572 0.000000 9 H 3.909852 4.612013 2.815633 0.000000 10 H 3.416131 5.367249 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815633 4.612013 4.998134 4.312801 13 H 3.034323 1.108457 3.247864 5.210850 5.924635 14 S 3.915114 1.782619 1.782619 4.430357 5.911613 15 H 2.799919 1.107872 3.608400 5.421986 5.896963 16 O 5.044675 2.653130 2.653129 5.455963 7.105057 17 O 4.419843 2.639442 2.639443 4.881644 6.262726 18 H 4.506009 3.608399 1.107872 2.705189 4.878524 19 H 4.365511 3.247865 1.108457 3.115060 5.140878 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140879 3.115064 0.000000 14 S 5.911612 4.430355 2.435123 0.000000 15 H 4.878525 2.705186 1.748371 2.436447 0.000000 16 O 7.105057 5.455964 2.748770 1.445758 3.278413 17 O 6.262722 4.881636 3.538310 1.445298 2.785201 18 H 5.896960 5.421983 4.298779 2.436447 4.417624 19 H 5.924639 5.210855 3.491177 2.435122 4.298780 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 3.278412 2.785202 0.000000 19 H 2.748768 3.538311 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084602 0.6919640 0.6156401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8802881866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987397661378E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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= 37 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 0.000109408 0.000004760 0.000518580 2 6 0.000109403 -0.000004238 0.000518599 3 6 0.000170325 0.000028311 -0.000112982 4 6 0.000231514 -0.000011144 -0.000809372 5 6 0.000231523 0.000010425 -0.000809439 6 6 0.000170340 -0.000028383 -0.000113041 7 6 0.000112096 0.000076988 0.000928904 8 6 0.000112108 -0.000076074 0.000928933 9 1 0.000013802 0.000002447 -0.000010295 10 1 0.000013348 0.000003634 -0.000116477 11 1 0.000013348 -0.000003743 -0.000116483 12 1 0.000013804 -0.000002454 -0.000010305 13 1 0.000018277 0.000055336 0.000117554 14 16 -0.000403355 0.000000022 0.000140542 15 1 0.000017897 -0.000045003 0.000114292 16 8 0.000805884 -0.000000459 -0.001205727 17 8 -0.001775894 -0.000000319 -0.000195126 18 1 0.000017885 0.000045110 0.000114244 19 1 0.000018289 -0.000055217 0.000117597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775894 RMS 0.000406057 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 = 0.009534282 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.89626 # 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 0.721353 0.710768 -0.248123 2 6 0 0.721489 -0.710865 -0.247451 3 6 0 1.919429 -1.410550 -0.138429 4 6 0 3.121649 -0.697281 -0.014778 5 6 0 3.121516 0.697863 -0.015435 6 6 0 1.919159 1.410784 -0.139758 7 6 0 -0.632805 1.335451 -0.297346 8 6 0 -0.632550 -1.335853 -0.296080 9 1 0 1.925835 -2.498844 -0.135661 10 1 0 4.059787 -1.241686 0.087482 11 1 0 4.059549 1.242544 0.086313 12 1 0 1.925357 2.499082 -0.138017 13 1 0 -0.858138 1.754280 -1.298702 14 16 0 -1.725229 -0.000094 0.149794 15 1 0 -0.716276 2.204521 0.384845 16 8 0 -2.886153 -0.000614 -0.712015 17 8 0 -1.918076 0.000568 1.582198 18 1 0 -0.715853 -2.204291 0.386936 19 1 0 -0.857804 -1.755676 -1.297038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391584 2.438731 2.821334 2.430133 1.403344 7 C 1.492111 2.454386 3.752289 4.278759 3.818497 8 C 2.454386 1.492111 2.557935 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.165046 3.110835 4.367752 4.847404 4.312822 14 S 2.578647 2.578648 3.918671 4.899528 4.899528 15 H 2.167653 3.311562 4.504386 4.828025 4.142328 16 O 3.706124 3.706124 5.040886 6.088117 6.088117 17 O 3.289536 3.289537 4.436018 5.332556 5.332555 18 H 3.311560 2.167653 2.801918 4.142328 4.828023 19 H 3.110837 2.165047 3.028946 4.312822 4.847406 6 7 8 9 10 6 C 0.000000 7 C 2.557935 0.000000 8 C 3.752289 2.671305 0.000000 9 H 3.909636 4.612440 2.814892 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814892 4.612440 4.997927 4.312770 13 H 3.028947 1.108560 3.256542 5.214618 5.923116 14 S 3.918670 1.782415 1.782415 4.433453 5.917080 15 H 2.801918 1.107987 3.606233 5.419716 5.897079 16 O 5.040887 2.652281 2.652280 5.452391 7.101093 17 O 4.436014 2.639417 2.639418 4.896300 6.285874 18 H 4.504383 3.606233 1.107987 2.708946 4.880883 19 H 4.367756 3.256543 1.108560 3.106404 5.134567 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134568 3.106407 0.000000 14 S 5.917079 4.433451 2.434710 0.000000 15 H 4.880883 2.708944 1.748478 2.435890 0.000000 16 O 7.101094 5.452392 2.745305 1.445842 3.282390 17 O 6.285871 4.896294 3.535331 1.445328 2.781256 18 H 5.897076 5.419713 4.304870 2.435890 4.408812 19 H 5.923119 5.214622 3.509956 2.434710 4.304871 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 3.282390 2.781257 0.000000 19 H 2.745303 3.535331 1.748478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098605 0.6908854 0.6145943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8186474832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989462083070E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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= 37 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 0.000104175 0.000005204 0.000494225 2 6 0.000104172 -0.000004708 0.000494242 3 6 0.000157886 0.000027660 -0.000109600 4 6 0.000210608 -0.000011006 -0.000773836 5 6 0.000210615 0.000010316 -0.000773892 6 6 0.000157898 -0.000027731 -0.000109645 7 6 0.000106381 0.000072881 0.000894050 8 6 0.000106392 -0.000072004 0.000894082 9 1 0.000012772 0.000002395 -0.000009963 10 1 0.000011096 0.000003607 -0.000111196 11 1 0.000011096 -0.000003711 -0.000111201 12 1 0.000012773 -0.000002402 -0.000009972 13 1 0.000017430 0.000052541 0.000114782 14 16 -0.000376034 0.000000024 0.000135025 15 1 0.000017248 -0.000044918 0.000109159 16 8 0.000794647 -0.000000436 -0.001143911 17 8 -0.001693835 -0.000000307 -0.000206287 18 1 0.000017237 0.000045020 0.000109112 19 1 0.000017441 -0.000052425 0.000114824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693835 RMS 0.000388474 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 = 0.010064743 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.14054 # 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 0.722498 0.710696 -0.241703 2 6 0 0.722634 -0.710786 -0.241031 3 6 0 1.921394 -1.410441 -0.139877 4 6 0 3.124483 -0.697303 -0.024842 5 6 0 3.124349 0.697876 -0.025500 6 6 0 1.921124 1.410675 -0.141207 7 6 0 -0.631304 1.336307 -0.285656 8 6 0 -0.631049 -1.336698 -0.284390 9 1 0 1.927757 -2.498743 -0.137226 10 1 0 4.063343 -1.241720 0.070463 11 1 0 4.063105 1.242562 0.069293 12 1 0 1.927279 2.498980 -0.139583 13 1 0 -0.855973 1.763711 -1.283644 14 16 0 -1.726843 -0.000094 0.150383 15 1 0 -0.713717 2.199989 0.403653 16 8 0 -2.878774 -0.000619 -0.723542 17 8 0 -1.934684 0.000565 1.580721 18 1 0 -0.713296 -2.199741 0.405739 19 1 0 -0.855637 -1.765091 -1.281971 --------------------------------------------------------------------- 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 2.792673 2.411597 1.403289 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821117 2.430059 1.403289 7 C 1.492013 2.454736 3.752619 4.278964 3.818404 8 C 2.454736 1.492013 2.557594 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396949 2.158855 1.089464 2.157070 11 H 3.396949 3.882090 3.416007 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.164729 3.114831 4.370035 4.846153 4.308351 14 S 2.580353 2.580353 3.922112 4.904301 4.904300 15 H 2.167300 3.309280 4.502715 4.828011 4.143823 16 O 3.702337 3.702336 5.036852 6.083802 6.083803 17 O 3.299414 3.299415 4.452049 5.353506 5.353505 18 H 3.309279 2.167300 2.803976 4.143822 4.828009 19 H 3.114833 2.164729 3.023583 4.308352 4.846155 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752618 2.673005 0.000000 9 H 3.909426 4.612855 2.814159 0.000000 10 H 3.416007 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312740 2.484283 12 H 1.088324 2.814159 4.612855 4.997724 4.312740 13 H 3.023584 1.108661 3.265215 5.218423 5.921646 14 S 3.922111 1.782218 1.782218 4.436447 5.922354 15 H 2.803975 1.108100 3.603940 5.417381 5.897176 16 O 5.036853 2.651459 2.651458 5.448590 7.096744 17 O 4.452045 2.639388 2.639389 4.910839 6.308763 18 H 4.502713 3.603940 1.108100 2.712816 4.883287 19 H 4.370038 3.265216 1.108661 3.097736 5.128290 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128290 3.097738 0.000000 14 S 5.922353 4.436446 2.434307 0.000000 15 H 4.883288 2.712814 1.748584 2.435350 0.000000 16 O 7.096744 5.448591 2.741952 1.445922 3.286444 17 O 6.308760 4.910833 3.532264 1.445360 2.777357 18 H 5.897174 5.417378 4.310837 2.435350 4.399730 19 H 5.921648 5.218426 3.528802 2.434307 4.310838 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 3.286443 2.777358 0.000000 19 H 2.741950 3.532264 1.748584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111945 0.6898449 0.6135856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591211927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991437385900E-01 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=1.41D-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= 37 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 0.000099059 0.000005645 0.000470544 2 6 0.000099056 -0.000005174 0.000470562 3 6 0.000145990 0.000027027 -0.000106137 4 6 0.000190844 -0.000010862 -0.000739043 5 6 0.000190848 0.000010200 -0.000739092 6 6 0.000146001 -0.000027097 -0.000106169 7 6 0.000100788 0.000068850 0.000859443 8 6 0.000100799 -0.000068008 0.000859478 9 1 0.000011788 0.000002345 -0.000009626 10 1 0.000008978 0.000003581 -0.000106039 11 1 0.000008978 -0.000003681 -0.000106042 12 1 0.000011790 -0.000002352 -0.000009633 13 1 0.000016623 0.000049745 0.000111982 14 16 -0.000350064 0.000000025 0.000129543 15 1 0.000016600 -0.000044780 0.000104040 16 8 0.000782117 -0.000000414 -0.001083595 17 8 -0.001613421 -0.000000295 -0.000216230 18 1 0.000016590 0.000044878 0.000103994 19 1 0.000016634 -0.000049633 0.000112022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613421 RMS 0.000371264 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 = 0.010635813 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.38482 # 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 0.723629 0.710625 -0.235310 2 6 0 0.723764 -0.710709 -0.234638 3 6 0 1.923290 -1.410336 -0.141342 4 6 0 3.127181 -0.697325 -0.034893 5 6 0 3.127047 0.697889 -0.035551 6 6 0 1.923020 1.410569 -0.142673 7 6 0 -0.629811 1.337145 -0.273906 8 6 0 -0.629555 -1.337525 -0.272639 9 1 0 1.929608 -2.498645 -0.138807 10 1 0 4.066710 -1.241753 0.053486 11 1 0 4.066472 1.242580 0.052315 12 1 0 1.929130 2.498881 -0.141165 13 1 0 -0.853848 1.773169 -1.268409 14 16 0 -1.728398 -0.000094 0.150972 15 1 0 -0.711150 2.195320 0.422550 16 8 0 -2.871194 -0.000623 -0.734989 17 8 0 -1.951236 0.000562 1.579086 18 1 0 -0.710729 -2.195054 0.424630 19 1 0 -0.853510 -1.774534 -1.266728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391777 0.000000 4 C 2.792768 2.411740 1.403235 0.000000 5 C 2.411740 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455079 3.752938 4.279157 3.818304 8 C 2.455079 1.491917 2.557256 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.164423 3.118845 4.372354 4.844946 4.303916 14 S 2.582008 2.582009 3.925437 4.908902 4.908902 15 H 2.166954 3.306944 4.501000 4.827984 4.145348 16 O 3.698419 3.698419 5.032572 6.079147 6.079148 17 O 3.309248 3.309249 4.467937 5.374225 5.374224 18 H 3.306943 2.166953 2.806094 4.145348 4.827983 19 H 3.118847 2.164423 3.018237 4.303917 4.844947 6 7 8 9 10 6 C 0.000000 7 C 2.557256 0.000000 8 C 3.752938 2.674670 0.000000 9 H 3.909221 4.613259 2.813437 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813437 4.613259 4.997527 4.312712 13 H 3.018237 1.108759 3.273879 5.222263 5.920224 14 S 3.925436 1.782028 1.782028 4.439340 5.927436 15 H 2.806094 1.108210 3.601518 5.414982 5.897256 16 O 5.032573 2.650665 2.650664 5.444561 7.092010 17 O 4.467934 2.639356 2.639356 4.925256 6.331389 18 H 4.500998 3.601518 1.108210 2.716801 4.885740 19 H 4.372356 3.273879 1.108759 3.089060 5.122049 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122050 3.089062 0.000000 14 S 5.927435 4.439339 2.433915 0.000000 15 H 4.885740 2.716800 1.748690 2.434828 0.000000 16 O 7.092011 5.444562 2.738715 1.445998 3.290570 17 O 6.331387 4.925252 3.529110 1.445395 2.773509 18 H 5.897254 5.414980 4.316672 2.434828 4.390374 19 H 5.920226 5.222265 3.547704 2.433915 4.316673 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 3.290570 2.773509 0.000000 19 H 2.738714 3.529111 1.748690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124637 0.6888426 0.6126139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017094812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993325338350E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=9.28D-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 0.000094060 0.000006078 0.000447522 2 6 0.000094059 -0.000005631 0.000447536 3 6 0.000134638 0.000026413 -0.000102599 4 6 0.000172182 -0.000010717 -0.000704985 5 6 0.000172185 0.000010084 -0.000705026 6 6 0.000134646 -0.000026483 -0.000102621 7 6 0.000095318 0.000064897 0.000825098 8 6 0.000095329 -0.000064091 0.000825134 9 1 0.000010851 0.000002296 -0.000009284 10 1 0.000006990 0.000003555 -0.000101004 11 1 0.000006990 -0.000003651 -0.000101006 12 1 0.000010852 -0.000002303 -0.000009289 13 1 0.000015856 0.000046950 0.000109151 14 16 -0.000325418 0.000000025 0.000124103 15 1 0.000015952 -0.000044589 0.000098937 16 8 0.000768354 -0.000000392 -0.001024766 17 8 -0.001534653 -0.000000284 -0.000224983 18 1 0.000015942 0.000044683 0.000098892 19 1 0.000015866 -0.000046841 0.000109190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534653 RMS 0.000354423 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 = 0.011252063 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.62911 # 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 0.724745 0.710556 -0.228943 2 6 0 0.724880 -0.710633 -0.228271 3 6 0 1.925115 -1.410233 -0.142824 4 6 0 3.129743 -0.697347 -0.044931 5 6 0 3.129610 0.697902 -0.045589 6 6 0 1.924846 1.410465 -0.144156 7 6 0 -0.628324 1.337965 -0.262098 8 6 0 -0.628068 -1.338333 -0.260830 9 1 0 1.931388 -2.498550 -0.140403 10 1 0 4.069888 -1.241785 0.036550 11 1 0 4.069650 1.242597 0.035378 12 1 0 1.930911 2.498785 -0.142762 13 1 0 -0.851765 1.782651 -1.252999 14 16 0 -1.729894 -0.000093 0.151561 15 1 0 -0.708574 2.190513 0.441530 16 8 0 -2.863413 -0.000627 -0.746355 17 8 0 -1.967729 0.000559 1.577290 18 1 0 -0.708155 -2.190229 0.443606 19 1 0 -0.851425 -1.784001 -1.251309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792861 2.411878 1.403181 0.000000 5 C 2.411878 2.792861 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403181 7 C 1.491823 2.455415 3.753248 4.279338 3.818196 8 C 2.455415 1.491823 2.556920 3.818196 4.279337 9 H 3.429604 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414972 2.165525 13 H 2.164130 3.122874 4.374707 4.843782 4.299519 14 S 2.583613 2.583613 3.928645 4.913333 4.913333 15 H 2.166613 3.304554 4.499241 4.827946 4.146906 16 O 3.694370 3.694370 5.028045 6.074153 6.074153 17 O 3.319034 3.319035 4.483678 5.394711 5.394710 18 H 3.304553 2.166613 2.808274 4.146906 4.827945 19 H 3.122876 2.164131 3.012908 4.299519 4.843784 6 7 8 9 10 6 C 0.000000 7 C 2.556920 0.000000 8 C 3.753248 2.676299 0.000000 9 H 3.909022 4.613652 2.812725 0.000000 10 H 3.415888 5.368193 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368193 4.312683 2.484382 12 H 1.088337 2.812725 4.613652 4.997335 4.312683 13 H 3.012909 1.108853 3.282527 5.226136 5.918853 14 S 3.928644 1.781845 1.781845 4.442129 5.932326 15 H 2.808274 1.108319 3.598965 5.412519 5.897320 16 O 5.028046 2.649898 2.649897 5.440305 7.086895 17 O 4.483676 2.639320 2.639320 4.939548 6.353749 18 H 4.499239 3.598964 1.108319 2.720903 4.888244 19 H 4.374709 3.282527 1.108853 3.080380 5.115848 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115848 3.080382 0.000000 14 S 5.932326 4.442129 2.433532 0.000000 15 H 4.888245 2.720902 1.748795 2.434324 0.000000 16 O 7.086895 5.440305 2.735599 1.446070 3.294769 17 O 6.353747 4.939545 3.525871 1.445431 2.769715 18 H 5.897318 5.412517 4.322368 2.434324 4.380743 19 H 5.918854 5.226138 3.566653 2.433532 4.322369 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 3.294768 2.769715 0.000000 19 H 2.735598 3.525871 1.748795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136700 0.6878783 0.6116790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464125652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995127675369E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 0.000089193 0.000006520 0.000425134 2 6 0.000089193 -0.000006096 0.000425152 3 6 0.000123801 0.000025819 -0.000099001 4 6 0.000154598 -0.000010560 -0.000671653 5 6 0.000154599 0.000009956 -0.000671679 6 6 0.000123810 -0.000025888 -0.000099003 7 6 0.000089967 0.000061022 0.000791026 8 6 0.000089976 -0.000060251 0.000791066 9 1 0.000009960 0.000002249 -0.000008939 10 1 0.000005126 0.000003531 -0.000096091 11 1 0.000005126 -0.000003621 -0.000096088 12 1 0.000009961 -0.000002255 -0.000008939 13 1 0.000015128 0.000044159 0.000106292 14 16 -0.000302070 0.000000023 0.000118680 15 1 0.000015305 -0.000044342 0.000093854 16 8 0.000753427 -0.000000373 -0.000967392 17 8 -0.001457534 -0.000000267 -0.000232562 18 1 0.000015297 0.000044434 0.000093813 19 1 0.000015136 -0.000044057 0.000106331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457534 RMS 0.000337941 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 = 0.011918728 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.87339 # 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 0.725845 0.710488 -0.222603 2 6 0 0.725981 -0.710560 -0.221931 3 6 0 1.926870 -1.410134 -0.144322 4 6 0 3.132171 -0.697369 -0.054955 5 6 0 3.132037 0.697915 -0.055614 6 6 0 1.926601 1.410365 -0.145654 7 6 0 -0.626845 1.338765 -0.250233 8 6 0 -0.626589 -1.339122 -0.248965 9 1 0 1.933098 -2.498457 -0.142013 10 1 0 4.072878 -1.241816 0.019655 11 1 0 4.072641 1.242612 0.018483 12 1 0 1.932620 2.498691 -0.144373 13 1 0 -0.849721 1.792152 -1.237415 14 16 0 -1.731330 -0.000093 0.152150 15 1 0 -0.705992 2.185568 0.460588 16 8 0 -2.855431 -0.000632 -0.757638 17 8 0 -1.984160 0.000557 1.575335 18 1 0 -0.705573 -2.185265 0.462658 19 1 0 -0.849379 -1.793486 -1.235716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455743 3.753549 4.279507 3.818084 8 C 2.455743 1.491733 2.556589 3.818084 4.279507 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.163850 3.126917 4.377093 4.842663 4.295161 14 S 2.585165 2.585165 3.931736 4.917594 4.917594 15 H 2.166279 3.302111 4.497438 4.827898 4.148499 16 O 3.690189 3.690189 5.023272 6.068821 6.068821 17 O 3.328770 3.328771 4.499270 5.414959 5.414958 18 H 3.302110 2.166279 2.810519 4.148498 4.827897 19 H 3.126918 2.163850 3.007600 4.295161 4.842664 6 7 8 9 10 6 C 0.000000 7 C 2.556589 0.000000 8 C 3.753549 2.677887 0.000000 9 H 3.908829 4.614033 2.812027 0.000000 10 H 3.415830 5.368393 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484428 12 H 1.088344 2.812027 4.614033 4.997149 4.312656 13 H 3.007601 1.108945 3.291154 5.230039 5.917530 14 S 3.931735 1.781669 1.781669 4.444816 5.937025 15 H 2.810518 1.108425 3.596277 5.409992 5.897371 16 O 5.023273 2.649159 2.649158 5.435820 7.081398 17 O 4.499268 2.639281 2.639282 4.953712 6.375840 18 H 4.497437 3.596277 1.108425 2.725124 4.890802 19 H 4.377095 3.291154 1.108945 3.071701 5.109688 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109689 3.071703 0.000000 14 S 5.937025 4.444815 2.433160 0.000000 15 H 4.890803 2.725123 1.748899 2.433838 0.000000 16 O 7.081398 5.435821 2.732606 1.446138 3.299035 17 O 6.375839 4.953709 3.522545 1.445469 2.765981 18 H 5.897369 5.409991 4.327918 2.433838 4.370834 19 H 5.917532 5.230041 3.585638 2.433160 4.327918 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 3.299035 2.765981 0.000000 19 H 2.732605 3.522545 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148148 0.6869518 0.6107807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932316195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996846095706E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000084419 0.000006886 0.000403361 2 6 0.000084419 -0.000006486 0.000403367 3 6 0.000113543 0.000025246 -0.000095323 4 6 0.000138016 -0.000010461 -0.000639030 5 6 0.000138018 0.000009883 -0.000639062 6 6 0.000113549 -0.000025314 -0.000095329 7 6 0.000084751 0.000057271 0.000757234 8 6 0.000084762 -0.000056536 0.000757275 9 1 0.000009114 0.000002203 -0.000008588 10 1 0.000003383 0.000003506 -0.000091288 11 1 0.000003384 -0.000003592 -0.000091290 12 1 0.000009115 -0.000002209 -0.000008592 13 1 0.000014456 0.000041375 0.000103404 14 16 -0.000279976 0.000000028 0.000113293 15 1 0.000014661 -0.000044043 0.000088804 16 8 0.000737330 -0.000000348 -0.000911520 17 8 -0.001382061 -0.000000266 -0.000238914 18 1 0.000014651 0.000044126 0.000088757 19 1 0.000014466 -0.000041270 0.000103440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382061 RMS 0.000321810 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 = 0.012635508 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.11767 # 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 0.726929 0.710423 -0.216287 2 6 0 0.727065 -0.710488 -0.215615 3 6 0 1.928554 -1.410038 -0.145835 4 6 0 3.134463 -0.697391 -0.064966 5 6 0 3.134330 0.697928 -0.065625 6 6 0 1.928285 1.410267 -0.147168 7 6 0 -0.625374 1.339545 -0.238314 8 6 0 -0.625118 -1.339889 -0.237046 9 1 0 1.934736 -2.498368 -0.143637 10 1 0 4.075681 -1.241846 0.002802 11 1 0 4.075444 1.242627 0.001629 12 1 0 1.934258 2.498601 -0.145997 13 1 0 -0.847716 1.801665 -1.221658 14 16 0 -1.732708 -0.000093 0.152737 15 1 0 -0.703404 2.180483 0.479718 16 8 0 -2.847251 -0.000636 -0.768834 17 8 0 -2.000525 0.000554 1.573219 18 1 0 -0.702987 -2.180162 0.481783 19 1 0 -0.847372 -1.802984 -1.219951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820305 2.429783 1.403076 7 C 1.491645 2.456062 3.753839 4.279665 3.817966 8 C 2.456062 1.491645 2.556264 3.817966 4.279665 9 H 3.429346 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908642 3.414882 2.165422 13 H 2.163583 3.130970 4.379510 4.841587 4.290843 14 S 2.586664 2.586664 3.934709 4.921684 4.921684 15 H 2.165953 3.299612 4.495593 4.827842 4.150128 16 O 3.685876 3.685875 5.018252 6.063151 6.063151 17 O 3.338450 3.338451 4.514707 5.434968 5.434967 18 H 3.299612 2.165953 2.812828 4.150128 4.827841 19 H 3.130971 2.163583 3.002315 4.290843 4.841588 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753839 2.679434 0.000000 9 H 3.908642 4.614401 2.811343 0.000000 10 H 3.415774 5.368579 4.707935 2.486753 0.000000 11 H 2.158828 4.707936 5.368579 4.312630 2.484473 12 H 1.088350 2.811343 4.614401 4.996969 4.312630 13 H 3.002316 1.109034 3.299754 5.233971 5.916258 14 S 3.934708 1.781499 1.781499 4.447399 5.941534 15 H 2.812828 1.108528 3.593452 5.407402 5.897410 16 O 5.018253 2.648447 2.648447 5.431108 7.075523 17 O 4.514706 2.639240 2.639241 4.967744 6.397660 18 H 4.495592 3.593452 1.108528 2.729466 4.893417 19 H 4.379511 3.299754 1.109034 3.063027 5.103573 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103573 3.063029 0.000000 14 S 5.941533 4.447399 2.432798 0.000000 15 H 4.893417 2.729465 1.749002 2.433371 0.000000 16 O 7.075523 5.431108 2.729740 1.446202 3.303368 17 O 6.397658 4.967741 3.519135 1.445509 2.762310 18 H 5.897409 5.407401 4.333313 2.433371 4.360645 19 H 5.916259 5.233973 3.604649 2.432798 4.333313 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 3.303368 2.762311 0.000000 19 H 2.729740 3.519135 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158998 0.6860631 0.6099190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5421657865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000196 0.000000 0.000372 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998482258496E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 0.000079816 0.000007318 0.000382198 2 6 0.000079815 -0.000006937 0.000382210 3 6 0.000103734 0.000024693 -0.000091607 4 6 0.000122480 -0.000010297 -0.000607100 5 6 0.000122481 0.000009746 -0.000607127 6 6 0.000103739 -0.000024759 -0.000091609 7 6 0.000079651 0.000053593 0.000723730 8 6 0.000079661 -0.000052888 0.000723766 9 1 0.000008313 0.000002159 -0.000008235 10 1 0.000001755 0.000003482 -0.000086605 11 1 0.000001755 -0.000003565 -0.000086605 12 1 0.000008314 -0.000002165 -0.000008238 13 1 0.000013799 0.000038606 0.000100488 14 16 -0.000259044 0.000000025 0.000107958 15 1 0.000014018 -0.000043685 0.000083774 16 8 0.000720125 -0.000000326 -0.000857096 17 8 -0.001308227 -0.000000257 -0.000244155 18 1 0.000014008 0.000043764 0.000083732 19 1 0.000013807 -0.000038508 0.000100520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308227 RMS 0.000306022 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 = 0.013415540 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.36196 # 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 0.727997 0.710359 -0.209996 2 6 0 0.728133 -0.710418 -0.209324 3 6 0 1.930166 -1.409945 -0.147363 4 6 0 3.136620 -0.697412 -0.074962 5 6 0 3.136487 0.697940 -0.075621 6 6 0 1.929897 1.410173 -0.148695 7 6 0 -0.623911 1.340302 -0.226343 8 6 0 -0.623655 -1.340635 -0.225074 9 1 0 1.936301 -2.498282 -0.145273 10 1 0 4.078299 -1.241875 -0.014011 11 1 0 4.078061 1.242641 -0.015184 12 1 0 1.935824 2.498513 -0.147634 13 1 0 -0.845749 1.811187 -1.205731 14 16 0 -1.734027 -0.000093 0.153324 15 1 0 -0.700812 2.175257 0.498913 16 8 0 -2.838873 -0.000641 -0.779943 17 8 0 -2.016821 0.000551 1.570942 18 1 0 -0.700396 -2.174918 0.500972 19 1 0 -0.845403 -1.812490 -1.204015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279813 3.817845 8 C 2.456373 1.491560 2.555944 3.817845 4.279812 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882544 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163328 3.135032 4.381956 4.840555 4.286568 14 S 2.588108 2.588108 3.937564 4.925604 4.925604 15 H 2.165634 3.297060 4.493706 4.827779 4.151797 16 O 3.681429 3.681429 5.012986 6.057145 6.057146 17 O 3.348073 3.348073 4.529987 5.454733 5.454733 18 H 3.297060 2.165634 2.815205 4.151797 4.827778 19 H 3.135032 2.163328 2.997056 4.286569 4.840556 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754119 2.680938 0.000000 9 H 3.908462 4.614758 2.810675 0.000000 10 H 3.415718 5.368753 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368753 4.312604 2.484516 12 H 1.088356 2.810675 4.614758 4.996795 4.312604 13 H 2.997056 1.109119 3.308322 5.237929 5.915034 14 S 3.937563 1.781337 1.781337 4.449878 5.945852 15 H 2.815205 1.108629 3.590489 5.404749 5.897439 16 O 5.012987 2.647764 2.647764 5.426169 7.069270 17 O 4.529986 2.639197 2.639198 4.981640 6.419204 18 H 4.493705 3.590488 1.108629 2.733929 4.896090 19 H 4.381957 3.308323 1.109119 3.054362 5.097504 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097504 3.054363 0.000000 14 S 5.945852 4.449878 2.432448 0.000000 15 H 4.896090 2.733928 1.749104 2.432923 0.000000 16 O 7.069270 5.426169 2.727005 1.446261 3.307765 17 O 6.419204 4.981638 3.515640 1.445550 2.758709 18 H 5.897438 5.404748 4.338547 2.432923 4.350175 19 H 5.915035 5.237930 3.623677 2.432448 4.338548 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 3.307765 2.758709 0.000000 19 H 2.727005 3.515640 1.749104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169267 0.6852121 0.6090938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932139188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003778042 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=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-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 0.000075337 0.000007710 0.000361613 2 6 0.000075337 -0.000007351 0.000361623 3 6 0.000094459 0.000024162 -0.000087828 4 6 0.000107902 -0.000010160 -0.000575849 5 6 0.000107902 0.000009636 -0.000575872 6 6 0.000094465 -0.000024226 -0.000087826 7 6 0.000074674 0.000050027 0.000690511 8 6 0.000074683 -0.000049357 0.000690546 9 1 0.000007554 0.000002118 -0.000007883 10 1 0.000000240 0.000003459 -0.000082039 11 1 0.000000240 -0.000003537 -0.000082038 12 1 0.000007554 -0.000002124 -0.000007884 13 1 0.000013171 0.000035851 0.000097543 14 16 -0.000239320 0.000000026 0.000102701 15 1 0.000013378 -0.000043271 0.000078780 16 8 0.000701884 -0.000000305 -0.000804100 17 8 -0.001236006 -0.000000249 -0.000248309 18 1 0.000013369 0.000043346 0.000078738 19 1 0.000013177 -0.000035755 0.000097574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236006 RMS 0.000290568 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 = 0.014260890 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.60624 # 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 0.729047 0.710298 -0.203728 2 6 0 0.729183 -0.710351 -0.203056 3 6 0 1.931706 -1.409855 -0.148904 4 6 0 3.138644 -0.697433 -0.084944 5 6 0 3.138510 0.697952 -0.085604 6 6 0 1.931437 1.410083 -0.150237 7 6 0 -0.622457 1.341036 -0.214320 8 6 0 -0.622201 -1.341358 -0.213051 9 1 0 1.937795 -2.498199 -0.146921 10 1 0 4.080731 -1.241903 -0.030784 11 1 0 4.080494 1.242653 -0.031958 12 1 0 1.937318 2.498429 -0.149282 13 1 0 -0.843819 1.820712 -1.189634 14 16 0 -1.735287 -0.000093 0.153909 15 1 0 -0.698217 2.169891 0.518167 16 8 0 -2.830299 -0.000645 -0.790961 17 8 0 -2.033046 0.000548 1.568503 18 1 0 -0.697802 -2.169532 0.520221 19 1 0 -0.843471 -1.821998 -1.187910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819938 2.429657 1.402973 7 C 1.491478 2.456674 3.754389 4.279950 3.817722 8 C 2.456674 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158772 1.088362 2.165325 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414800 2.165325 13 H 2.163085 3.139100 4.384430 4.839566 4.282338 14 S 2.589498 2.589498 3.940300 4.929354 4.929354 15 H 2.165323 3.294453 4.491777 4.827710 4.153506 16 O 3.676850 3.676849 5.007474 6.050805 6.050805 17 O 3.357634 3.357634 4.545106 5.474253 5.474252 18 H 3.294453 2.165323 2.817650 4.153506 4.827710 19 H 3.139101 2.163086 2.991823 4.282338 4.839567 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754389 2.682394 0.000000 9 H 3.908288 4.615101 2.810024 0.000000 10 H 3.415665 5.368915 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368914 4.312580 2.484557 12 H 1.088362 2.810024 4.615101 4.996628 4.312580 13 H 2.991823 1.109201 3.316853 5.241909 5.913860 14 S 3.940299 1.781182 1.781182 4.452253 5.949980 15 H 2.817649 1.108728 3.587384 5.402033 5.897459 16 O 5.007475 2.647109 2.647109 5.421003 7.062643 17 O 4.545105 2.639153 2.639153 4.995397 6.440472 18 H 4.491776 3.587384 1.108728 2.738516 4.898824 19 H 4.384430 3.316853 1.109201 3.045710 5.091485 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091485 3.045710 0.000000 14 S 5.949980 4.452253 2.432109 0.000000 15 H 4.898824 2.738515 1.749203 2.432494 0.000000 16 O 7.062643 5.421004 2.724405 1.446316 3.312222 17 O 6.440471 4.995396 3.512062 1.445593 2.755181 18 H 5.897459 5.402032 4.343613 2.432494 4.339424 19 H 5.913861 5.241910 3.642711 2.432109 4.343614 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 3.312222 2.755181 0.000000 19 H 2.724404 3.512062 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178969 0.6843986 0.6083049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4463775140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151423347 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 0.000070987 0.000008088 0.000341600 2 6 0.000070988 -0.000007749 0.000341612 3 6 0.000085686 0.000023652 -0.000084023 4 6 0.000094267 -0.000010027 -0.000545271 5 6 0.000094267 0.000009530 -0.000545290 6 6 0.000085691 -0.000023715 -0.000084015 7 6 0.000069823 0.000046577 0.000657584 8 6 0.000069831 -0.000045939 0.000657619 9 1 0.000006838 0.000002077 -0.000007526 10 1 -0.000001170 0.000003437 -0.000077572 11 1 -0.000001170 -0.000003511 -0.000077570 12 1 0.000006838 -0.000002083 -0.000007527 13 1 0.000012575 0.000033113 0.000094569 14 16 -0.000220680 0.000000025 0.000097504 15 1 0.000012740 -0.000042799 0.000073821 16 8 0.000682577 -0.000000284 -0.000752561 17 8 -0.001165401 -0.000000240 -0.000251328 18 1 0.000012731 0.000042870 0.000073779 19 1 0.000012582 -0.000033021 0.000094598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165401 RMS 0.000275439 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 = 0.015176928 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.85052 # 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 0.730079 0.710238 -0.197482 2 6 0 0.730215 -0.710285 -0.196810 3 6 0 1.933173 -1.409769 -0.150457 4 6 0 3.140532 -0.697454 -0.094912 5 6 0 3.140399 0.697964 -0.095572 6 6 0 1.932903 1.409996 -0.151790 7 6 0 -0.621012 1.341746 -0.202249 8 6 0 -0.620755 -1.342056 -0.200979 9 1 0 1.939216 -2.498119 -0.148580 10 1 0 4.082979 -1.241931 -0.047519 11 1 0 4.082742 1.242665 -0.048693 12 1 0 1.938738 2.498347 -0.150942 13 1 0 -0.841925 1.830234 -1.173371 14 16 0 -1.736487 -0.000093 0.154492 15 1 0 -0.695620 2.164383 0.537475 16 8 0 -2.821529 -0.000649 -0.801888 17 8 0 -2.049197 0.000545 1.565902 18 1 0 -0.695206 -2.164006 0.539524 19 1 0 -0.841576 -1.831505 -1.171638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456965 3.754648 4.280079 3.817597 8 C 2.456965 1.491399 2.555325 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165279 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165279 13 H 2.162856 3.143173 4.386929 4.838621 4.278153 14 S 2.590831 2.590831 3.942916 4.932934 4.932934 15 H 2.165021 3.291792 4.489807 4.827638 4.155259 16 O 3.672136 3.672136 5.001717 6.044131 6.044132 17 O 3.367130 3.367130 4.560060 5.493523 5.493523 18 H 3.291792 2.165021 2.820164 4.155259 4.827637 19 H 3.143173 2.162856 2.986620 4.278154 4.838621 6 7 8 9 10 6 C 0.000000 7 C 2.555325 0.000000 8 C 3.754648 2.683802 0.000000 9 H 3.908121 4.615432 2.809391 0.000000 10 H 3.415613 5.369065 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369065 4.312557 2.484596 12 H 1.088368 2.809391 4.615432 4.996467 4.312557 13 H 2.986621 1.109280 3.325340 5.245911 5.912734 14 S 3.942916 1.781034 1.781034 4.454524 5.953920 15 H 2.820163 1.108823 3.584136 5.399255 5.897474 16 O 5.001717 2.646482 2.646482 5.415612 7.055642 17 O 4.560059 2.639108 2.639108 5.009013 6.461460 18 H 4.489806 3.584136 1.108823 2.743227 4.901622 19 H 4.386930 3.325340 1.109280 3.037075 5.085517 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085517 3.037076 0.000000 14 S 5.953920 4.454523 2.431781 0.000000 15 H 4.901622 2.743227 1.749301 2.432085 0.000000 16 O 7.055642 5.415612 2.721941 1.446367 3.316737 17 O 6.461459 5.009012 3.508402 1.445637 2.751731 18 H 5.897473 5.399254 4.348504 2.432085 4.328389 19 H 5.912735 5.245912 3.661740 2.431781 4.348504 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.316737 2.751732 0.000000 19 H 2.721941 3.508402 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188120 0.6836224 0.6075521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016548071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291314184 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000066780 0.000008458 0.000322129 2 6 0.000066781 -0.000008138 0.000322141 3 6 0.000077393 0.000023163 -0.000080184 4 6 0.000081549 -0.000009891 -0.000515340 5 6 0.000081548 0.000009420 -0.000515357 6 6 0.000077398 -0.000023224 -0.000080173 7 6 0.000065095 0.000043244 0.000624950 8 6 0.000065102 -0.000042639 0.000624985 9 1 0.000006163 0.000002038 -0.000007167 10 1 -0.000002477 0.000003416 -0.000073208 11 1 -0.000002477 -0.000003486 -0.000073205 12 1 0.000006163 -0.000002044 -0.000007167 13 1 0.000012009 0.000030397 0.000091566 14 16 -0.000203137 0.000000024 0.000092379 15 1 0.000012105 -0.000042269 0.000068900 16 8 0.000662277 -0.000000264 -0.000702429 17 8 -0.001096383 -0.000000232 -0.000253272 18 1 0.000012097 0.000042335 0.000068860 19 1 0.000012014 -0.000030308 0.000091593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096383 RMS 0.000260624 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 = 0.016176194 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.09481 # 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 0.731093 0.710181 -0.191258 2 6 0 0.731228 -0.710222 -0.190587 3 6 0 1.934566 -1.409687 -0.152023 4 6 0 3.142288 -0.697474 -0.104866 5 6 0 3.142154 0.697975 -0.105525 6 6 0 1.934297 1.409912 -0.153356 7 6 0 -0.619576 1.342431 -0.190131 8 6 0 -0.619319 -1.342729 -0.188860 9 1 0 1.940564 -2.498042 -0.150249 10 1 0 4.085044 -1.241957 -0.064214 11 1 0 4.084807 1.242676 -0.065389 12 1 0 1.940086 2.498269 -0.152611 13 1 0 -0.840067 1.839749 -1.156943 14 16 0 -1.737629 -0.000093 0.155074 15 1 0 -0.693023 2.158733 0.556830 16 8 0 -2.812565 -0.000653 -0.812720 17 8 0 -2.065271 0.000542 1.563139 18 1 0 -0.692610 -2.158338 0.558873 19 1 0 -0.839716 -1.841004 -1.155201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754896 4.280198 3.817472 8 C 2.457246 1.491323 2.555029 3.817472 4.280198 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.162640 3.147248 4.389452 4.837718 4.274016 14 S 2.592108 2.592108 3.945413 4.936344 4.936344 15 H 2.164727 3.289077 4.487797 4.827563 4.157056 16 O 3.667289 3.667289 4.995713 6.037126 6.037126 17 O 3.376558 3.376558 4.574847 5.512543 5.512542 18 H 3.289077 2.164727 2.822748 4.157055 4.827563 19 H 3.147248 2.162640 2.981450 4.274016 4.837719 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685160 0.000000 9 H 3.907960 4.615749 2.808779 0.000000 10 H 3.415563 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808779 4.615749 4.996312 4.312534 13 H 2.981450 1.109354 3.333778 5.249931 5.911657 14 S 3.945413 1.780893 1.780893 4.456689 5.957671 15 H 2.822748 1.108916 3.580743 5.396415 5.897484 16 O 4.995714 2.645883 2.645883 5.409996 7.048270 17 O 4.574846 2.639063 2.639063 5.022482 6.482164 18 H 4.487796 3.580743 1.108916 2.748064 4.904485 19 H 4.389453 3.333779 1.109354 3.028462 5.079603 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079604 3.028463 0.000000 14 S 5.957671 4.456689 2.431465 0.000000 15 H 4.904485 2.748064 1.749397 2.431695 0.000000 16 O 7.048270 5.409996 2.719617 1.446414 3.321306 17 O 6.482164 5.022481 3.504661 1.445682 2.748365 18 H 5.897483 5.396414 4.353213 2.431695 4.317071 19 H 5.911658 5.249931 3.680753 2.431465 4.353213 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 3.321306 2.748365 0.000000 19 H 2.719617 3.504661 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196734 0.6828836 0.6068355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590449391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423597930 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000062717 0.000008818 0.000303178 2 6 0.000062718 -0.000008518 0.000303190 3 6 0.000069574 0.000022697 -0.000076317 4 6 0.000069716 -0.000009754 -0.000486036 5 6 0.000069715 0.000009308 -0.000486051 6 6 0.000069578 -0.000022756 -0.000076303 7 6 0.000060485 0.000040036 0.000592611 8 6 0.000060492 -0.000039463 0.000592643 9 1 0.000005528 0.000002001 -0.000006808 10 1 -0.000003684 0.000003396 -0.000068943 11 1 -0.000003684 -0.000003462 -0.000068940 12 1 0.000005529 -0.000002006 -0.000006807 13 1 0.000011471 0.000027703 0.000088534 14 16 -0.000186657 0.000000023 0.000087330 15 1 0.000011474 -0.000041681 0.000064021 16 8 0.000641019 -0.000000244 -0.000653682 17 8 -0.001028930 -0.000000224 -0.000254160 18 1 0.000011466 0.000041743 0.000063982 19 1 0.000011476 -0.000027617 0.000088559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028930 RMS 0.000246113 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 = 0.017270806 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.33909 # 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 0.732087 0.710127 -0.185055 2 6 0 0.732223 -0.710162 -0.184384 3 6 0 1.935886 -1.409608 -0.153599 4 6 0 3.143909 -0.697494 -0.114805 5 6 0 3.143776 0.697986 -0.115464 6 6 0 1.935617 1.409832 -0.154932 7 6 0 -0.618149 1.343089 -0.177968 8 6 0 -0.617892 -1.343375 -0.176697 9 1 0 1.941839 -2.497969 -0.151927 10 1 0 4.086927 -1.241982 -0.080872 11 1 0 4.086689 1.242686 -0.082047 12 1 0 1.941361 2.498195 -0.154289 13 1 0 -0.838243 1.849251 -1.140352 14 16 0 -1.738712 -0.000092 0.155654 15 1 0 -0.690427 2.152942 0.576225 16 8 0 -2.803409 -0.000657 -0.823455 17 8 0 -2.081264 0.000539 1.560212 18 1 0 -0.690015 -2.152528 0.578262 19 1 0 -0.837890 -1.850490 -1.138602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 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 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280309 3.817347 8 C 2.457516 1.491251 2.554741 3.817347 4.280309 9 H 3.428771 2.158814 1.088378 2.165193 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 3.907807 3.414690 2.165193 13 H 2.162437 3.151323 4.391997 4.836858 4.269928 14 S 2.593327 2.593327 3.947790 4.939585 4.939585 15 H 2.164442 3.286308 4.485747 4.827488 4.158899 16 O 3.662308 3.662308 4.989466 6.029789 6.029789 17 O 3.385915 3.385915 4.589462 5.531308 5.531307 18 H 3.286308 2.164442 2.825404 4.158899 4.827488 19 H 3.151323 2.162437 2.976314 4.269928 4.836859 6 7 8 9 10 6 C 0.000000 7 C 2.554741 0.000000 8 C 3.755134 2.686465 0.000000 9 H 3.907807 4.616052 2.808188 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808188 4.616052 4.996164 4.312513 13 H 2.976314 1.109426 3.342163 5.253966 5.910628 14 S 3.947789 1.780759 1.780759 4.458749 5.961233 15 H 2.825404 1.109005 3.577204 5.393514 5.897491 16 O 4.989466 2.645311 2.645311 5.404155 7.040529 17 O 4.589461 2.639018 2.639018 5.035803 6.502584 18 H 4.485747 3.577204 1.109005 2.753028 4.907416 19 H 4.391998 3.342163 1.109426 3.019876 5.073746 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073746 3.019876 0.000000 14 S 5.961233 4.458749 2.431162 0.000000 15 H 4.907416 2.753027 1.749490 2.431325 0.000000 16 O 7.040529 5.404155 2.717437 1.446456 3.325927 17 O 6.502583 5.035803 3.500841 1.445727 2.745086 18 H 5.897490 5.393514 4.357733 2.431325 4.305470 19 H 5.910628 5.253967 3.699742 2.431162 4.357734 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 3.325927 2.745086 0.000000 19 H 2.717436 3.500841 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204827 0.6821820 0.6061549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185470241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548416669 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 0.000058807 0.000009191 0.000284722 2 6 0.000058808 -0.000008909 0.000284737 3 6 0.000062199 0.000022253 -0.000072430 4 6 0.000058751 -0.000009598 -0.000457338 5 6 0.000058750 0.000009177 -0.000457345 6 6 0.000062202 -0.000022310 -0.000072409 7 6 0.000055989 0.000036949 0.000560561 8 6 0.000055996 -0.000036407 0.000560594 9 1 0.000004933 0.000001966 -0.000006450 10 1 -0.000004796 0.000003377 -0.000064777 11 1 -0.000004796 -0.000003439 -0.000064772 12 1 0.000004933 -0.000001971 -0.000006446 13 1 0.000010959 0.000025036 0.000085473 14 16 -0.000171206 0.000000023 0.000082355 15 1 0.000010847 -0.000041034 0.000059185 16 8 0.000618836 -0.000000229 -0.000606287 17 8 -0.000963017 -0.000000212 -0.000254017 18 1 0.000010840 0.000041092 0.000059148 19 1 0.000010963 -0.000024955 0.000085497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963017 RMS 0.000231894 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 = 0.018482059 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.58338 # 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 0.733062 0.710075 -0.178872 2 6 0 0.733198 -0.710104 -0.178200 3 6 0 1.937132 -1.409533 -0.155186 4 6 0 3.145397 -0.697514 -0.124730 5 6 0 3.145264 0.697996 -0.125389 6 6 0 1.936862 1.409755 -0.156519 7 6 0 -0.616732 1.343720 -0.165762 8 6 0 -0.616475 -1.343994 -0.164490 9 1 0 1.943040 -2.497899 -0.153614 10 1 0 4.088628 -1.242007 -0.097493 11 1 0 4.088390 1.242695 -0.098667 12 1 0 1.942563 2.498124 -0.155975 13 1 0 -0.836453 1.858735 -1.123602 14 16 0 -1.739736 -0.000092 0.156231 15 1 0 -0.687833 2.147010 0.595654 16 8 0 -2.794062 -0.000662 -0.834093 17 8 0 -2.097174 0.000537 1.557123 18 1 0 -0.687423 -2.146576 0.597686 19 1 0 -0.836098 -1.859958 -1.121842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491182 2.457775 3.755360 4.280412 3.817224 8 C 2.457775 1.491182 2.554464 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157389 11 H 3.398285 3.882919 3.415468 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162248 3.155396 4.394562 4.836040 4.265889 14 S 2.594487 2.594487 3.950045 4.942657 4.942657 15 H 2.164167 3.283485 4.483659 4.827413 4.160790 16 O 3.657194 3.657193 4.982973 6.022123 6.022123 17 O 3.395197 3.395197 4.603903 5.549816 5.549815 18 H 3.283485 2.164167 2.828133 4.160790 4.827413 19 H 3.155396 2.162248 2.971214 4.265889 4.836041 6 7 8 9 10 6 C 0.000000 7 C 2.554464 0.000000 8 C 3.755360 2.687715 0.000000 9 H 3.907660 4.616342 2.807620 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807620 4.616342 4.996023 4.312492 13 H 2.971214 1.109493 3.350487 5.258015 5.909646 14 S 3.950045 1.780632 1.780632 4.460704 5.964608 15 H 2.828133 1.109091 3.573516 5.390554 5.897496 16 O 4.982973 2.644767 2.644767 5.398090 7.032420 17 O 4.603902 2.638974 2.638975 5.048973 6.522715 18 H 4.483658 3.573516 1.109091 2.758118 4.910415 19 H 4.394563 3.350487 1.109493 3.011319 5.067946 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067946 3.011320 0.000000 14 S 5.964608 4.460704 2.430870 0.000000 15 H 4.910416 2.758117 1.749580 2.430975 0.000000 16 O 7.032420 5.398090 2.715401 1.446494 3.330595 17 O 6.522715 5.048972 3.496942 1.445774 2.741899 18 H 5.897496 5.390553 4.362059 2.430975 4.293586 19 H 5.909647 5.258015 3.718693 2.430870 4.362059 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.330595 2.741899 0.000000 19 H 2.715401 3.496942 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212411 0.6815175 0.6055102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801603762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665906971 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=7.92D-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 0.000055017 0.000009497 0.000266745 2 6 0.000055019 -0.000009235 0.000266753 3 6 0.000055332 0.000021834 -0.000068513 4 6 0.000048589 -0.000009495 -0.000429216 5 6 0.000048587 0.000009099 -0.000429240 6 6 0.000055337 -0.000021888 -0.000068503 7 6 0.000051617 0.000034007 0.000528798 8 6 0.000051624 -0.000033498 0.000528827 9 1 0.000004377 0.000001932 -0.000006086 10 1 -0.000005816 0.000003358 -0.000060698 11 1 -0.000005815 -0.000003417 -0.000060699 12 1 0.000004378 -0.000001937 -0.000006090 13 1 0.000010471 0.000022399 0.000082382 14 16 -0.000156755 0.000000022 0.000077466 15 1 0.000010226 -0.000040329 0.000054400 16 8 0.000595739 -0.000000203 -0.000560248 17 8 -0.000898617 -0.000000212 -0.000252837 18 1 0.000010216 0.000040380 0.000054357 19 1 0.000010476 -0.000022315 0.000082401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898617 RMS 0.000217958 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 = 0.019809238 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.82766 # 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 0.734018 0.710025 -0.172707 2 6 0 0.734153 -0.710048 -0.172036 3 6 0 1.938303 -1.409461 -0.156781 4 6 0 3.146752 -0.697533 -0.134640 5 6 0 3.146618 0.698006 -0.135300 6 6 0 1.938033 1.409683 -0.158115 7 6 0 -0.615324 1.344323 -0.153515 8 6 0 -0.615067 -1.344585 -0.152243 9 1 0 1.944167 -2.497832 -0.155307 10 1 0 4.090148 -1.242030 -0.114077 11 1 0 4.089910 1.242703 -0.115252 12 1 0 1.943690 2.498056 -0.157670 13 1 0 -0.834696 1.868196 -1.106694 14 16 0 -1.740701 -0.000092 0.156805 15 1 0 -0.685244 2.140936 0.615111 16 8 0 -2.784525 -0.000666 -0.844630 17 8 0 -2.112999 0.000533 1.553871 18 1 0 -0.684835 -2.140484 0.617137 19 1 0 -0.834339 -1.869402 -1.104926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437782 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 2.437782 2.819144 2.429384 1.402741 7 C 1.491116 2.458022 3.755576 4.280508 3.817102 8 C 2.458022 1.491116 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.162071 3.159465 4.397146 4.835264 4.261903 14 S 2.595588 2.595588 3.952180 4.945559 4.945559 15 H 2.163901 3.280609 4.481532 4.827341 4.162731 16 O 3.651945 3.651945 4.976237 6.014129 6.014129 17 O 3.404402 3.404402 4.618166 5.568064 5.568064 18 H 3.280609 2.163901 2.830935 4.162731 4.827341 19 H 3.159465 2.162071 2.966153 4.261903 4.835264 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688908 0.000000 9 H 3.907521 4.616618 2.807075 0.000000 10 H 3.415423 5.369566 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369566 4.312473 2.484733 12 H 1.088388 2.807075 4.616618 4.995889 4.312473 13 H 2.966153 1.109557 3.358746 5.262074 5.908712 14 S 3.952180 1.780512 1.780512 4.462553 5.967795 15 H 2.830935 1.109174 3.569680 5.387534 5.897503 16 O 4.976237 2.644251 2.644251 5.391803 7.023946 17 O 4.618166 2.638933 2.638933 5.061987 6.542556 18 H 4.481532 3.569680 1.109174 2.763335 4.913487 19 H 4.397146 3.358746 1.109557 3.002798 5.062207 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062207 3.002798 0.000000 14 S 5.967795 4.462552 2.430592 0.000000 15 H 4.913487 2.763335 1.749667 2.430645 0.000000 16 O 7.023946 5.391803 2.713513 1.446527 3.335308 17 O 6.542556 5.061987 3.492968 1.445821 2.738809 18 H 5.897503 5.387533 4.366184 2.430645 4.281420 19 H 5.908712 5.262074 3.737598 2.430592 4.366184 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.335308 2.738809 0.000000 19 H 2.713513 3.492968 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219501 0.6808900 0.6049013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438830909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000153 0.000000 0.000408 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776199620 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000051376 0.000009802 0.000249209 2 6 0.000051376 -0.000009553 0.000249230 3 6 0.000048905 0.000021432 -0.000064597 4 6 0.000039235 -0.000009379 -0.000401672 5 6 0.000039234 0.000009007 -0.000401670 6 6 0.000048907 -0.000021484 -0.000064574 7 6 0.000047358 0.000031203 0.000497318 8 6 0.000047364 -0.000030722 0.000497345 9 1 0.000003858 0.000001900 -0.000005734 10 1 -0.000006746 0.000003341 -0.000056717 11 1 -0.000006747 -0.000003397 -0.000056708 12 1 0.000003858 -0.000001905 -0.000005727 13 1 0.000010009 0.000019786 0.000079258 14 16 -0.000143266 0.000000020 0.000072651 15 1 0.000009606 -0.000039562 0.000049655 16 8 0.000571762 -0.000000189 -0.000515511 17 8 -0.000835700 -0.000000196 -0.000250656 18 1 0.000009600 0.000039613 0.000049623 19 1 0.000010010 -0.000019716 0.000079278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835700 RMS 0.000204291 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 = 0.021282615 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.07194 # 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 0.734953 0.709978 -0.166560 2 6 0 0.735088 -0.709995 -0.165889 3 6 0 1.939399 -1.409394 -0.158385 4 6 0 3.147974 -0.697551 -0.144535 5 6 0 3.147840 0.698015 -0.145195 6 6 0 1.939129 1.409614 -0.159718 7 6 0 -0.613927 1.344896 -0.141230 8 6 0 -0.613670 -1.345147 -0.139957 9 1 0 1.945221 -2.497770 -0.157008 10 1 0 4.091487 -1.242052 -0.130627 11 1 0 4.091250 1.242710 -0.131801 12 1 0 1.944744 2.497992 -0.159370 13 1 0 -0.832970 1.877628 -1.089632 14 16 0 -1.741607 -0.000092 0.157377 15 1 0 -0.682660 2.134721 0.634589 16 8 0 -2.774799 -0.000670 -0.855066 17 8 0 -2.128734 0.000530 1.550455 18 1 0 -0.682252 -2.134250 0.636609 19 1 0 -0.832611 -1.878818 -1.087854 --------------------------------------------------------------------- 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 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755780 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398492 2.158763 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.161908 3.163527 4.399745 4.834528 4.257968 14 S 2.596629 2.596629 3.954193 4.948292 4.948292 15 H 2.163645 3.277680 4.479370 4.827272 4.164723 16 O 3.646562 3.646562 4.969258 6.005808 6.005808 17 O 3.413526 3.413526 4.632249 5.586050 5.586050 18 H 3.277680 2.163645 2.833811 4.164723 4.827272 19 H 3.163527 2.161908 2.961133 4.257968 4.834529 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755780 2.690043 0.000000 9 H 3.907389 4.616879 2.806556 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158763 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806556 4.616879 4.995762 4.312454 13 H 2.961133 1.109616 3.366935 5.266141 5.907823 14 S 3.954193 1.780399 1.780399 4.464295 5.970796 15 H 2.833811 1.109254 3.565693 5.384455 5.897512 16 O 4.969259 2.643762 2.643762 5.385293 7.015108 17 O 4.632248 2.638894 2.638894 5.074845 6.562104 18 H 4.479369 3.565692 1.109254 2.768680 4.916631 19 H 4.399746 3.366935 1.109616 2.994316 5.056530 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056531 2.994316 0.000000 14 S 5.970796 4.464295 2.430326 0.000000 15 H 4.916631 2.768680 1.749751 2.430335 0.000000 16 O 7.015108 5.385294 2.711775 1.446557 3.340062 17 O 6.562104 5.074844 3.488920 1.445868 2.735820 18 H 5.897511 5.384455 4.370102 2.430335 4.268972 19 H 5.907824 5.266141 3.756446 2.430326 4.370102 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.340062 2.735820 0.000000 19 H 2.711775 3.488920 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226108 0.6802993 0.6043281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097139457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879419428 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=1.60D-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 0.000047887 0.000010109 0.000232108 2 6 0.000047891 -0.000009884 0.000232109 3 6 0.000042891 0.000021058 -0.000060648 4 6 0.000030672 -0.000009251 -0.000374638 5 6 0.000030670 0.000008903 -0.000374671 6 6 0.000042897 -0.000021109 -0.000060642 7 6 0.000043208 0.000028529 0.000466109 8 6 0.000043214 -0.000028081 0.000466135 9 1 0.000003375 0.000001871 -0.000005370 10 1 -0.000007593 0.000003324 -0.000052807 11 1 -0.000007592 -0.000003375 -0.000052813 12 1 0.000003376 -0.000001875 -0.000005375 13 1 0.000009563 0.000017220 0.000076108 14 16 -0.000130724 0.000000023 0.000067915 15 1 0.000008997 -0.000038741 0.000044971 16 8 0.000546939 -0.000000169 -0.000472052 17 8 -0.000774228 -0.000000198 -0.000247489 18 1 0.000008987 0.000038780 0.000044926 19 1 0.000009569 -0.000017136 0.000076123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774228 RMS 0.000190882 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 = 0.022929489 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.31623 # 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 0.735867 0.709934 -0.160430 2 6 0 0.736002 -0.709945 -0.159758 3 6 0 1.940419 -1.409330 -0.159996 4 6 0 3.149063 -0.697569 -0.154416 5 6 0 3.148929 0.698024 -0.155077 6 6 0 1.940150 1.409549 -0.161330 7 6 0 -0.612541 1.345439 -0.128908 8 6 0 -0.612284 -1.345678 -0.127635 9 1 0 1.946201 -2.497710 -0.158714 10 1 0 4.092648 -1.242074 -0.147141 11 1 0 4.092410 1.242716 -0.148317 12 1 0 1.945724 2.497931 -0.161077 13 1 0 -0.831275 1.887027 -1.072417 14 16 0 -1.742454 -0.000092 0.157946 15 1 0 -0.680083 2.128367 0.654083 16 8 0 -2.764887 -0.000674 -0.865397 17 8 0 -2.144379 0.000527 1.546877 18 1 0 -0.679676 -2.127877 0.656096 19 1 0 -0.830914 -1.888199 -1.070632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553701 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167580 4.402359 4.833833 4.254088 14 S 2.597609 2.597609 3.956084 4.950857 4.950857 15 H 2.163399 3.274698 4.477171 4.827208 4.166768 16 O 3.641047 3.641047 4.962037 5.997163 5.997163 17 O 3.422567 3.422567 4.646147 5.603772 5.603772 18 H 3.274698 2.163399 2.836762 4.166768 4.827209 19 H 3.167580 2.161759 2.956156 4.254088 4.833833 6 7 8 9 10 6 C 0.000000 7 C 2.553701 0.000000 8 C 3.755972 2.691117 0.000000 9 H 3.907265 4.617125 2.806063 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806063 4.617125 4.995642 4.312437 13 H 2.956156 1.109672 3.375048 5.270213 5.906981 14 S 3.956084 1.780293 1.780293 4.465932 5.973610 15 H 2.836762 1.109330 3.561554 5.381319 5.897524 16 O 4.962037 2.643299 2.643299 5.378564 7.005908 17 O 4.646148 2.638858 2.638858 5.087541 6.581356 18 H 4.477171 3.561554 1.109330 2.774153 4.919849 19 H 4.402359 3.375048 1.109672 2.985878 5.050918 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050918 2.985878 0.000000 14 S 5.973610 4.465932 2.430074 0.000000 15 H 4.919849 2.774153 1.749831 2.430045 0.000000 16 O 7.005908 5.378564 2.710190 1.446582 3.344853 17 O 6.581357 5.087541 3.484799 1.445916 2.732937 18 H 5.897524 5.381320 4.373808 2.430045 4.256245 19 H 5.906980 5.270213 3.775226 2.430074 4.373808 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 3.344853 2.732937 0.000000 19 H 2.710189 3.484799 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232247 0.6797455 0.6037906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776527378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975685029 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=4.35D-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 0.000044506 0.000010340 0.000215391 2 6 0.000044506 -0.000010124 0.000215414 3 6 0.000037395 0.000020708 -0.000056717 4 6 0.000022818 -0.000009197 -0.000348152 5 6 0.000022819 0.000008872 -0.000348138 6 6 0.000037396 -0.000020753 -0.000056696 7 6 0.000039168 0.000026012 0.000435166 8 6 0.000039173 -0.000025589 0.000435191 9 1 0.000002929 0.000001842 -0.000005020 10 1 -0.000008354 0.000003308 -0.000048994 11 1 -0.000008356 -0.000003358 -0.000048983 12 1 0.000002929 -0.000001846 -0.000005013 13 1 0.000009143 0.000014671 0.000072924 14 16 -0.000119055 0.000000014 0.000063294 15 1 0.000008390 -0.000037854 0.000040323 16 8 0.000521238 -0.000000153 -0.000429877 17 8 -0.000714172 -0.000000177 -0.000243347 18 1 0.000008384 0.000037896 0.000040296 19 1 0.000009144 -0.000014611 0.000072938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714172 RMS 0.000177719 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 = 0.024780214 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.56051 # 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 0.736760 0.709892 -0.154315 2 6 0 0.736895 -0.709897 -0.153643 3 6 0 1.941364 -1.409270 -0.161615 4 6 0 3.150019 -0.697586 -0.164284 5 6 0 3.149886 0.698032 -0.164944 6 6 0 1.941095 1.409488 -0.162948 7 6 0 -0.611165 1.345951 -0.116552 8 6 0 -0.610908 -1.346178 -0.115278 9 1 0 1.947106 -2.497655 -0.160425 10 1 0 4.093629 -1.242095 -0.163623 11 1 0 4.093392 1.242722 -0.164798 12 1 0 1.946629 2.497874 -0.162788 13 1 0 -0.829609 1.896386 -1.055056 14 16 0 -1.743243 -0.000092 0.158512 15 1 0 -0.677515 2.121874 0.673584 16 8 0 -2.754790 -0.000678 -0.875622 17 8 0 -2.159929 0.000524 1.543135 18 1 0 -0.677109 -2.121365 0.675592 19 1 0 -0.829247 -1.897542 -1.053260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 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 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414544 10 H 3.883157 3.398675 2.158749 1.089445 2.157486 11 H 3.398675 3.883157 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.161623 3.171623 4.404985 4.833178 4.250263 14 S 2.598528 2.598529 3.957852 4.953252 4.953252 15 H 2.163165 3.271665 4.474937 4.827152 4.168867 16 O 3.635398 3.635398 4.954574 5.988194 5.988194 17 O 3.431522 3.431523 4.659860 5.621227 5.621226 18 H 3.271664 2.163164 2.839788 4.168867 4.827151 19 H 3.171623 2.161623 2.951225 4.250263 4.833178 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692129 0.000000 9 H 3.907148 4.617357 2.805597 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088400 2.805597 4.617357 4.995530 4.312421 13 H 2.951225 1.109723 3.383080 5.274287 5.906182 14 S 3.957852 1.780194 1.780194 4.467462 5.976238 15 H 2.839788 1.109402 3.557263 5.378127 5.897543 16 O 4.954575 2.642863 2.642863 5.371614 6.996350 17 O 4.659860 2.638827 2.638827 5.100074 6.600312 18 H 4.474937 3.557263 1.109402 2.779753 4.923143 19 H 4.404985 3.383080 1.109723 2.977487 5.045371 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045372 2.977487 0.000000 14 S 5.976237 4.467462 2.429835 0.000000 15 H 4.923143 2.779753 1.749907 2.429776 0.000000 16 O 6.996350 5.371614 2.708757 1.446604 3.349678 17 O 6.600311 5.100073 3.480609 1.445963 2.730164 18 H 5.897543 5.378127 4.377296 2.429776 4.243239 19 H 5.906183 5.274288 3.793928 2.429835 4.377296 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.349678 2.730164 0.000000 19 H 2.708758 3.480609 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237926 0.6792283 0.6032887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476958702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065108648 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=1.31D-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 0.000041282 0.000010575 0.000199077 2 6 0.000041286 -0.000010383 0.000199063 3 6 0.000032286 0.000020377 -0.000052770 4 6 0.000015715 -0.000009121 -0.000322104 5 6 0.000015714 0.000008820 -0.000322133 6 6 0.000032292 -0.000020422 -0.000052757 7 6 0.000035219 0.000023623 0.000404477 8 6 0.000035225 -0.000023236 0.000404503 9 1 0.000002516 0.000001817 -0.000004660 10 1 -0.000009040 0.000003295 -0.000045242 11 1 -0.000009038 -0.000003338 -0.000045246 12 1 0.000002517 -0.000001820 -0.000004667 13 1 0.000008739 0.000012181 0.000069710 14 16 -0.000108315 0.000000025 0.000058769 15 1 0.000007793 -0.000036915 0.000035745 16 8 0.000494756 -0.000000137 -0.000388879 17 8 -0.000655475 -0.000000184 -0.000238307 18 1 0.000007784 0.000036948 0.000035701 19 1 0.000008744 -0.000012104 0.000069721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655475 RMS 0.000164791 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 = 0.026888779 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.80480 # 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 0.737632 0.709854 -0.148214 2 6 0 0.737767 -0.709853 -0.147543 3 6 0 1.942233 -1.409214 -0.163238 4 6 0 3.150844 -0.697602 -0.174136 5 6 0 3.150711 0.698039 -0.174796 6 6 0 1.941964 1.409430 -0.164571 7 6 0 -0.609800 1.346432 -0.104163 8 6 0 -0.609543 -1.346646 -0.102889 9 1 0 1.947937 -2.497603 -0.162140 10 1 0 4.094432 -1.242115 -0.180072 11 1 0 4.094195 1.242726 -0.181248 12 1 0 1.947460 2.497821 -0.164504 13 1 0 -0.827973 1.905702 -1.037548 14 16 0 -1.743972 -0.000091 0.159074 15 1 0 -0.674956 2.115242 0.693089 16 8 0 -2.744510 -0.000681 -0.885740 17 8 0 -2.175382 0.000520 1.539231 18 1 0 -0.674552 -2.114715 0.695089 19 1 0 -0.827609 -1.906840 -1.035745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429212 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175654 4.407622 4.832562 4.246494 14 S 2.599386 2.599386 3.959498 4.955480 4.955480 15 H 2.162940 3.268579 4.472669 4.827102 4.171021 16 O 3.629616 3.629616 4.946871 5.978902 5.978902 17 O 3.440389 3.440389 4.673383 5.638412 5.638412 18 H 3.268579 2.162941 2.842890 4.171021 4.827103 19 H 3.175653 2.161500 2.946341 4.246494 4.832562 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756321 2.693078 0.000000 9 H 3.907039 4.617574 2.805159 0.000000 10 H 3.415267 5.369929 4.705769 2.486767 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805159 4.617574 4.995425 4.312406 13 H 2.946341 1.109771 3.391027 5.278362 5.905428 14 S 3.959498 1.780102 1.780102 4.468886 5.978680 15 H 2.842890 1.109471 3.552820 5.374879 5.897569 16 O 4.946871 2.642454 2.642454 5.364446 6.986433 17 O 4.673383 2.638800 2.638800 5.112441 6.618966 18 H 4.472669 3.552820 1.109471 2.785480 4.926515 19 H 4.407621 3.391027 1.109771 2.969148 5.039893 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039893 2.969148 0.000000 14 S 5.978680 4.468886 2.429610 0.000000 15 H 4.926515 2.785480 1.749979 2.429528 0.000000 16 O 6.986433 5.364445 2.707481 1.446621 3.354532 17 O 6.618966 5.112441 3.476351 1.446011 2.727505 18 H 5.897569 5.374880 4.380561 2.429528 4.229958 19 H 5.905428 5.278362 3.812542 2.429610 4.380561 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 3.354532 2.727505 0.000000 19 H 2.707481 3.476351 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243159 0.6787478 0.6028222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198432193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147795979 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=4.38D-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 0.000038202 0.000010797 0.000183078 2 6 0.000038201 -0.000010613 0.000183098 3 6 0.000027592 0.000020072 -0.000048843 4 6 0.000009325 -0.000009050 -0.000296555 5 6 0.000009323 0.000008770 -0.000296541 6 6 0.000027593 -0.000020111 -0.000048826 7 6 0.000031388 0.000021399 0.000374043 8 6 0.000031391 -0.000021037 0.000374063 9 1 0.000002138 0.000001791 -0.000004312 10 1 -0.000009644 0.000003281 -0.000041575 11 1 -0.000009645 -0.000003323 -0.000041565 12 1 0.000002138 -0.000001796 -0.000004303 13 1 0.000008357 0.000009708 0.000066460 14 16 -0.000098466 0.000000008 0.000054291 15 1 0.000007196 -0.000035911 0.000031203 16 8 0.000467478 -0.000000119 -0.000349058 17 8 -0.000598115 -0.000000160 -0.000232301 18 1 0.000007190 0.000035944 0.000031177 19 1 0.000008358 -0.000009651 0.000066468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598115 RMS 0.000152087 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 = 0.029302222 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.04908 # 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 0.738481 0.709818 -0.142127 2 6 0 0.738617 -0.709811 -0.141456 3 6 0 1.943026 -1.409163 -0.164866 4 6 0 3.151536 -0.697618 -0.183975 5 6 0 3.151403 0.698046 -0.184635 6 6 0 1.942757 1.409377 -0.166199 7 6 0 -0.608447 1.346879 -0.091744 8 6 0 -0.608189 -1.347081 -0.090469 9 1 0 1.948694 -2.497555 -0.163860 10 1 0 4.095057 -1.242133 -0.196490 11 1 0 4.094820 1.242729 -0.197665 12 1 0 1.948217 2.497771 -0.166222 13 1 0 -0.826364 1.914967 -1.019900 14 16 0 -1.744643 -0.000091 0.159633 15 1 0 -0.672409 2.108475 0.712588 16 8 0 -2.734047 -0.000685 -0.895749 17 8 0 -2.190736 0.000517 1.535163 18 1 0 -0.672006 -2.107928 0.714583 19 1 0 -0.825999 -1.916090 -1.018087 --------------------------------------------------------------------- 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 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161391 3.179669 4.410266 4.831984 4.242782 14 S 2.600181 2.600181 3.961021 4.957538 4.957538 15 H 2.162728 3.265443 4.470369 4.827063 4.173231 16 O 3.623702 3.623702 4.938929 5.969291 5.969291 17 O 3.449163 3.449163 4.686714 5.655325 5.655325 18 H 3.265443 2.162728 2.846067 4.173231 4.827063 19 H 3.179669 2.161391 2.941506 4.242782 4.831984 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693961 0.000000 9 H 3.906938 4.617775 2.804751 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804751 4.617775 4.995327 4.312392 13 H 2.941506 1.109814 3.398883 5.282434 5.904717 14 S 3.961021 1.780017 1.780017 4.470203 5.980936 15 H 2.846067 1.109536 3.548224 5.371578 5.897604 16 O 4.938929 2.642069 2.642070 5.357060 6.976161 17 O 4.686714 2.638780 2.638780 5.124639 6.637319 18 H 4.470369 3.548224 1.109536 2.791333 4.929964 19 H 4.410267 3.398883 1.109814 2.960866 5.034484 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034484 2.960866 0.000000 14 S 5.980936 4.470203 2.429400 0.000000 15 H 4.929964 2.791333 1.750047 2.429299 0.000000 16 O 6.976161 5.357060 2.706361 1.446634 3.359413 17 O 6.637319 5.124639 3.472028 1.446058 2.724964 18 H 5.897604 5.371578 4.383599 2.429299 4.216403 19 H 5.904717 5.282434 3.831057 2.429400 4.383599 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.359413 2.724964 0.000000 19 H 2.706361 3.472028 1.750047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247955 0.6783037 0.6023911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940929323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223845974 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=1.32D-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= 54 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 0.000035292 0.000011051 0.000167425 2 6 0.000035293 -0.000010888 0.000167421 3 6 0.000023240 0.000019788 -0.000044909 4 6 0.000003656 -0.000008929 -0.000271392 5 6 0.000003654 0.000008672 -0.000271423 6 6 0.000023245 -0.000019826 -0.000044891 7 6 0.000027641 0.000019307 0.000343841 8 6 0.000027645 -0.000018980 0.000343858 9 1 0.000001793 0.000001769 -0.000003952 10 1 -0.000010177 0.000003268 -0.000037964 11 1 -0.000010174 -0.000003305 -0.000037970 12 1 0.000001795 -0.000001773 -0.000003956 13 1 0.000007989 0.000007295 0.000063176 14 16 -0.000089453 0.000000024 0.000049886 15 1 0.000006610 -0.000034851 0.000026730 16 8 0.000439406 -0.000000106 -0.000310379 17 8 -0.000542048 -0.000000168 -0.000225375 18 1 0.000006603 0.000034876 0.000026690 19 1 0.000007991 -0.000007225 0.000063183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542048 RMS 0.000139595 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 = 0.032097176 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.29337 # 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 0.739310 0.709785 -0.136052 2 6 0 0.739445 -0.709772 -0.135381 3 6 0 1.943743 -1.409115 -0.166498 4 6 0 3.152097 -0.697633 -0.193799 5 6 0 3.151963 0.698051 -0.194459 6 6 0 1.943473 1.409328 -0.167831 7 6 0 -0.607104 1.347293 -0.079297 8 6 0 -0.606847 -1.347483 -0.078022 9 1 0 1.949376 -2.497511 -0.165580 10 1 0 4.095505 -1.242151 -0.212877 11 1 0 4.095268 1.242732 -0.214053 12 1 0 1.948899 2.497726 -0.167944 13 1 0 -0.824783 1.924180 -1.002113 14 16 0 -1.745256 -0.000091 0.160188 15 1 0 -0.669875 2.101571 0.732078 16 8 0 -2.723405 -0.000689 -0.905646 17 8 0 -2.205988 0.000513 1.530933 18 1 0 -0.669474 -2.101006 0.734066 19 1 0 -0.824415 -1.925284 -1.000293 --------------------------------------------------------------------- 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 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490794 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 H 2.161296 3.183667 4.412918 4.831443 4.239128 14 S 2.600913 2.600913 3.962421 4.959429 4.959429 15 H 2.162526 3.262257 4.468037 4.827034 4.175499 16 O 3.617656 3.617656 4.930747 5.959360 5.959360 17 O 3.457844 3.457844 4.699850 5.671964 5.671965 18 H 3.262257 2.162526 2.849321 4.175499 4.827034 19 H 3.183667 2.161296 2.936723 4.239128 4.831443 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694777 0.000000 9 H 3.906844 4.617960 2.804373 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804373 4.617960 4.995237 4.312379 13 H 2.936723 1.109852 3.406644 5.286501 5.904048 14 S 3.962421 1.779940 1.779940 4.471413 5.983008 15 H 2.849321 1.109597 3.543475 5.368223 5.897649 16 O 4.930747 2.641711 2.641711 5.349458 6.965536 17 O 4.699850 2.638766 2.638766 5.136666 6.655367 18 H 4.468037 3.543475 1.109597 2.797312 4.933493 19 H 4.412917 3.406643 1.109852 2.952644 5.029146 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029146 2.952644 0.000000 14 S 5.983008 4.471413 2.429204 0.000000 15 H 4.933493 2.797312 1.750110 2.429091 0.000000 16 O 6.965536 5.349458 2.705400 1.446644 3.364316 17 O 6.655367 5.136666 3.467642 1.446105 2.722546 18 H 5.897650 5.368224 4.386406 2.429091 4.202577 19 H 5.904048 5.286501 3.849464 2.429204 4.386406 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.364316 2.722546 0.000000 19 H 2.705400 3.467642 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252324 0.6778962 0.6019954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704421895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293350676 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 0.000032510 0.000011270 0.000152060 2 6 0.000032512 -0.000011118 0.000152077 3 6 0.000019314 0.000019527 -0.000040998 4 6 -0.000001351 -0.000008834 -0.000246678 5 6 -0.000001352 0.000008602 -0.000246668 6 6 0.000019315 -0.000019562 -0.000040981 7 6 0.000023990 0.000017376 0.000313854 8 6 0.000023993 -0.000017071 0.000313870 9 1 0.000001481 0.000001749 -0.000003603 10 1 -0.000010634 0.000003256 -0.000034425 11 1 -0.000010635 -0.000003291 -0.000034415 12 1 0.000001480 -0.000001752 -0.000003596 13 1 0.000007639 0.000004905 0.000059858 14 16 -0.000081316 0.000000003 0.000045617 15 1 0.000006027 -0.000033730 0.000022297 16 8 0.000410568 -0.000000087 -0.000272794 17 8 -0.000487202 -0.000000139 -0.000217610 18 1 0.000006021 0.000033754 0.000022272 19 1 0.000007639 -0.000004856 0.000059862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487202 RMS 0.000127308 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 = 0.035379025 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53765 # 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 0.740115 0.709755 -0.129988 2 6 0 0.740251 -0.709736 -0.129317 3 6 0 1.944383 -1.409072 -0.168133 4 6 0 3.152525 -0.697647 -0.203609 5 6 0 3.152392 0.698056 -0.204269 6 6 0 1.944113 1.409283 -0.169466 7 6 0 -0.605774 1.347673 -0.066824 8 6 0 -0.605517 -1.347852 -0.065549 9 1 0 1.949983 -2.497470 -0.167303 10 1 0 4.095776 -1.242168 -0.229236 11 1 0 4.095539 1.242733 -0.230411 12 1 0 1.949506 2.497684 -0.169666 13 1 0 -0.823228 1.933332 -0.984193 14 16 0 -1.745809 -0.000091 0.160739 15 1 0 -0.667357 2.094534 0.751550 16 8 0 -2.712583 -0.000692 -0.915431 17 8 0 -2.221135 0.000510 1.526541 18 1 0 -0.666956 -2.093950 0.753532 19 1 0 -0.822858 -1.934420 -0.982363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756754 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 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 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187647 4.415573 4.830939 4.235533 14 S 2.601581 2.601581 3.963698 4.961151 4.961151 15 H 2.162337 3.259021 4.465675 4.827018 4.177825 16 O 3.611480 3.611480 4.922329 5.949112 5.949112 17 O 3.466428 3.466428 4.712789 5.688328 5.688327 18 H 3.259021 2.162337 2.852650 4.177825 4.827018 19 H 3.187647 2.161215 2.931993 4.235533 4.830940 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695525 0.000000 9 H 3.906759 4.618130 2.804025 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 2.804025 4.618130 4.995155 4.312368 13 H 2.931993 1.109887 3.414304 5.290560 5.903420 14 S 3.963698 1.779869 1.779869 4.472516 5.984894 15 H 2.852650 1.109653 3.538572 5.364818 5.897708 16 O 4.922329 2.641376 2.641376 5.341641 6.954559 17 O 4.712789 2.638760 2.638760 5.148519 6.673108 18 H 4.465675 3.538572 1.109653 2.803416 4.937103 19 H 4.415573 3.414304 1.109887 2.944486 5.023881 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023881 2.944487 0.000000 14 S 5.984894 4.472516 2.429023 0.000000 15 H 4.937103 2.803415 1.750168 2.428904 0.000000 16 O 6.954559 5.341641 2.704597 1.446649 3.369236 17 O 6.673108 5.148519 3.463197 1.446150 2.720253 18 H 5.897708 5.364817 4.388976 2.428904 4.188484 19 H 5.903420 5.290560 3.867753 2.429023 4.388976 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 3.369237 2.720253 0.000000 19 H 2.704597 3.463197 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256276 0.6775250 0.6016351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488931023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356395158 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=1.54D-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=1.33D-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 0.000029867 0.000011470 0.000136979 2 6 0.000029869 -0.000011336 0.000136985 3 6 0.000015768 0.000019287 -0.000037088 4 6 -0.000005698 -0.000008744 -0.000222295 5 6 -0.000005699 0.000008531 -0.000222320 6 6 0.000015774 -0.000019319 -0.000037071 7 6 0.000020436 0.000015599 0.000284067 8 6 0.000020440 -0.000015329 0.000284081 9 1 0.000001200 0.000001730 -0.000003253 10 1 -0.000011024 0.000003245 -0.000030933 11 1 -0.000011022 -0.000003276 -0.000030936 12 1 0.000001202 -0.000001733 -0.000003256 13 1 0.000007300 0.000002578 0.000056502 14 16 -0.000073912 0.000000024 0.000041434 15 1 0.000005455 -0.000032553 0.000017933 16 8 0.000380881 -0.000000079 -0.000236360 17 8 -0.000433587 -0.000000151 -0.000208870 18 1 0.000005449 0.000032569 0.000017896 19 1 0.000007301 -0.000002515 0.000056505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433587 RMS 0.000115212 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 = 0.039268620 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.78194 # 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 0.740899 0.709728 -0.123934 2 6 0 0.741034 -0.709704 -0.123262 3 6 0 1.944946 -1.409032 -0.169769 4 6 0 3.152822 -0.697660 -0.213405 5 6 0 3.152689 0.698060 -0.214066 6 6 0 1.944676 1.409243 -0.171103 7 6 0 -0.604456 1.348019 -0.054328 8 6 0 -0.604198 -1.348185 -0.053052 9 1 0 1.950516 -2.497434 -0.169026 10 1 0 4.095871 -1.242184 -0.245565 11 1 0 4.095633 1.242734 -0.246741 12 1 0 1.950039 2.497646 -0.171390 13 1 0 -0.821698 1.942422 -0.966142 14 16 0 -1.746304 -0.000091 0.161286 15 1 0 -0.664854 2.087365 0.771000 16 8 0 -2.701586 -0.000696 -0.925101 17 8 0 -2.236175 0.000506 1.521987 18 1 0 -0.664455 -2.086762 0.772975 19 1 0 -0.821327 -1.943492 -0.964304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 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 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414445 2.164878 13 H 2.161147 3.191606 4.418232 4.830472 4.231998 14 S 2.602186 2.602186 3.964851 4.962705 4.962705 15 H 2.162159 3.255737 4.463283 4.827015 4.180210 16 O 3.605173 3.605173 4.913674 5.938549 5.938549 17 O 3.474913 3.474913 4.725527 5.704412 5.704412 18 H 3.255737 2.162159 2.856056 4.180210 4.827015 19 H 3.191606 2.161147 2.927319 4.231998 4.830471 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696204 0.000000 9 H 3.906681 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 H 2.927319 1.109917 3.421861 5.294609 5.902832 14 S 3.964851 1.779805 1.779805 4.473512 5.986596 15 H 2.856056 1.109706 3.533518 5.361361 5.897780 16 O 4.913674 2.641066 2.641066 5.333610 6.943232 17 O 4.725528 2.638762 2.638762 5.160195 6.690540 18 H 4.463283 3.533518 1.109706 2.809643 4.940793 19 H 4.418231 3.421861 1.109917 2.936398 5.018690 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018690 2.936397 0.000000 14 S 5.986596 4.473512 2.428857 0.000000 15 H 4.940793 2.809643 1.750221 2.428736 0.000000 16 O 6.943232 5.333610 2.703954 1.446651 3.374172 17 O 6.690540 5.160196 3.458695 1.446195 2.718090 18 H 5.897780 5.361362 4.391307 2.428736 4.174128 19 H 5.902832 5.294609 3.885914 2.428857 4.391307 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.374172 2.718090 0.000000 19 H 2.703954 3.458695 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259819 0.6771901 0.6013099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294427034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413057297 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=4.43D-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= 56 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 0.000027360 0.000011666 0.000122126 2 6 0.000027361 -0.000011544 0.000122139 3 6 0.000012604 0.000019074 -0.000033190 4 6 -0.000009400 -0.000008657 -0.000198296 5 6 -0.000009402 0.000008469 -0.000198286 6 6 0.000012605 -0.000019103 -0.000033172 7 6 0.000016975 0.000013981 0.000254469 8 6 0.000016977 -0.000013736 0.000254481 9 1 0.000000953 0.000001713 -0.000002906 10 1 -0.000011341 0.000003236 -0.000027506 11 1 -0.000011342 -0.000003265 -0.000027499 12 1 0.000000952 -0.000001715 -0.000002900 13 1 0.000006976 0.000000279 0.000053110 14 16 -0.000067277 0.000000000 0.000037319 15 1 0.000004889 -0.000031314 0.000013610 16 8 0.000350396 -0.000000058 -0.000200985 17 8 -0.000381144 -0.000000120 -0.000199213 18 1 0.000004883 0.000031329 0.000013588 19 1 0.000006975 -0.000000236 0.000053110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381144 RMS 0.000103302 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 = 0.043978733 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.02622 # 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 0.741660 0.709705 -0.117888 2 6 0 0.741795 -0.709674 -0.117216 3 6 0 1.945432 -1.408997 -0.171407 4 6 0 3.152988 -0.697672 -0.223188 5 6 0 3.152854 0.698063 -0.223848 6 6 0 1.945163 1.409206 -0.172740 7 6 0 -0.603149 1.348329 -0.041810 8 6 0 -0.602892 -1.348483 -0.040534 9 1 0 1.950974 -2.497401 -0.170750 10 1 0 4.095789 -1.242200 -0.261869 11 1 0 4.095552 1.242734 -0.263044 12 1 0 1.950497 2.497611 -0.173113 13 1 0 -0.820192 1.951442 -0.947966 14 16 0 -1.746741 -0.000090 0.161829 15 1 0 -0.662370 2.080067 0.790420 16 8 0 -2.690413 -0.000699 -0.934655 17 8 0 -2.251105 0.000503 1.517271 18 1 0 -0.661972 -2.079444 0.792389 19 1 0 -0.819819 -1.952495 -0.946119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 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 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195542 4.420890 4.830038 4.228523 14 S 2.602727 2.602727 3.965880 4.964091 4.964091 15 H 2.161993 3.252405 4.460864 4.827027 4.182656 16 O 3.598736 3.598736 4.904784 5.927671 5.927671 17 O 3.483296 3.483297 4.738064 5.720216 5.720216 18 H 3.252405 2.161993 2.859538 4.182656 4.827027 19 H 3.195542 2.161093 2.922701 4.228523 4.830039 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696812 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.922701 1.109942 3.429308 5.298644 5.902283 14 S 3.965880 1.779748 1.779748 4.474401 5.988114 15 H 2.859538 1.109755 3.528311 5.357857 5.897868 16 O 4.904784 2.640780 2.640780 5.325368 6.931558 17 O 4.738064 2.638774 2.638774 5.171693 6.707661 18 H 4.460864 3.528311 1.109755 2.815992 4.944566 19 H 4.420891 3.429308 1.109942 2.928381 5.013574 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013574 2.928381 0.000000 14 S 5.988114 4.474401 2.428706 0.000000 15 H 4.944566 2.815992 1.750269 2.428589 0.000000 16 O 6.931558 5.325368 2.703471 1.446649 3.379117 17 O 6.707661 5.171693 3.454138 1.446239 2.716059 18 H 5.897867 5.357856 4.393394 2.428589 4.159512 19 H 5.902284 5.298645 3.903937 2.428706 4.393394 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.379117 2.716059 0.000000 19 H 2.703471 3.454138 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262960 0.6768915 0.6010200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120904784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463407701 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.000024997 0.000011847 0.000107507 2 6 0.000024987 -0.000011740 0.000107513 3 6 0.000009804 0.000018884 -0.000029309 4 6 -0.000012463 -0.000008565 -0.000174582 5 6 -0.000012475 0.000008392 -0.000174596 6 6 0.000009809 -0.000018902 -0.000029290 7 6 0.000013603 0.000012519 0.000225034 8 6 0.000013602 -0.000012312 0.000225051 9 1 0.000000733 0.000001696 -0.000002561 10 1 -0.000011598 0.000003229 -0.000024108 11 1 -0.000011591 -0.000003252 -0.000024123 12 1 0.000000735 -0.000001701 -0.000002560 13 1 0.000006660 -0.000001954 0.000049679 14 16 -0.000061397 0.000000015 0.000033240 15 1 0.000004335 -0.000030017 0.000009356 16 8 0.000319109 -0.000000050 -0.000166647 17 8 -0.000329838 -0.000000130 -0.000188599 18 1 0.000004327 0.000030027 0.000009321 19 1 0.000006662 0.000002013 0.000049676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329838 RMS 0.000091576 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 = 0.049799930 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.27051 # 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 0.742398 0.709684 -0.111849 2 6 0 0.742533 -0.709648 -0.111178 3 6 0 1.945841 -1.408966 -0.173044 4 6 0 3.153022 -0.697684 -0.232957 5 6 0 3.152889 0.698066 -0.233617 6 6 0 1.945572 1.409174 -0.174378 7 6 0 -0.601856 1.348603 -0.029273 8 6 0 -0.601598 -1.348745 -0.027998 9 1 0 1.951357 -2.497373 -0.172472 10 1 0 4.095532 -1.242214 -0.278146 11 1 0 4.095294 1.242733 -0.279322 12 1 0 1.950880 2.497581 -0.174835 13 1 0 -0.818710 1.960389 -0.929667 14 16 0 -1.747119 -0.000090 0.162367 15 1 0 -0.659905 2.072640 0.809807 16 8 0 -2.679067 -0.000702 -0.944092 17 8 0 -2.265923 0.000499 1.512394 18 1 0 -0.659509 -2.072000 0.811767 19 1 0 -0.818336 -1.961424 -0.927813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199454 4.423548 4.829640 4.225109 14 S 2.603203 2.603203 3.966785 4.965310 4.965310 15 H 2.161840 3.249026 4.458418 4.827056 4.185162 16 O 3.592171 3.592171 4.895660 5.916482 5.916482 17 O 3.491576 3.491576 4.750395 5.735737 5.735737 18 H 3.249026 2.161840 2.863095 4.185163 4.827056 19 H 3.199454 2.161053 2.918143 4.225109 4.829639 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697348 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.918143 1.109963 3.436643 5.302665 5.901773 14 S 3.966785 1.779698 1.779698 4.475183 5.989448 15 H 2.863095 1.109799 3.522952 5.354305 5.897972 16 O 4.895660 2.640516 2.640516 5.316915 6.919539 17 O 4.750395 2.638796 2.638796 5.183009 6.724469 18 H 4.458418 3.522952 1.109799 2.822462 4.948421 19 H 4.423548 3.436643 1.109963 2.920441 5.008535 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008535 2.920441 0.000000 14 S 5.989448 4.475183 2.428572 0.000000 15 H 4.948421 2.822462 1.750311 2.428461 0.000000 16 O 6.919539 5.316915 2.703149 1.446644 3.384069 17 O 6.724469 5.183010 3.449530 1.446282 2.714165 18 H 5.897973 5.354305 4.395236 2.428461 4.144640 19 H 5.901772 5.302665 3.921814 2.428572 4.395236 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.384069 2.714165 0.000000 19 H 2.703149 3.449530 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265706 0.6766291 0.6007652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968348875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507509600 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000022749 0.000012007 0.000093076 2 6 0.000022753 -0.000011913 0.000093098 3 6 0.000007389 0.000018709 -0.000025454 4 6 -0.000014924 -0.000008485 -0.000151175 5 6 -0.000014924 0.000008342 -0.000151169 6 6 0.000007390 -0.000018733 -0.000025428 7 6 0.000010315 0.000011236 0.000195752 8 6 0.000010316 -0.000011047 0.000195758 9 1 0.000000545 0.000001685 -0.000002225 10 1 -0.000011781 0.000003221 -0.000020776 11 1 -0.000011783 -0.000003243 -0.000020766 12 1 0.000000544 -0.000001687 -0.000002223 13 1 0.000006355 -0.000004161 0.000046208 14 16 -0.000056244 -0.000000001 0.000029242 15 1 0.000003787 -0.000028662 0.000005142 16 8 0.000287000 -0.000000032 -0.000133323 17 8 -0.000279622 -0.000000101 -0.000177065 18 1 0.000003783 0.000028669 0.000005123 19 1 0.000006353 0.000004197 0.000046205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287000 RMS 0.000080037 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 = 0.057206030 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51480 # 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 0.743113 0.709666 -0.105817 2 6 0 0.743249 -0.709624 -0.105146 3 6 0 1.946173 -1.408939 -0.174681 4 6 0 3.152925 -0.697695 -0.242713 5 6 0 3.152792 0.698067 -0.243373 6 6 0 1.945904 1.409145 -0.176014 7 6 0 -0.600575 1.348841 -0.016720 8 6 0 -0.600317 -1.348971 -0.015443 9 1 0 1.951665 -2.497348 -0.174193 10 1 0 4.095098 -1.242227 -0.294400 11 1 0 4.094861 1.242731 -0.295575 12 1 0 1.951188 2.497555 -0.176555 13 1 0 -0.817251 1.969258 -0.911252 14 16 0 -1.747438 -0.000090 0.162901 15 1 0 -0.657462 2.065089 0.829150 16 8 0 -2.667549 -0.000706 -0.953409 17 8 0 -2.280627 0.000495 1.507356 18 1 0 -0.657067 -2.064429 0.831105 19 1 0 -0.816875 -1.970276 -0.909388 --------------------------------------------------------------------- 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 2.413629 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 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203339 4.426203 4.829273 4.221757 14 S 2.603615 2.603615 3.967566 4.966360 4.966360 15 H 2.161700 3.245602 4.455947 4.827102 4.187731 16 O 3.585479 3.585479 4.886304 5.904981 5.904981 17 O 3.499751 3.499751 4.762519 5.750973 5.750973 18 H 3.245602 2.161700 2.866728 4.187731 4.827102 19 H 3.203339 2.161026 2.913645 4.221757 4.829274 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697812 0.000000 9 H 3.906498 4.618647 2.802960 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 2.802960 4.618647 4.994903 4.312332 13 H 2.913645 1.109980 3.443861 5.306668 5.901298 14 S 3.967566 1.779656 1.779656 4.475857 5.990598 15 H 2.866728 1.109840 3.517444 5.350708 5.898096 16 O 4.886305 2.640274 2.640274 5.308252 6.907175 17 O 4.762519 2.638829 2.638829 5.194143 6.740961 18 H 4.455947 3.517443 1.109840 2.829051 4.952358 19 H 4.426203 3.443861 1.109980 2.912581 5.003573 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003573 2.912582 0.000000 14 S 5.990598 4.475857 2.428453 0.000000 15 H 4.952358 2.829050 1.750348 2.428353 0.000000 16 O 6.907176 5.308252 2.702987 1.446635 3.389023 17 O 6.740961 5.194143 3.444875 1.446323 2.712411 18 H 5.898096 5.350707 4.396828 2.428353 4.129518 19 H 5.901299 5.306668 3.939535 2.428453 4.396828 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.389023 2.712411 0.000000 19 H 2.702988 3.444875 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268063 0.6764028 0.6005455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836729664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545418747 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000020630 0.000012128 0.000078821 2 6 0.000020631 -0.000012053 0.000078827 3 6 0.000005350 0.000018564 -0.000021602 4 6 -0.000016780 -0.000008429 -0.000128002 5 6 -0.000016782 0.000008304 -0.000128022 6 6 0.000005357 -0.000018582 -0.000021596 7 6 0.000007099 0.000010098 0.000166598 8 6 0.000007103 -0.000009940 0.000166609 9 1 0.000000384 0.000001673 -0.000001886 10 1 -0.000011905 0.000003215 -0.000017464 11 1 -0.000011903 -0.000003233 -0.000017467 12 1 0.000000386 -0.000001675 -0.000001885 13 1 0.000006059 -0.000006299 0.000042696 14 16 -0.000051849 0.000000019 0.000025357 15 1 0.000003251 -0.000027252 0.000000997 16 8 0.000254085 -0.000000029 -0.000100956 17 8 -0.000230419 -0.000000110 -0.000164677 18 1 0.000003244 0.000027252 0.000000962 19 1 0.000006060 0.000006350 0.000042690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254085 RMS 0.000068706 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 42 Maximum DWI gradient std dev = 0.066959709 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75908 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 0.697343 0.732319 -0.667478 2 6 0 0.697624 -0.733117 -0.666889 3 6 0 1.846825 -1.414161 -0.077011 4 6 0 2.896262 -0.724652 0.426829 5 6 0 2.895895 0.725710 0.426358 6 6 0 1.846123 1.414347 -0.077987 7 6 0 -0.429542 1.421067 -1.024109 8 6 0 -0.428932 -1.422772 -1.022797 9 1 0 1.829083 -2.504045 -0.076939 10 1 0 3.764030 -1.230534 0.848985 11 1 0 3.763388 1.232311 0.848216 12 1 0 1.827816 2.504222 -0.078639 13 1 0 -1.142179 1.088097 -1.773147 14 16 0 -1.775545 0.000184 0.359197 15 1 0 -0.544333 2.475113 -0.799212 16 8 0 -3.084226 -0.000105 -0.202455 17 8 0 -1.377502 0.000826 1.724207 18 1 0 -0.543038 -2.476716 -0.797096 19 1 0 -1.142250 -1.090743 -1.771566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465436 0.000000 3 C 2.505461 1.460287 0.000000 4 C 2.855787 2.455667 1.352995 0.000000 5 C 2.455636 2.855829 2.435770 1.450362 0.000000 6 C 1.460260 2.505486 2.828509 2.435765 1.352999 7 C 1.368003 2.457361 3.757308 4.215484 3.694037 8 C 2.457471 1.367999 2.464478 3.694009 4.215507 9 H 3.479027 2.182757 1.090029 2.135157 3.438417 10 H 3.944239 3.456609 2.137023 1.089566 2.181551 11 H 3.456581 3.944282 3.396038 2.181555 1.089566 12 H 2.182737 3.479043 3.918430 3.438416 2.135163 13 H 2.175529 2.815227 4.251155 4.943174 4.612504 14 S 2.775835 2.776175 3.913083 4.728187 4.727922 15 H 2.143932 3.442776 4.622300 4.855859 4.049395 16 O 3.879814 3.880128 5.131330 6.056996 6.056736 17 O 3.249649 3.249948 3.955105 4.524884 4.524576 18 H 3.442855 2.143905 2.712746 4.049260 4.855783 19 H 2.815434 2.175625 3.451186 4.612650 4.943378 6 7 8 9 10 6 C 0.000000 7 C 2.464518 0.000000 8 C 3.757365 2.843840 0.000000 9 H 3.918430 4.626557 2.676272 0.000000 10 H 3.396033 5.303350 4.595809 2.494632 0.000000 11 H 2.137029 4.595856 5.303367 4.307877 2.462846 12 H 1.090029 2.676342 4.626622 5.008268 4.307879 13 H 3.451081 1.086177 2.715918 4.960747 6.026817 14 S 3.912476 2.396699 2.397515 4.410751 5.695740 15 H 2.712872 1.083867 3.905997 5.562985 5.916956 16 O 5.130742 3.121248 3.122103 5.515984 7.036909 17 O 3.954454 3.235576 3.236116 4.449797 5.358882 18 H 4.622292 3.906037 1.083862 2.479180 4.776337 19 H 4.251360 2.715849 1.086150 3.701082 5.564029 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.563895 3.701033 0.000000 14 S 5.695354 4.409776 2.476207 0.000000 15 H 4.776509 2.479348 1.797160 2.997177 0.000000 16 O 7.036517 5.514992 2.724482 1.424113 3.596370 17 O 5.358420 4.448743 3.670017 1.421862 3.630966 18 H 5.916860 5.562991 3.744267 2.998520 4.951829 19 H 6.027032 4.960954 2.178840 2.476153 3.744102 16 17 18 19 16 O 0.000000 17 O 2.573895 0.000000 18 H 3.597893 3.632012 0.000000 19 H 2.724494 3.669781 1.797100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899938 0.6992188 0.6531361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4164320518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= -0.014223 -0.000029 -0.026967 Rot= 0.999997 -0.000027 0.002400 -0.000002 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376908673422E-02 A.U. after 20 cycles NFock= 19 Conv=0.66D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.59D-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=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.30D-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=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189376 0.000112393 -0.000138450 2 6 0.000181051 -0.000139222 -0.000140263 3 6 -0.000024730 -0.000138535 0.000075287 4 6 0.000069941 0.000035093 0.000120240 5 6 0.000070690 -0.000035424 0.000119264 6 6 -0.000022257 0.000140459 0.000078316 7 6 0.001447869 0.001566405 -0.002369892 8 6 0.001464161 -0.001536729 -0.002354854 9 1 0.000013886 -0.000010698 0.000023927 10 1 0.000000931 0.000009698 0.000014623 11 1 0.000000638 -0.000009811 0.000014493 12 1 0.000014123 0.000010883 0.000024090 13 1 0.000082184 0.000107803 0.000235862 14 16 -0.003911979 -0.000014120 0.004253752 15 1 0.000258043 0.000149863 -0.000384484 16 8 -0.000428899 0.000000432 -0.000402804 17 8 0.000249694 0.000004736 0.000980992 18 1 0.000254047 -0.000147117 -0.000377923 19 1 0.000091229 -0.000106109 0.000227825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253752 RMS 0.000989704 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 = 0.000004418 at pt 19 Maximum DWI gradient std dev = 0.060286998 at pt 19 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.24422 # 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 0.696034 0.734463 -0.669068 2 6 0 0.696332 -0.735281 -0.668453 3 6 0 1.847818 -1.414708 -0.075972 4 6 0 2.896092 -0.725430 0.427289 5 6 0 2.895719 0.726484 0.426812 6 6 0 1.847114 1.414885 -0.076963 7 6 0 -0.418055 1.429393 -1.037180 8 6 0 -0.417479 -1.431011 -1.035821 9 1 0 1.829942 -2.504687 -0.075521 10 1 0 3.764270 -1.230183 0.849984 11 1 0 3.763616 1.231963 0.849218 12 1 0 1.828673 2.504854 -0.077236 13 1 0 -1.147628 1.087463 -1.764915 14 16 0 -1.784047 0.000147 0.368470 15 1 0 -0.527814 2.485962 -0.822520 16 8 0 -3.086242 -0.000105 -0.204165 17 8 0 -1.376513 0.000847 1.728688 18 1 0 -0.526742 -2.487434 -0.820216 19 1 0 -1.147479 -1.090000 -1.763523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469744 0.000000 3 C 2.509443 1.462387 0.000000 4 C 2.858940 2.457579 1.351759 0.000000 5 C 2.457566 2.858963 2.436307 1.451914 0.000000 6 C 1.462378 2.509457 2.829594 2.436303 1.351761 7 C 1.363682 2.462444 3.761251 4.215625 3.690319 8 C 2.462457 1.363661 2.460314 3.690296 4.215609 9 H 3.482835 2.183447 1.090125 2.134303 3.439285 10 H 3.947332 3.458732 2.136407 1.089578 2.182201 11 H 3.458721 3.947354 3.395751 2.182203 1.089578 12 H 2.183442 3.482845 3.919610 3.439283 2.134305 13 H 2.173610 2.815104 4.252774 4.944088 4.613310 14 S 2.786846 2.787175 3.922983 4.736415 4.736158 15 H 2.142218 3.449445 4.627763 4.857797 4.046872 16 O 3.880894 3.881226 5.134442 6.059138 6.058872 17 O 3.253134 3.253437 3.956881 4.525071 4.524754 18 H 3.449442 2.142191 2.709829 4.046815 4.857735 19 H 2.815144 2.173624 3.453269 4.613354 4.944151 6 7 8 9 10 6 C 0.000000 7 C 2.460329 0.000000 8 C 3.761238 2.860404 0.000000 9 H 3.919610 4.631982 2.669430 0.000000 10 H 3.395748 5.303449 4.591690 2.494503 0.000000 11 H 2.136410 4.591714 5.303428 4.307759 2.462147 12 H 1.090126 2.669437 4.631967 5.009542 4.307758 13 H 3.453240 1.085722 2.721655 4.962209 6.027929 14 S 3.922401 2.425806 2.426470 4.419530 5.703455 15 H 2.709860 1.083727 3.924328 5.569883 5.918529 16 O 5.133847 3.139523 3.140293 5.518909 7.039449 17 O 3.956217 3.257209 3.257679 4.451318 5.358657 18 H 4.627711 3.924337 1.083722 2.471604 4.773157 19 H 4.252825 2.721576 1.085698 3.703475 5.565550 11 12 13 14 15 11 H 0.000000 12 H 2.494509 0.000000 13 H 5.565509 3.703461 0.000000 14 S 5.703074 4.418593 2.477623 0.000000 15 H 4.773215 2.471605 1.796685 3.029168 0.000000 16 O 7.039046 5.517909 2.716057 1.422541 3.620559 17 O 5.358175 4.450239 3.665840 1.419957 3.661250 18 H 5.918454 5.569824 3.749379 3.030157 4.973397 19 H 6.027999 4.962259 2.177463 2.477708 3.749263 16 17 18 19 16 O 0.000000 17 O 2.580523 0.000000 18 H 3.621791 3.662044 0.000000 19 H 2.716298 3.665780 1.796654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745919 0.6971877 0.6516562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1081084002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000255 0.000002 -0.000270 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318233141559E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-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=3.07D-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= 39 RMS=5.16D-08 Max=6.18D-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=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054213 0.000359642 -0.000339017 2 6 -0.000053638 -0.000357843 -0.000335690 3 6 0.000141557 -0.000160136 0.000197378 4 6 0.000024028 -0.000084690 0.000164553 5 6 0.000023572 0.000084028 0.000164036 6 6 0.000141932 0.000159675 0.000195186 7 6 0.002756779 0.002282569 -0.003679680 8 6 0.002752049 -0.002278008 -0.003670025 9 1 0.000020744 -0.000013881 0.000035983 10 1 0.000002458 0.000010697 0.000024783 11 1 0.000002330 -0.000010702 0.000024820 12 1 0.000020868 0.000013876 0.000035812 13 1 0.000012073 0.000082617 0.000245809 14 16 -0.006244390 -0.000009917 0.006824300 15 1 0.000408258 0.000216279 -0.000587917 16 8 -0.000710896 -0.000000369 -0.000608752 17 8 0.000339356 0.000003501 0.001651687 18 1 0.000406952 -0.000217064 -0.000586715 19 1 0.000010180 -0.000080273 0.000243449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824300 RMS 0.001588600 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 = 0.000003099 at pt 14 Maximum DWI gradient std dev = 0.030274916 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # 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 0.695068 0.736283 -0.670574 2 6 0 0.695366 -0.737098 -0.669950 3 6 0 1.848736 -1.415155 -0.075082 4 6 0 2.895990 -0.726059 0.427827 5 6 0 2.895616 0.727110 0.427348 6 6 0 1.848036 1.415332 -0.076078 7 6 0 -0.406893 1.437300 -1.050404 8 6 0 -0.406337 -1.438905 -1.049018 9 1 0 1.830737 -2.505211 -0.074057 10 1 0 3.764406 -1.229868 0.851169 11 1 0 3.763750 1.231647 0.850405 12 1 0 1.829475 2.505380 -0.075779 13 1 0 -1.151687 1.087751 -1.758244 14 16 0 -1.792623 0.000136 0.377879 15 1 0 -0.510382 2.496591 -0.847088 16 8 0 -3.088259 -0.000106 -0.205802 17 8 0 -1.375665 0.000856 1.733376 18 1 0 -0.509344 -2.498060 -0.844757 19 1 0 -1.151531 -1.090257 -1.756857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512817 1.464204 0.000000 4 C 2.861640 2.459264 1.350744 0.000000 5 C 2.459254 2.861656 2.436738 1.453169 0.000000 6 C 1.464195 2.512825 2.830488 2.436736 1.350746 7 C 1.360153 2.467332 3.765052 4.215960 3.687098 8 C 2.467338 1.360137 2.456516 3.687083 4.215943 9 H 3.486095 2.184120 1.090205 2.133550 3.439953 10 H 3.949973 3.460583 2.135899 1.089583 2.182701 11 H 3.460573 3.949990 3.395492 2.182703 1.089582 12 H 2.184116 3.486102 3.920582 3.439951 2.133551 13 H 2.171879 2.815326 4.254423 4.944946 4.613842 14 S 2.798173 2.798490 3.932902 4.744781 4.744526 15 H 2.140783 3.455713 4.632839 4.859449 4.044265 16 O 3.882248 3.882577 5.137448 6.061330 6.061063 17 O 3.256956 3.257256 3.958834 4.525472 4.525152 18 H 3.455709 2.140763 2.706589 4.044225 4.859396 19 H 2.815349 2.171892 3.454784 4.613882 4.944995 6 7 8 9 10 6 C 0.000000 7 C 2.456522 0.000000 8 C 3.765034 2.876205 0.000000 9 H 3.920582 4.637201 2.663092 0.000000 10 H 3.395490 5.303726 4.587974 2.494317 0.000000 11 H 2.135900 4.587988 5.303704 4.307584 2.461516 12 H 1.090205 2.663087 4.637179 5.010591 4.307583 13 H 3.454754 1.085329 2.728101 4.963941 6.028961 14 S 3.932334 2.454725 2.455334 4.428290 5.711172 15 H 2.706605 1.083580 3.942047 5.576419 5.919831 16 O 5.136857 3.157406 3.158143 5.521724 7.041912 17 O 3.958170 3.278921 3.279363 4.452887 5.358479 18 H 4.632790 3.942060 1.083578 2.463739 4.769635 19 H 4.254456 2.728022 1.085314 3.705110 5.566663 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566621 3.705089 0.000000 14 S 5.710795 4.427374 2.481275 0.000000 15 H 4.769672 2.463722 1.796193 3.062184 0.000000 16 O 7.041506 5.520731 2.709949 1.421040 3.645572 17 O 5.357991 4.451809 3.663730 1.418177 3.692723 18 H 5.919765 5.576361 3.755675 3.063107 4.994651 19 H 6.029016 4.963972 2.178008 2.481341 3.755560 16 17 18 19 16 O 0.000000 17 O 2.587158 0.000000 18 H 3.646757 3.693488 0.000000 19 H 2.710188 3.663671 1.796174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593703 0.6950797 0.6501856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7962614323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238207664864E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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= 39 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=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080702 0.000412046 -0.000430550 2 6 -0.000080960 -0.000411149 -0.000428219 3 6 0.000207676 -0.000147250 0.000222295 4 6 0.000027589 -0.000104103 0.000217095 5 6 0.000027649 0.000103572 0.000216721 6 6 0.000208740 0.000147479 0.000220903 7 6 0.003403787 0.002600924 -0.004504268 8 6 0.003398313 -0.002597922 -0.004495423 9 1 0.000022833 -0.000012935 0.000043219 10 1 0.000000768 0.000010485 0.000036486 11 1 0.000000756 -0.000010533 0.000036521 12 1 0.000023021 0.000012979 0.000043075 13 1 0.000007601 0.000089864 0.000217918 14 16 -0.007666500 -0.000007228 0.008435544 15 1 0.000514776 0.000252884 -0.000739738 16 8 -0.000875089 -0.000000488 -0.000698254 17 8 0.000338072 0.000003313 0.002127908 18 1 0.000513975 -0.000252821 -0.000739072 19 1 0.000007695 -0.000089117 0.000217839 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435544 RMS 0.001946254 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 = 0.016386396 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73266 # 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 0.694437 0.737787 -0.672034 2 6 0 0.694734 -0.738600 -0.671403 3 6 0 1.849599 -1.415491 -0.074331 4 6 0 2.895966 -0.726548 0.428459 5 6 0 2.895593 0.727598 0.427980 6 6 0 1.848901 1.415669 -0.075330 7 6 0 -0.396046 1.444697 -1.063832 8 6 0 -0.395505 -1.446295 -1.062422 9 1 0 1.831472 -2.505608 -0.072580 10 1 0 3.764437 -1.229600 0.852584 11 1 0 3.763781 1.231377 0.851820 12 1 0 1.830216 2.505778 -0.074306 13 1 0 -1.154338 1.088761 -1.753306 14 16 0 -1.801263 0.000130 0.387432 15 1 0 -0.492179 2.506852 -0.872945 16 8 0 -3.090277 -0.000107 -0.207320 17 8 0 -1.375012 0.000863 1.738311 18 1 0 -0.491163 -2.508322 -0.870592 19 1 0 -1.154177 -1.091251 -1.751917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476387 0.000000 3 C 2.515601 1.465738 0.000000 4 C 2.863929 2.460745 1.349935 0.000000 5 C 2.460736 2.863942 2.437058 1.454146 0.000000 6 C 1.465731 2.515607 2.831160 2.437056 1.349936 7 C 1.357344 2.471960 3.768648 4.216466 3.684376 8 C 2.471961 1.357331 2.453113 3.684365 4.216448 9 H 3.488811 2.184738 1.090269 2.132895 3.440426 10 H 3.952210 3.462180 2.135493 1.089580 2.183071 11 H 3.462172 3.952223 3.395256 2.183073 1.089580 12 H 2.184735 3.488815 3.921317 3.440426 2.132896 13 H 2.170324 2.815818 4.256039 4.945747 4.614152 14 S 2.809826 2.810134 3.942841 4.753284 4.753032 15 H 2.139630 3.461551 4.637508 4.860870 4.041677 16 O 3.883878 3.884205 5.140366 6.063583 6.063316 17 O 3.261202 3.261498 3.961040 4.526156 4.525835 18 H 3.461545 2.139613 2.703235 4.041645 4.860821 19 H 2.815831 2.170333 3.455734 4.614186 4.945787 6 7 8 9 10 6 C 0.000000 7 C 2.453114 0.000000 8 C 3.768627 2.890992 0.000000 9 H 3.921317 4.642125 2.657321 0.000000 10 H 3.395254 5.304162 4.584683 2.494088 0.000000 11 H 2.135494 4.584691 5.304141 4.307365 2.460977 12 H 1.090269 2.657311 4.642100 5.011386 4.307364 13 H 3.455709 1.084929 2.734897 4.965822 6.029909 14 S 3.942284 2.483461 2.484024 4.437014 5.718882 15 H 2.703244 1.083445 3.958866 5.582535 5.920921 16 O 5.139778 3.174893 3.175603 5.524428 7.044299 17 O 3.960377 3.300763 3.301182 4.454577 5.358403 18 H 4.637461 3.958882 1.083443 2.455904 4.765983 19 H 4.256063 2.734822 1.084917 3.706033 5.567345 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567308 3.706014 0.000000 14 S 5.718508 4.436115 2.487246 0.000000 15 H 4.766009 2.455879 1.795682 3.096112 0.000000 16 O 7.043894 5.523441 2.706209 1.419608 3.671241 17 O 5.357912 4.453501 3.663825 1.416533 3.725324 18 H 5.920862 5.582479 3.762710 3.096984 5.015174 19 H 6.029955 4.965843 2.180012 2.487297 3.762602 16 17 18 19 16 O 0.000000 17 O 2.593765 0.000000 18 H 3.672391 3.726066 0.000000 19 H 2.706447 3.663765 1.795665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443603 0.6928852 0.6487314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4816351979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000342 0.000000 -0.000386 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146427140254E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-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= 40 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 -0.000048424 0.000397372 -0.000488340 2 6 -0.000048794 -0.000396457 -0.000486422 3 6 0.000240694 -0.000113846 0.000212413 4 6 0.000039692 -0.000096733 0.000264534 5 6 0.000039985 0.000096309 0.000264238 6 6 0.000241876 0.000114266 0.000211457 7 6 0.003698486 0.002620703 -0.004952765 8 6 0.003693677 -0.002619442 -0.004944317 9 1 0.000022519 -0.000010035 0.000046333 10 1 -0.000001779 0.000009235 0.000046680 11 1 -0.000001749 -0.000009295 0.000046702 12 1 0.000022709 0.000010095 0.000046226 13 1 0.000020921 0.000096696 0.000166449 14 16 -0.008398044 -0.000005269 0.009316101 15 1 0.000577320 0.000255007 -0.000832517 16 8 -0.000955334 -0.000000491 -0.000692500 17 8 0.000258616 0.000003197 0.002441057 18 1 0.000576703 -0.000255127 -0.000831870 19 1 0.000020925 -0.000096185 0.000166541 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316101 RMS 0.002128410 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011098109 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97691 # 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 0.694110 0.739024 -0.673511 2 6 0 0.694405 -0.739835 -0.672875 3 6 0 1.850427 -1.415719 -0.073698 4 6 0 2.896006 -0.726929 0.429193 5 6 0 2.895634 0.727978 0.428713 6 6 0 1.849733 1.415899 -0.074699 7 6 0 -0.385450 1.451508 -1.077467 8 6 0 -0.384921 -1.453104 -1.076034 9 1 0 1.832150 -2.505884 -0.071116 10 1 0 3.764369 -1.229380 0.854227 11 1 0 3.763714 1.231155 0.853464 12 1 0 1.830900 2.506056 -0.072845 13 1 0 -1.155727 1.090209 -1.750040 14 16 0 -1.809942 0.000125 0.397116 15 1 0 -0.473469 2.516528 -0.899806 16 8 0 -3.092290 -0.000108 -0.208678 17 8 0 -1.374613 0.000869 1.743498 18 1 0 -0.472470 -2.518004 -0.897431 19 1 0 -1.155564 -1.092689 -1.748646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517888 1.467044 0.000000 4 C 2.865890 2.462066 1.349284 0.000000 5 C 2.462058 2.865900 2.437275 1.454908 0.000000 6 C 1.467038 2.517893 2.831617 2.437275 1.349284 7 C 1.355088 2.476241 3.771961 4.217057 3.682063 8 C 2.476239 1.355078 2.450073 3.682054 4.217040 9 H 3.491052 2.185293 1.090321 2.132317 3.440740 10 H 3.954123 3.463578 2.135168 1.089570 2.183349 11 H 3.463570 3.954134 3.395032 2.183350 1.089570 12 H 2.185291 3.491055 3.921823 3.440739 2.132318 13 H 2.168903 2.816440 4.257553 4.946473 4.614293 14 S 2.821788 2.822087 3.952794 4.761889 4.761640 15 H 2.138684 3.466890 4.641714 4.862059 4.039150 16 O 3.885770 3.886095 5.143212 6.065875 6.065609 17 O 3.265948 3.266242 3.963560 4.527171 4.526849 18 H 3.466883 2.138670 2.699893 4.039123 4.862015 19 H 2.816448 2.168911 3.456267 4.614324 4.946506 6 7 8 9 10 6 C 0.000000 7 C 2.450072 0.000000 8 C 3.771940 2.904613 0.000000 9 H 3.921823 4.646660 2.652095 0.000000 10 H 3.395030 5.304677 4.581765 2.493831 0.000000 11 H 2.135168 4.581770 5.304657 4.307116 2.460535 12 H 1.090322 2.652083 4.646634 5.011940 4.307115 13 H 3.456245 1.084536 2.741691 4.967704 6.030758 14 S 3.952245 2.511988 2.512515 4.445690 5.726567 15 H 2.699899 1.083318 3.974529 5.588133 5.921801 16 O 5.142628 3.192017 3.192703 5.527020 7.046606 17 O 3.962898 3.322746 3.323145 4.456452 5.358493 18 H 4.641671 3.974546 1.083317 2.448310 4.762317 19 H 4.257572 2.741623 1.084526 3.706435 5.567708 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567675 3.706420 0.000000 14 S 5.726197 4.444804 2.495307 0.000000 15 H 4.762338 2.448284 1.795204 3.130567 0.000000 16 O 7.046201 5.526040 2.704601 1.418240 3.697207 17 O 5.358001 4.455376 3.665976 1.415011 3.758678 18 H 5.921747 5.588080 3.770011 3.131399 5.034533 19 H 6.030798 4.967720 2.182898 2.495345 3.769911 16 17 18 19 16 O 0.000000 17 O 2.600270 0.000000 18 H 3.698329 3.759400 0.000000 19 H 2.704837 3.665913 1.795190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295978 0.6906067 0.6473000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1660097588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495475277887E-03 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=2.97D-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 0.000017190 0.000350408 -0.000534005 2 6 0.000016781 -0.000349587 -0.000532415 3 6 0.000254479 -0.000074586 0.000186507 4 6 0.000052889 -0.000079024 0.000306548 5 6 0.000053264 0.000078705 0.000306304 6 6 0.000255595 0.000075050 0.000185843 7 6 0.003763822 0.002450979 -0.005139848 8 6 0.003759606 -0.002450910 -0.005132125 9 1 0.000021039 -0.000006544 0.000046354 10 1 -0.000004555 0.000007549 0.000055106 11 1 -0.000004508 -0.000007606 0.000055117 12 1 0.000021211 0.000006605 0.000046279 13 1 0.000042341 0.000097595 0.000107332 14 16 -0.008638693 -0.000003807 0.009673658 15 1 0.000602069 0.000234475 -0.000876000 16 8 -0.000978765 -0.000000426 -0.000618384 17 8 0.000122359 0.000003106 0.002631606 18 1 0.000601547 -0.000234714 -0.000875370 19 1 0.000042329 -0.000097269 0.000107492 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673658 RMS 0.002189349 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008587208 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22116 # 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 0.694080 0.740037 -0.675071 2 6 0 0.694375 -0.740846 -0.674431 3 6 0 1.851240 -1.415850 -0.073166 4 6 0 2.896096 -0.727226 0.430038 5 6 0 2.895725 0.728274 0.429558 6 6 0 1.850549 1.416031 -0.074169 7 6 0 -0.375059 1.457672 -1.091317 8 6 0 -0.374540 -1.459269 -1.089865 9 1 0 1.832779 -2.506052 -0.069682 10 1 0 3.764205 -1.229206 0.856108 11 1 0 3.763552 1.230980 0.855345 12 1 0 1.831534 2.506226 -0.071413 13 1 0 -1.155956 1.091826 -1.748393 14 16 0 -1.818637 0.000122 0.406919 15 1 0 -0.454528 2.525441 -0.927397 16 8 0 -3.094301 -0.000109 -0.209830 17 8 0 -1.374534 0.000875 1.748946 18 1 0 -0.453544 -2.526926 -0.925001 19 1 0 -1.155792 -1.094300 -1.746993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480883 0.000000 3 C 2.519753 1.468157 0.000000 4 C 2.867578 2.463253 1.348755 0.000000 5 C 2.463246 2.867586 2.437406 1.455501 0.000000 6 C 1.468152 2.519756 2.831881 2.437406 1.348756 7 C 1.353262 2.480114 3.774939 4.217672 3.680096 8 C 2.480111 1.353254 2.447378 3.680089 4.217656 9 H 3.492882 2.185781 1.090364 2.131803 3.440925 10 H 3.955767 3.464809 2.134906 1.089556 2.183560 11 H 3.464803 3.955776 3.394816 2.183561 1.089556 12 H 2.185779 3.492884 3.922126 3.440924 2.131803 13 H 2.167582 2.817056 4.258879 4.947084 4.614299 14 S 2.834065 2.834357 3.962758 4.770563 4.770317 15 H 2.137905 3.471685 4.645433 4.863040 4.036747 16 O 3.887942 3.888265 5.146005 6.068194 6.067929 17 O 3.271297 3.271588 3.966462 4.528568 4.528245 18 H 3.471678 2.137892 2.696691 4.036723 4.862999 19 H 2.817062 2.167588 3.456491 4.614326 4.947114 6 7 8 9 10 6 C 0.000000 7 C 2.447377 0.000000 8 C 3.774918 2.916941 0.000000 9 H 3.922126 4.650741 2.647412 0.000000 10 H 3.394816 5.305213 4.579187 2.493558 0.000000 11 H 2.134906 4.579190 5.305195 4.306851 2.460186 12 H 1.090365 2.647399 4.650716 5.012279 4.306851 13 H 3.456473 1.084156 2.748155 4.969440 6.031467 14 S 3.962218 2.540291 2.540787 4.454312 5.734208 15 H 2.696696 1.083196 3.988822 5.593154 5.922497 16 O 5.145424 3.208804 3.209471 5.529513 7.048830 17 O 3.965800 3.344892 3.345274 4.458582 5.358815 18 H 4.645392 3.988840 1.083196 2.441163 4.758764 19 H 4.258895 2.748094 1.084147 3.706477 5.567828 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567798 3.706466 0.000000 14 S 5.733841 4.453438 2.505261 0.000000 15 H 4.758782 2.441139 1.794794 3.165190 0.000000 16 O 7.048427 5.528537 2.704936 1.416932 3.723130 17 O 5.358322 4.457506 3.670059 1.413600 3.792447 18 H 5.922448 5.593104 3.777131 3.165985 5.052367 19 H 6.031504 4.969454 2.186127 2.505286 3.777040 16 17 18 19 16 O 0.000000 17 O 2.606607 0.000000 18 H 3.724227 3.793151 0.000000 19 H 2.705169 3.669993 1.794781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150992 0.6882438 0.6458949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8504982726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478867780942E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=6.09D-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= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099611 0.000293738 -0.000580133 2 6 0.000099202 -0.000293064 -0.000578805 3 6 0.000258483 -0.000038461 0.000155077 4 6 0.000062620 -0.000059955 0.000343152 5 6 0.000062996 0.000059742 0.000342946 6 6 0.000259469 0.000038902 0.000154607 7 6 0.003683321 0.002168330 -0.005143415 8 6 0.003679642 -0.002169118 -0.005136600 9 1 0.000019094 -0.000003286 0.000044309 10 1 -0.000007313 0.000005809 0.000061967 11 1 -0.000007263 -0.000005855 0.000061971 12 1 0.000019241 0.000003344 0.000044257 13 1 0.000065080 0.000090622 0.000048634 14 16 -0.008534078 -0.000002705 0.009659884 15 1 0.000596458 0.000200268 -0.000879972 16 8 -0.000965323 -0.000000322 -0.000497996 17 8 -0.000052284 0.000003024 0.002730687 18 1 0.000595993 -0.000200591 -0.000879376 19 1 0.000065050 -0.000090421 0.000048806 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659884 RMS 0.002167608 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= -0.0001847648 Current lowest Hessian eigenvalue = 0.0000547273 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 = 0.007307898 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46542 # 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 0.694361 0.740862 -0.676784 2 6 0 0.694655 -0.741670 -0.676140 3 6 0 1.852054 -1.415900 -0.072723 4 6 0 2.896221 -0.727458 0.431007 5 6 0 2.895851 0.728505 0.430526 6 6 0 1.851365 1.416082 -0.073727 7 6 0 -0.364842 1.463135 -1.105390 8 6 0 -0.364333 -1.464735 -1.103921 9 1 0 1.833368 -2.506130 -0.068292 10 1 0 3.763942 -1.229074 0.858246 11 1 0 3.763291 1.230847 0.857483 12 1 0 1.832127 2.506306 -0.070024 13 1 0 -1.155105 1.093361 -1.748322 14 16 0 -1.827324 0.000119 0.416829 15 1 0 -0.435631 2.533445 -0.955450 16 8 0 -3.096312 -0.000109 -0.210731 17 8 0 -1.374842 0.000881 1.754672 18 1 0 -0.434659 -2.534941 -0.953034 19 1 0 -1.154942 -1.095833 -1.746916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521262 1.469106 0.000000 4 C 2.869033 2.464320 1.348326 0.000000 5 C 2.464314 2.869040 2.437467 1.455963 0.000000 6 C 1.469101 2.521265 2.831983 2.437467 1.348326 7 C 1.351774 2.483537 3.777548 4.218264 3.678429 8 C 2.483533 1.351767 2.445021 3.678423 4.218250 9 H 3.494360 2.186199 1.090399 2.131345 3.441011 10 H 3.957182 3.465895 2.134696 1.089538 2.183723 11 H 3.465890 3.957190 3.394611 2.183724 1.089538 12 H 2.186198 3.494362 3.922257 3.441011 2.131345 13 H 2.166328 2.817539 4.259933 4.947535 4.614190 14 S 2.846680 2.846965 3.972731 4.779273 4.779029 15 H 2.137262 3.475908 4.648659 4.863845 4.034539 16 O 3.890430 3.890751 5.148769 6.070528 6.070264 17 O 3.277369 3.277659 3.969823 4.530402 4.530079 18 H 3.475901 2.137251 2.693744 4.034517 4.863807 19 H 2.817544 2.166333 3.456499 4.614214 4.947564 6 7 8 9 10 6 C 0.000000 7 C 2.445019 0.000000 8 C 3.777529 2.927871 0.000000 9 H 3.922258 4.654328 2.643279 0.000000 10 H 3.394610 5.305725 4.576931 2.493283 0.000000 11 H 2.134696 4.576933 5.305709 4.306584 2.459922 12 H 1.090399 2.643267 4.654304 5.012436 4.306583 13 H 3.456484 1.083794 2.753984 4.970896 6.031993 14 S 3.972198 2.568350 2.568817 4.462880 5.741779 15 H 2.693749 1.083077 4.001571 5.597564 5.923044 16 O 5.148191 3.225279 3.225929 5.531923 7.050968 17 O 3.969162 3.367231 3.367598 4.461044 5.359428 18 H 4.648621 4.001588 1.083076 2.434655 4.755447 19 H 4.259949 2.753930 1.083786 3.706307 5.567768 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567742 3.706299 0.000000 14 S 5.741415 4.462016 2.516929 0.000000 15 H 4.755463 2.434634 1.794472 3.199640 0.000000 16 O 7.050566 5.530952 2.707054 1.415684 3.748696 17 O 5.358934 4.459969 3.675971 1.412291 3.826324 18 H 5.922999 5.597517 3.783663 3.200402 5.068387 19 H 6.032027 4.970911 2.189195 2.516943 3.783581 16 17 18 19 16 O 0.000000 17 O 2.612713 0.000000 18 H 3.749770 3.827011 0.000000 19 H 2.707285 3.675902 1.794461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008688 0.6857954 0.6445181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5357592070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142822759796E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 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 0.000190313 0.000238473 -0.000631845 2 6 0.000189917 -0.000237972 -0.000630732 3 6 0.000258021 -0.000010329 0.000122654 4 6 0.000066805 -0.000043207 0.000374912 5 6 0.000067140 0.000043095 0.000374737 6 6 0.000258850 0.000010716 0.000122297 7 6 0.003510572 0.001827531 -0.005018434 8 6 0.003507369 -0.001828925 -0.005012604 9 1 0.000017085 -0.000000703 0.000040988 10 1 -0.000010013 0.000004258 0.000067636 11 1 -0.000009967 -0.000004289 0.000067636 12 1 0.000017205 0.000000752 0.000040950 13 1 0.000085804 0.000076553 -0.000005315 14 16 -0.008191116 -0.000001883 0.009385808 15 1 0.000567934 0.000159661 -0.000853819 16 8 -0.000929634 -0.000000192 -0.000349224 17 8 -0.000249555 0.000002946 0.002762791 18 1 0.000567511 -0.000160041 -0.000853276 19 1 0.000085761 -0.000076442 -0.000005160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385808 RMS 0.002090596 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 = 0.006532018 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70967 # 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 0.694978 0.741529 -0.678722 2 6 0 0.695271 -0.742336 -0.678076 3 6 0 1.852885 -1.415889 -0.072363 4 6 0 2.896366 -0.727638 0.432116 5 6 0 2.895997 0.728686 0.431634 6 6 0 1.852199 1.416073 -0.073367 7 6 0 -0.354783 1.467853 -1.119688 8 6 0 -0.354283 -1.469457 -1.118203 9 1 0 1.833926 -2.506138 -0.066955 10 1 0 3.763570 -1.228979 0.860673 11 1 0 3.762920 1.230751 0.859910 12 1 0 1.832689 2.506316 -0.068688 13 1 0 -1.153236 1.094591 -1.749790 14 16 0 -1.835977 0.000118 0.426832 15 1 0 -0.417041 2.540432 -0.983704 16 8 0 -3.098330 -0.000110 -0.211337 17 8 0 -1.375609 0.000888 1.760697 18 1 0 -0.416082 -2.541942 -0.981270 19 1 0 -1.153073 -1.097062 -1.748379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522474 1.469909 0.000000 4 C 2.870283 2.465271 1.347977 0.000000 5 C 2.465266 2.870289 2.437478 1.456324 0.000000 6 C 1.469906 2.522476 2.831963 2.437478 1.347977 7 C 1.350554 2.486478 3.779770 4.218797 3.677028 8 C 2.486474 1.350548 2.442999 3.677024 4.218785 9 H 3.495541 2.186550 1.090427 2.130941 3.441028 10 H 3.958395 3.466847 2.134527 1.089516 2.183852 11 H 3.466842 3.958402 3.394418 2.183853 1.089516 12 H 2.186550 3.495542 3.922259 3.441028 2.130942 13 H 2.165118 2.817774 4.260638 4.947778 4.613977 14 S 2.859663 2.859943 3.982709 4.787977 4.787735 15 H 2.136739 3.479542 4.651407 4.864515 4.032596 16 O 3.893285 3.893604 5.151532 6.072867 6.072603 17 O 3.284303 3.284591 3.973731 4.532730 4.532407 18 H 3.479536 2.136729 2.691156 4.032576 4.864480 19 H 2.817778 2.165122 3.456366 4.613999 4.947805 6 7 8 9 10 6 C 0.000000 7 C 2.442998 0.000000 8 C 3.779752 2.937310 0.000000 9 H 3.922259 4.657392 2.639714 0.000000 10 H 3.394418 5.306182 4.574986 2.493021 0.000000 11 H 2.134527 4.574987 5.306168 4.306325 2.459730 12 H 1.090427 2.639705 4.657370 5.012454 4.306325 13 H 3.456354 1.083457 2.758907 4.971953 6.032286 14 S 3.982181 2.596133 2.596575 4.471390 5.749245 15 H 2.691161 1.082956 4.012635 5.601353 5.923487 16 O 5.150956 3.241461 3.242095 5.534273 7.053013 17 O 3.973070 3.389792 3.390145 4.463922 5.360389 18 H 4.651372 4.012651 1.082956 2.428949 4.752485 19 H 4.260653 2.758859 1.083450 3.706055 5.567578 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567555 3.706052 0.000000 14 S 5.748883 4.470535 2.530156 0.000000 15 H 4.752500 2.428931 1.794248 3.233603 0.000000 16 O 7.052612 5.533306 2.710830 1.414495 3.773621 17 O 5.359893 4.462846 3.683633 1.411075 3.860035 18 H 5.923446 5.601311 3.789246 3.234334 5.082374 19 H 6.032319 4.971968 2.191653 2.530159 3.789173 16 17 18 19 16 O 0.000000 17 O 2.618527 0.000000 18 H 3.774673 3.860706 0.000000 19 H 2.711057 3.683562 1.794238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8869035 0.6832597 0.6431700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2221199850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233282029654E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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= 38 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 0.000283739 0.000189461 -0.000689706 2 6 0.000283373 -0.000189163 -0.000688772 3 6 0.000256112 0.000008044 0.000090491 4 6 0.000064698 -0.000029965 0.000402555 5 6 0.000064978 0.000029951 0.000402404 6 6 0.000256785 -0.000007723 0.000090199 7 6 0.003281510 0.001467979 -0.004804314 8 6 0.003278719 -0.001469780 -0.004799469 9 1 0.000015277 0.000001058 0.000036889 10 1 -0.000012728 0.000003029 0.000072500 11 1 -0.000012691 -0.000003045 0.000072497 12 1 0.000015371 -0.000001015 0.000036859 13 1 0.000102879 0.000057316 -0.000052293 14 16 -0.007689023 -0.000001272 0.008933453 15 1 0.000523483 0.000118182 -0.000806000 16 8 -0.000882152 -0.000000054 -0.000186302 17 8 -0.000456257 0.000002865 0.002746705 18 1 0.000523098 -0.000118590 -0.000805528 19 1 0.000102829 -0.000057277 -0.000052167 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933453 RMS 0.001978078 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 = 0.006030364 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.95391 # 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 0.695967 0.742065 -0.680962 2 6 0 0.696258 -0.742871 -0.680313 3 6 0 1.853751 -1.415840 -0.072086 4 6 0 2.896513 -0.727780 0.433384 5 6 0 2.896145 0.728828 0.432901 6 6 0 1.853067 1.416024 -0.073092 7 6 0 -0.344877 1.471790 -1.134200 8 6 0 -0.344386 -1.473400 -1.132701 9 1 0 1.834468 -2.506098 -0.065684 10 1 0 3.763069 -1.228911 0.863435 11 1 0 3.762421 1.230683 0.862673 12 1 0 1.833234 2.506277 -0.067418 13 1 0 -1.150398 1.095319 -1.752761 14 16 0 -1.844561 0.000117 0.436908 15 1 0 -0.399008 2.546331 -1.011909 16 8 0 -3.100367 -0.000110 -0.211598 17 8 0 -1.376910 0.000894 1.767043 18 1 0 -0.398061 -2.547855 -1.009457 19 1 0 -1.150235 -1.097791 -1.751347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523439 1.470584 0.000000 4 C 2.871344 2.466105 1.347694 0.000000 5 C 2.466101 2.871350 2.437457 1.456608 0.000000 6 C 1.470581 2.523441 2.831864 2.437457 1.347694 7 C 1.349548 2.488915 3.781594 4.219247 3.675870 8 C 2.488912 1.349543 2.441316 3.675867 4.219237 9 H 3.496472 2.186838 1.090448 2.130592 3.441002 10 H 3.959423 3.467669 2.134394 1.089493 2.183955 11 H 3.467664 3.959429 3.394242 2.183956 1.089493 12 H 2.186838 3.496472 3.922173 3.441002 2.130593 13 H 2.163932 2.817663 4.260926 4.947768 4.613669 14 S 2.873047 2.873321 3.992683 4.796627 4.796387 15 H 2.136322 3.482587 4.653707 4.865094 4.030984 16 O 3.896572 3.896889 5.154322 6.075202 6.074939 17 O 3.292245 3.292532 3.978279 4.535610 4.535286 18 H 3.482581 2.136313 2.689011 4.030965 4.865063 19 H 2.817668 2.163936 3.456155 4.613690 4.947794 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781579 2.945190 0.000000 9 H 3.922173 4.659921 2.636739 0.000000 10 H 3.394242 5.306558 4.573349 2.492784 0.000000 11 H 2.134394 4.573350 5.306547 4.306087 2.459595 12 H 1.090448 2.636732 4.659902 5.012376 4.306087 13 H 3.456145 1.083149 2.762688 4.972510 6.032304 14 S 3.992160 2.623595 2.624014 4.479839 5.756557 15 H 2.689017 1.082831 4.021916 5.604534 5.923872 16 O 5.153748 3.257362 3.257982 5.536593 7.054956 17 O 3.977617 3.412600 3.412941 4.467308 5.361745 18 H 4.653675 4.021931 1.082831 2.424178 4.749984 19 H 4.260942 2.762647 1.083143 3.705839 5.567301 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567279 3.705839 0.000000 14 S 5.756198 4.478991 2.544795 0.000000 15 H 4.749997 2.424164 1.794125 3.266788 0.000000 16 O 7.054556 5.535628 2.716160 1.413368 3.797657 17 O 5.361248 4.466230 3.692979 1.409950 3.893343 18 H 5.923835 5.604495 3.793576 3.267490 5.094186 19 H 6.032336 4.972526 2.193110 2.544788 3.793512 16 17 18 19 16 O 0.000000 17 O 2.623991 0.000000 18 H 3.798689 3.893998 0.000000 19 H 2.716384 3.692907 1.794116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731952 0.6806357 0.6418507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9096843472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318077502243E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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= 40 RMS=5.41D-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 0.000375212 0.000148309 -0.000751441 2 6 0.000374877 -0.000148213 -0.000750662 3 6 0.000254489 0.000017074 0.000058173 4 6 0.000056349 -0.000020275 0.000426785 5 6 0.000056564 0.000020348 0.000426652 6 6 0.000255011 -0.000016829 0.000057905 7 6 0.003021327 0.001118073 -0.004530291 8 6 0.003018909 -0.001120131 -0.004526389 9 1 0.000013845 0.000002014 0.000032231 10 1 -0.000015556 0.000002160 0.000076863 11 1 -0.000015529 -0.000002159 0.000076860 12 1 0.000013914 -0.000001981 0.000032203 13 1 0.000115664 0.000035366 -0.000091139 14 16 -0.007087498 -0.000000840 0.008364702 15 1 0.000469368 0.000079738 -0.000743908 16 8 -0.000830086 0.000000091 -0.000020480 17 8 -0.000661487 0.000002788 0.002696500 18 1 0.000469019 -0.000080157 -0.000743512 19 1 0.000115609 -0.000035377 -0.000091050 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364702 RMS 0.001844573 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 = 0.005660219 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19815 # 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 0.697362 0.742489 -0.683578 2 6 0 0.697652 -0.743296 -0.682926 3 6 0 1.854670 -1.415772 -0.071906 4 6 0 2.896643 -0.727893 0.434833 5 6 0 2.896274 0.728941 0.434350 6 6 0 1.853987 1.415957 -0.072912 7 6 0 -0.335130 1.474928 -1.148899 8 6 0 -0.334646 -1.476545 -1.147389 9 1 0 1.835010 -2.506032 -0.064502 10 1 0 3.762414 -1.228863 0.866589 11 1 0 3.761766 1.230635 0.865826 12 1 0 1.833779 2.506212 -0.066238 13 1 0 -1.146641 1.095392 -1.757189 14 16 0 -1.853036 0.000116 0.447029 15 1 0 -0.381754 2.551110 -1.039819 16 8 0 -3.102434 -0.000109 -0.211469 17 8 0 -1.378821 0.000901 1.773737 18 1 0 -0.380819 -2.552649 -1.037351 19 1 0 -1.146480 -1.097866 -1.755773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524202 1.471142 0.000000 4 C 2.872230 2.466816 1.347467 0.000000 5 C 2.466812 2.872234 2.437423 1.456835 0.000000 6 C 1.471140 2.524204 2.831730 2.437423 1.347468 7 C 1.348714 2.490841 3.783026 4.219595 3.674935 8 C 2.490838 1.348710 2.439972 3.674933 4.219587 9 H 3.497197 2.187068 1.090462 2.130300 3.440957 10 H 3.960277 3.468362 2.134290 1.089470 2.184039 11 H 3.468359 3.960282 3.394087 2.184039 1.089470 12 H 2.187069 3.497198 3.922044 3.440958 2.130300 13 H 2.162760 2.817132 4.260750 4.947472 4.613274 14 S 2.886853 2.887122 4.002638 4.805163 4.804924 15 H 2.136003 3.485054 4.655599 4.865629 4.029757 16 O 3.900357 3.900673 5.157175 6.077524 6.077261 17 O 3.301346 3.301631 3.983569 4.539096 4.538771 18 H 3.485048 2.135994 2.687375 4.029741 4.865601 19 H 2.817138 2.162763 3.455919 4.613294 4.947498 6 7 8 9 10 6 C 0.000000 7 C 2.439971 0.000000 8 C 3.783013 2.951473 0.000000 9 H 3.922044 4.661917 2.634368 0.000000 10 H 3.394088 5.306840 4.572019 2.492584 0.000000 11 H 2.134290 4.572019 5.306831 4.305878 2.459499 12 H 1.090462 2.634363 4.661899 5.012244 4.305878 13 H 3.455911 1.082874 2.765149 4.972493 6.032014 14 S 4.002121 2.650678 2.651076 4.488221 5.763653 15 H 2.687381 1.082700 4.029366 5.607135 5.924248 16 O 5.156603 3.272992 3.273600 5.538917 7.056782 17 O 3.982907 3.435673 3.436004 4.471303 5.363537 18 H 4.655570 4.029380 1.082700 2.420435 4.748028 19 H 4.260767 2.765114 1.082868 3.705754 5.566973 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566953 3.705757 0.000000 14 S 5.763296 4.487378 2.560703 0.000000 15 H 4.748041 2.420426 1.794098 3.298933 0.000000 16 O 7.056383 5.537954 2.722957 1.412308 3.820600 17 O 5.363038 4.470222 3.703952 1.408913 3.926042 18 H 5.924216 5.607100 3.796426 3.299608 5.103759 19 H 6.032047 4.972510 2.193258 2.560688 3.796370 16 17 18 19 16 O 0.000000 17 O 2.629047 0.000000 18 H 3.821613 3.926683 0.000000 19 H 2.723178 3.703878 1.794090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597333 0.6779244 0.6405591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5984135814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396608438570E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=2.56D-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=5.03D-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= 40 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 0.000460260 0.000114936 -0.000813207 2 6 0.000459967 -0.000115043 -0.000812555 3 6 0.000254070 0.000018564 0.000024666 4 6 0.000042285 -0.000013707 0.000448125 5 6 0.000042438 0.000013858 0.000448004 6 6 0.000254459 -0.000018396 0.000024400 7 6 0.002748467 0.000798185 -0.004218679 8 6 0.002746383 -0.000800378 -0.004215644 9 1 0.000012926 0.000002317 0.000027026 10 1 -0.000018579 0.000001628 0.000080899 11 1 -0.000018564 -0.000001613 0.000080896 12 1 0.000012975 -0.000002290 0.000026996 13 1 0.000124041 0.000013135 -0.000121379 14 16 -0.006432488 -0.000000545 0.007727219 15 1 0.000411021 0.000046803 -0.000673879 16 8 -0.000777960 0.000000231 0.000139539 17 8 -0.000856399 0.000002714 0.002622461 18 1 0.000410712 -0.000047213 -0.000673561 19 1 0.000123986 -0.000013186 -0.000121326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727219 RMS 0.001700875 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 = 0.005331313 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.44238 # 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 0.699197 0.742822 -0.686637 2 6 0 0.699487 -0.743630 -0.685984 3 6 0 1.855660 -1.415706 -0.071841 4 6 0 2.896730 -0.727985 0.436489 5 6 0 2.896362 0.729033 0.436006 6 6 0 1.854979 1.415892 -0.072849 7 6 0 -0.325554 1.477270 -1.163744 8 6 0 -0.325077 -1.478895 -1.162225 9 1 0 1.835578 -2.505959 -0.063451 10 1 0 3.761569 -1.228826 0.870200 11 1 0 3.760922 1.230599 0.869436 12 1 0 1.834349 2.506140 -0.065188 13 1 0 -1.142028 1.094708 -1.763002 14 16 0 -1.861356 0.000115 0.457158 15 1 0 -0.365459 2.554781 -1.067205 16 8 0 -3.104544 -0.000108 -0.210906 17 8 0 -1.381416 0.000909 1.780799 18 1 0 -0.364535 -2.556336 -1.064723 19 1 0 -1.141869 -1.097187 -1.761584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524802 1.471596 0.000000 4 C 2.872949 2.467401 1.347289 0.000000 5 C 2.467397 2.872953 2.437391 1.457018 0.000000 6 C 1.471594 2.524803 2.831598 2.437392 1.347289 7 C 1.348021 2.492260 3.784080 4.219835 3.674207 8 C 2.492258 1.348017 2.438963 3.674206 4.219829 9 H 3.497756 2.187248 1.090470 2.130064 3.440914 10 H 3.960967 3.468929 2.134210 1.089446 2.184106 11 H 3.468926 3.960972 3.393959 2.184107 1.089447 12 H 2.187249 3.497757 3.921910 3.440915 2.130065 13 H 2.161596 2.816138 4.260087 4.946871 4.612803 14 S 2.901088 2.901352 4.012555 4.813516 4.813279 15 H 2.135772 3.486969 4.657133 4.866161 4.028954 16 O 3.904704 3.905019 5.160125 6.079821 6.079558 17 O 3.311741 3.312025 3.989704 4.543235 4.542909 18 H 3.486964 2.135764 2.686283 4.028940 4.866137 19 H 2.816144 2.161599 3.455701 4.612821 4.946897 6 7 8 9 10 6 C 0.000000 7 C 2.438963 0.000000 8 C 3.784069 2.956166 0.000000 9 H 3.921910 4.663395 2.632602 0.000000 10 H 3.393959 5.307020 4.570991 2.492431 0.000000 11 H 2.134210 4.570990 5.307014 4.305704 2.459426 12 H 1.090470 2.632599 4.663380 5.012099 4.305705 13 H 3.455695 1.082633 2.766185 4.971863 6.031403 14 S 4.012041 2.677312 2.677690 4.496528 5.770458 15 H 2.686290 1.082563 4.034998 5.609204 5.924659 16 O 5.159553 3.288364 3.288960 5.541285 7.058474 17 O 3.989040 3.459021 3.459344 4.476013 5.365793 18 H 4.657108 4.035010 1.082562 2.417764 4.746677 19 H 4.260104 2.766155 1.082628 3.705872 5.566625 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566607 3.705878 0.000000 14 S 5.770102 4.495691 2.577727 0.000000 15 H 4.746689 2.417759 1.794159 3.329821 0.000000 16 O 7.058074 5.540323 2.731134 1.411321 3.842303 17 O 5.365292 4.474929 3.716481 1.407966 3.957974 18 H 5.924630 5.609173 3.797659 3.330470 5.111118 19 H 6.031436 4.971881 2.191896 2.577702 3.797610 16 17 18 19 16 O 0.000000 17 O 2.633641 0.000000 18 H 3.843300 3.958603 0.000000 19 H 2.731351 3.716406 1.794151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8465046 0.6751293 0.6392940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2881911871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000430 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468704888323E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-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= 38 RMS=4.92D-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 0.000534741 0.000088585 -0.000870435 2 6 0.000534490 -0.000088873 -0.000869909 3 6 0.000255166 0.000014988 -0.000011007 4 6 0.000023425 -0.000009619 0.000466852 5 6 0.000023519 0.000009831 0.000466733 6 6 0.000255436 -0.000014895 -0.000011290 7 6 0.002476710 0.000522070 -0.003887186 8 6 0.002474941 -0.000524308 -0.003884912 9 1 0.000012629 0.000002152 0.000021183 10 1 -0.000021823 0.000001374 0.000084636 11 1 -0.000021815 -0.000001346 0.000084631 12 1 0.000012659 -0.000002135 0.000021149 13 1 0.000128263 -0.000007178 -0.000143084 14 16 -0.005759621 -0.000000370 0.007058413 15 1 0.000352918 0.000020595 -0.000601061 16 8 -0.000728541 0.000000371 0.000287001 17 8 -0.001033948 0.000002645 0.002532169 18 1 0.000352647 -0.000020988 -0.000600816 19 1 0.000128207 0.000007101 -0.000143066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058413 RMS 0.001555017 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 = 0.004994950 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68661 # 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 0.701494 0.743078 -0.690196 2 6 0 0.701783 -0.743888 -0.689541 3 6 0 1.856742 -1.415658 -0.071925 4 6 0 2.896750 -0.728061 0.438377 5 6 0 2.896383 0.729111 0.437893 6 6 0 1.856062 1.415844 -0.072934 7 6 0 -0.316162 1.478851 -1.178678 8 6 0 -0.315691 -1.480485 -1.177150 9 1 0 1.836207 -2.505895 -0.062589 10 1 0 3.760496 -1.228793 0.874333 11 1 0 3.759849 1.230568 0.873569 12 1 0 1.834978 2.506077 -0.064328 13 1 0 -1.136635 1.093234 -1.770093 14 16 0 -1.869467 0.000115 0.467251 15 1 0 -0.350249 2.557403 -1.093856 16 8 0 -3.106712 -0.000107 -0.209871 17 8 0 -1.384762 0.000916 1.788245 18 1 0 -0.349336 -2.558974 -1.091363 19 1 0 -1.136477 -1.095718 -1.768676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525272 1.471957 0.000000 4 C 2.873513 2.467860 1.347150 0.000000 5 C 2.467856 2.873517 2.437375 1.457172 0.000000 6 C 1.471955 2.525274 2.831502 2.437375 1.347150 7 C 1.347442 2.493197 3.784784 4.219968 3.673670 8 C 2.493196 1.347439 2.438277 3.673669 4.219964 9 H 3.498184 2.187386 1.090471 2.129885 3.440889 10 H 3.961504 3.469375 2.134151 1.089425 2.184161 11 H 3.469372 3.961509 3.393859 2.184161 1.089425 12 H 2.187386 3.498184 3.921802 3.440889 2.129886 13 H 2.160441 2.814674 4.258946 4.945973 4.612268 14 S 2.915737 2.915996 4.022407 4.821607 4.821371 15 H 2.135621 3.488375 4.658365 4.866725 4.028588 16 O 3.909664 3.909978 5.163206 6.082080 6.081817 17 O 3.323544 3.323827 3.996782 4.548065 4.547737 18 H 3.488371 2.135615 2.685741 4.028575 4.866704 19 H 2.814681 2.160443 3.455530 4.612285 4.945999 6 7 8 9 10 6 C 0.000000 7 C 2.438277 0.000000 8 C 3.784776 2.959337 0.000000 9 H 3.921803 4.664391 2.631421 0.000000 10 H 3.393860 5.307101 4.570255 2.492328 0.000000 11 H 2.134151 4.570254 5.307097 4.305571 2.459361 12 H 1.090471 2.631420 4.664378 5.011972 4.305572 13 H 3.455526 1.082427 2.765784 4.970622 6.030479 14 S 4.021897 2.703424 2.703784 4.504757 5.776886 15 H 2.685749 1.082419 4.038895 5.610801 5.925139 16 O 5.162635 3.303494 3.304080 5.543745 7.060008 17 O 3.996116 3.482647 3.482963 4.481554 5.368528 18 H 4.658343 4.038906 1.082419 2.416151 4.745951 19 H 4.258964 2.765758 1.082423 3.706236 5.566287 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566270 3.706243 0.000000 14 S 5.776530 4.503924 2.595701 0.000000 15 H 4.745962 2.416150 1.794294 3.359286 0.000000 16 O 7.059608 5.542783 2.740601 1.410415 3.862691 17 O 5.368025 4.480467 3.730482 1.407113 3.989029 18 H 5.925115 5.610773 3.797255 3.359913 5.116378 19 H 6.030512 4.970641 2.188952 2.595668 3.797213 16 17 18 19 16 O 0.000000 17 O 2.637723 0.000000 18 H 3.863671 3.989648 0.000000 19 H 2.740814 3.730408 1.794287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334932 0.6722574 0.6380531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9788348724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534501547236E-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= 38 RMS=4.73D-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 0.000595237 0.000068122 -0.000918812 2 6 0.000595031 -0.000068563 -0.000918386 3 6 0.000257610 0.000008921 -0.000049244 4 6 0.000000972 -0.000007317 0.000482877 5 6 0.000001017 0.000007573 0.000482752 6 6 0.000257778 -0.000008904 -0.000049553 7 6 0.002216243 0.000297536 -0.003549963 8 6 0.002214772 -0.000299753 -0.003548349 9 1 0.000013009 0.000001716 0.000014636 10 1 -0.000025252 0.000001321 0.000087968 11 1 -0.000025251 -0.000001281 0.000087961 12 1 0.000013024 -0.000001708 0.000014596 13 1 0.000128841 -0.000023872 -0.000156719 14 16 -0.005096546 -0.000000292 0.006387690 15 1 0.000298461 0.000001329 -0.000529468 16 8 -0.000683108 0.000000504 0.000416952 17 8 -0.001188856 0.000002585 0.002431081 18 1 0.000298231 -0.000001698 -0.000529287 19 1 0.000128787 0.000023781 -0.000156732 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387690 RMS 0.001412841 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 = 0.004631952 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.93083 # 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 0.704259 0.743273 -0.694295 2 6 0 0.704546 -0.744085 -0.693638 3 6 0 1.857934 -1.415636 -0.072196 4 6 0 2.896675 -0.728127 0.440521 5 6 0 2.896308 0.729177 0.440036 6 6 0 1.857255 1.415823 -0.073206 7 6 0 -0.306966 1.479737 -1.193629 8 6 0 -0.306502 -1.481381 -1.192095 9 1 0 1.836937 -2.505852 -0.062000 10 1 0 3.759151 -1.228759 0.879049 11 1 0 3.758503 1.230536 0.878285 12 1 0 1.835709 2.506034 -0.063741 13 1 0 -1.130556 1.091008 -1.778322 14 16 0 -1.877317 0.000114 0.477261 15 1 0 -0.336179 2.559079 -1.119597 16 8 0 -3.108949 -0.000105 -0.208335 17 8 0 -1.388912 0.000925 1.796084 18 1 0 -0.335275 -2.560667 -1.117094 19 1 0 -1.130401 -1.093497 -1.776907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525642 1.472235 0.000000 4 C 2.873937 2.468198 1.347045 0.000000 5 C 2.468195 2.873941 2.437381 1.457304 0.000000 6 C 1.472234 2.525643 2.831459 2.437381 1.347045 7 C 1.346956 2.493699 3.785181 4.220003 3.673305 8 C 2.493698 1.346953 2.437884 3.673305 4.220001 9 H 3.498510 2.187487 1.090466 2.129760 3.440889 10 H 3.961904 3.469707 2.134107 1.089405 2.184203 11 H 3.469704 3.961909 3.393789 2.184203 1.089405 12 H 2.187488 3.498510 3.921743 3.440890 2.129761 13 H 2.159301 2.812775 4.257371 4.944806 4.611688 14 S 2.930761 2.931016 4.032165 4.829357 4.829121 15 H 2.135542 3.489332 4.659350 4.867343 4.028643 16 O 3.915268 3.915580 5.166449 6.084287 6.084024 17 O 3.336830 3.337113 4.004888 4.553606 4.553276 18 H 3.489328 2.135536 2.685717 4.028632 4.867326 19 H 2.812783 2.159303 3.455425 4.611705 4.944832 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785174 2.961119 0.000000 9 H 3.921743 4.664958 2.630777 0.000000 10 H 3.393790 5.307094 4.569791 2.492277 0.000000 11 H 2.134107 4.569789 5.307093 4.305479 2.459295 12 H 1.090466 2.630777 4.664947 5.011887 4.305480 13 H 3.455422 1.082256 2.764039 4.968821 6.029276 14 S 4.031658 2.728948 2.729293 4.512909 5.782848 15 H 2.685725 1.082271 4.041219 5.611993 5.925708 16 O 5.165878 3.318410 3.318987 5.546347 7.061359 17 O 4.004220 3.506548 3.506859 4.488041 5.371743 18 H 4.659330 4.041228 1.082271 2.415520 4.745829 19 H 4.257390 2.764017 1.082252 3.706852 5.565978 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565962 3.706861 0.000000 14 S 5.782493 4.512081 2.614451 0.000000 15 H 4.745838 2.415521 1.794488 3.387235 0.000000 16 O 7.060958 5.545384 2.751258 1.409595 3.881762 17 O 5.371237 4.486948 3.745852 1.406355 4.019154 18 H 5.925688 5.611968 3.795316 3.387840 5.119746 19 H 6.029308 4.968840 2.184505 2.614410 3.795280 16 17 18 19 16 O 0.000000 17 O 2.641255 0.000000 18 H 3.882729 4.019765 0.000000 19 H 2.751467 3.745778 1.794482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206795 0.6693187 0.6368333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6701105048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594333054278E-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= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000639523 0.000052424 -0.000954945 2 6 0.000639365 -0.000052998 -0.000954610 3 6 0.000260965 0.000002576 -0.000089489 4 6 -0.000023698 -0.000006235 0.000495711 5 6 -0.000023691 0.000006521 0.000495575 6 6 0.000261055 -0.000002631 -0.000089821 7 6 0.001974224 0.000126840 -0.003218213 8 6 0.001973030 -0.000128981 -0.003217143 9 1 0.000014046 0.000001181 0.000007432 10 1 -0.000028774 0.000001394 0.000090696 11 1 -0.000028778 -0.000001346 0.000090685 12 1 0.000014050 -0.000001180 0.000007387 13 1 0.000126379 -0.000035927 -0.000163219 14 16 -0.004464217 -0.000000280 0.005737827 15 1 0.000249920 -0.000011549 -0.000461953 16 8 -0.000641851 0.000000626 0.000526086 17 8 -0.001317612 0.000002529 0.002323078 18 1 0.000249730 0.000011213 -0.000461830 19 1 0.000126333 0.000035823 -0.000163255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737827 RMS 0.001278383 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 = 0.004245326 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.17505 # 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 0.707477 0.743418 -0.698952 2 6 0 0.707764 -0.744233 -0.698294 3 6 0 1.859254 -1.415646 -0.072698 4 6 0 2.896479 -0.728184 0.442939 5 6 0 2.896112 0.729236 0.442454 6 6 0 1.858574 1.415832 -0.073710 7 6 0 -0.297973 1.480028 -1.208522 8 6 0 -0.297514 -1.481682 -1.206984 9 1 0 1.837819 -2.505836 -0.061778 10 1 0 3.757494 -1.228721 0.884395 11 1 0 3.756846 1.230501 0.883630 12 1 0 1.836590 2.506018 -0.063522 13 1 0 -1.123903 1.088138 -1.787518 14 16 0 -1.884857 0.000114 0.487139 15 1 0 -0.323230 2.559947 -1.144291 16 8 0 -3.111264 -0.000103 -0.206285 17 8 0 -1.393903 0.000934 1.804314 18 1 0 -0.322336 -2.561553 -1.141781 19 1 0 -1.123750 -1.090634 -1.786106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525934 1.472445 0.000000 4 C 2.874240 2.468429 1.346968 0.000000 5 C 2.468426 2.874245 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831478 2.437412 1.346968 7 C 1.346546 2.493828 3.785321 4.219959 3.673090 8 C 2.493828 1.346544 2.437747 3.673091 4.219958 9 H 3.498759 2.187560 1.090455 2.129683 3.440919 10 H 3.962186 3.469940 2.134077 1.089388 2.184236 11 H 3.469938 3.962191 3.393747 2.184236 1.089388 12 H 2.187562 3.498760 3.921740 3.440920 2.129683 13 H 2.158185 2.810516 4.255440 4.943424 4.611085 14 S 2.946100 2.946351 4.041801 4.836687 4.836453 15 H 2.135524 3.489910 4.660138 4.868022 4.029072 16 O 3.921521 3.921833 5.169879 6.086425 6.086161 17 O 3.351629 3.351913 4.014088 4.559861 4.559530 18 H 3.489907 2.135518 2.686144 4.029063 4.868007 19 H 2.810524 2.158187 3.455388 4.611101 4.943449 6 7 8 9 10 6 C 0.000000 7 C 2.437748 0.000000 8 C 3.785316 2.961711 0.000000 9 H 3.921741 4.665163 2.630595 0.000000 10 H 3.393747 5.307017 4.569567 2.492272 0.000000 11 H 2.134077 4.569565 5.307018 4.305424 2.459222 12 H 1.090455 2.630597 4.665154 5.011855 4.305426 13 H 3.455386 1.082116 2.761144 4.966551 6.027851 14 S 4.041297 2.753836 2.754166 4.520996 5.788261 15 H 2.686152 1.082122 4.042198 5.612854 5.926372 16 O 5.169307 3.333147 3.333717 5.549144 7.062501 17 O 4.013417 3.530717 3.531025 4.495578 5.375425 18 H 4.660122 4.042206 1.082122 2.415735 4.746245 19 H 4.255459 2.761126 1.082112 3.707693 5.565715 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565700 3.707704 0.000000 14 S 5.787907 4.520172 2.633801 0.000000 15 H 4.746253 2.415739 1.794726 3.413647 0.000000 16 O 7.062099 5.548178 2.763000 1.408869 3.899595 17 O 5.374915 4.494479 3.762468 1.405698 4.048353 18 H 5.926355 5.612832 3.792062 3.414233 5.121501 19 H 6.027883 4.966570 2.178773 2.633753 3.792031 16 17 18 19 16 O 0.000000 17 O 2.644208 0.000000 18 H 3.900551 4.048959 0.000000 19 H 2.763205 3.762395 1.794721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080410 0.6663258 0.6356308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3617413153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000391 0.000000 -0.000614 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648649275195E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-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 0.000666900 0.000040485 -0.000976836 2 6 0.000666789 -0.000041161 -0.000976581 3 6 0.000264595 -0.000002495 -0.000130255 4 6 -0.000049112 -0.000005950 0.000504540 5 6 -0.000049132 0.000006251 0.000504387 6 6 0.000264624 0.000002377 -0.000130604 7 6 0.001754951 0.000007236 -0.002900501 8 6 0.001754015 -0.000009270 -0.002899865 9 1 0.000015625 0.000000673 -0.000000192 10 1 -0.000032252 0.000001533 0.000092586 11 1 -0.000032261 -0.000001480 0.000092570 12 1 0.000015622 -0.000000679 -0.000000242 13 1 0.000121614 -0.000043055 -0.000163827 14 16 -0.003877703 -0.000000323 0.005125734 15 1 0.000208458 -0.000019058 -0.000400300 16 8 -0.000604193 0.000000735 0.000612608 17 8 -0.001418421 0.000002478 0.002210882 18 1 0.000208306 0.000018757 -0.000400225 19 1 0.000121578 0.000042946 -0.000163881 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125734 RMS 0.001154183 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 = 0.003854722 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41927 # 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 0.711120 0.743525 -0.704163 2 6 0 0.711407 -0.744344 -0.703504 3 6 0 1.860713 -1.415685 -0.073473 4 6 0 2.896139 -0.728235 0.445643 5 6 0 2.895771 0.729289 0.445156 6 6 0 1.860033 1.415870 -0.074486 7 6 0 -0.289179 1.479846 -1.223282 8 6 0 -0.288724 -1.481511 -1.221742 9 1 0 1.838900 -2.505848 -0.062021 10 1 0 3.755492 -1.228678 0.890394 11 1 0 3.754844 1.230462 0.889628 12 1 0 1.837672 2.506030 -0.063768 13 1 0 -1.116792 1.084791 -1.797495 14 16 0 -1.892046 0.000113 0.496844 15 1 0 -0.311319 2.560173 -1.167845 16 8 0 -3.113661 -0.000100 -0.203722 17 8 0 -1.399750 0.000944 1.812923 18 1 0 -0.310433 -2.561795 -1.165331 19 1 0 -1.116640 -1.087294 -1.796088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526167 1.472597 0.000000 4 C 2.874446 2.468573 1.346913 0.000000 5 C 2.468570 2.874450 2.437465 1.457525 0.000000 6 C 1.472597 2.526169 2.831555 2.437465 1.346913 7 C 1.346199 2.493665 3.785261 4.219856 3.673000 8 C 2.493664 1.346197 2.437813 3.673002 4.219857 9 H 3.498952 2.187611 1.090442 2.129644 3.440976 10 H 3.962373 3.470093 2.134057 1.089374 2.184260 11 H 3.470091 3.962378 3.393728 2.184261 1.089374 12 H 2.187612 3.498952 3.921794 3.440977 2.129644 13 H 2.157105 2.808000 4.253254 4.941897 4.610480 14 S 2.961681 2.961928 4.051289 4.843535 4.843301 15 H 2.135554 3.490188 4.660774 4.868753 4.029806 16 O 3.928405 3.928718 5.173513 6.088476 6.088212 17 O 3.367925 3.368210 4.024418 4.566817 4.566483 18 H 3.490185 2.135549 2.686930 4.029798 4.868742 19 H 2.808007 2.157107 3.455412 4.610496 4.941922 6 7 8 9 10 6 C 0.000000 7 C 2.437815 0.000000 8 C 3.785257 2.961358 0.000000 9 H 3.921795 4.665085 2.630781 0.000000 10 H 3.393729 5.306892 4.569544 2.492304 0.000000 11 H 2.134057 4.569541 5.306894 4.305402 2.459141 12 H 1.090442 2.630784 4.665077 5.011879 4.305404 13 H 3.455410 1.082004 2.757371 4.963938 6.026279 14 S 4.050789 2.778062 2.778379 4.529032 5.793056 15 H 2.686938 1.081974 4.042106 5.613454 5.927115 16 O 5.172940 3.347751 3.348315 5.552181 7.063410 17 O 4.023744 3.555145 3.555452 4.504251 5.379549 18 H 4.660760 4.042113 1.081974 2.416621 4.747099 19 H 4.253272 2.757355 1.082000 3.708707 5.565505 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565491 3.708718 0.000000 14 S 5.792703 4.528212 2.653590 0.000000 15 H 4.747106 2.416626 1.794992 3.438574 0.000000 16 O 7.063006 5.551213 2.775714 1.408238 3.916331 17 O 5.379036 4.503146 3.780199 1.405140 4.076679 18 H 5.927102 5.613434 3.787802 3.439142 5.121969 19 H 6.026310 4.963957 2.172086 2.653534 3.787775 16 17 18 19 16 O 0.000000 17 O 2.646573 0.000000 18 H 3.917278 4.077283 0.000000 19 H 2.775917 3.780128 1.794987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955539 0.6632929 0.6344410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0534444540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697951224703E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 36 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 0.000678236 0.000031436 -0.000983952 2 6 0.000678170 -0.000032182 -0.000983768 3 6 0.000267773 -0.000005511 -0.000169342 4 6 -0.000073793 -0.000006174 0.000508402 5 6 -0.000073834 0.000006477 0.000508229 6 6 0.000267759 0.000005337 -0.000169701 7 6 0.001560244 -0.000067950 -0.002602985 8 6 0.001559549 0.000066041 -0.002602690 9 1 0.000017551 0.000000274 -0.000007837 10 1 -0.000035523 0.000001696 0.000093421 11 1 -0.000035533 -0.000001639 0.000093400 12 1 0.000017543 -0.000000287 -0.000007890 13 1 0.000115251 -0.000045666 -0.000159980 14 16 -0.003346822 -0.000000404 0.004562954 15 1 0.000174262 -0.000022413 -0.000345390 16 8 -0.000569146 0.000000832 0.000676061 17 8 -0.001491055 0.000002432 0.002096465 18 1 0.000174145 0.000022144 -0.000345352 19 1 0.000115224 0.000045555 -0.000160045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562954 RMS 0.001041555 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 = 0.003483663 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66349 # 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 0.715144 0.743603 -0.709904 2 6 0 0.715430 -0.744426 -0.709244 3 6 0 1.862319 -1.415747 -0.074552 4 6 0 2.895636 -0.728282 0.448630 5 6 0 2.895268 0.729337 0.448142 6 6 0 1.861639 1.415931 -0.075567 7 6 0 -0.280575 1.479323 -1.237843 8 6 0 -0.280123 -1.480998 -1.236302 9 1 0 1.840226 -2.505886 -0.062810 10 1 0 3.753124 -1.228633 0.897041 11 1 0 3.752475 1.230421 0.896273 12 1 0 1.838997 2.506066 -0.064561 13 1 0 -1.109336 1.081160 -1.808070 14 16 0 -1.898861 0.000112 0.506345 15 1 0 -0.300316 2.559924 -1.190214 16 8 0 -3.116139 -0.000096 -0.200666 17 8 0 -1.406445 0.000954 1.821890 18 1 0 -0.299435 -2.561564 -1.187697 19 1 0 -1.109185 -1.083671 -1.806669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526356 1.472706 0.000000 4 C 2.874577 2.468650 1.346875 0.000000 5 C 2.468647 2.874581 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831679 2.437536 1.346875 7 C 1.345904 2.493291 3.785059 4.219718 3.673010 8 C 2.493291 1.345903 2.438028 3.673013 4.219721 9 H 3.499102 2.187644 1.090426 2.129633 3.441054 10 H 3.962488 3.470186 2.134045 1.089362 2.184279 11 H 3.470184 3.962493 3.393729 2.184279 1.089362 12 H 2.187645 3.499103 3.921896 3.441055 2.129634 13 H 2.156070 2.805344 4.250925 4.940301 4.609894 14 S 2.977425 2.977668 4.060612 4.849854 4.849621 15 H 2.135621 3.490244 4.661293 4.869519 4.030759 16 O 3.935878 3.936191 5.177356 6.090425 6.090159 17 O 3.385653 3.385939 4.035883 4.574443 4.574107 18 H 3.490241 2.135616 2.687967 4.030752 4.869510 19 H 2.805351 2.156072 3.455480 4.609909 4.940325 6 7 8 9 10 6 C 0.000000 7 C 2.438029 0.000000 8 C 3.785057 2.960322 0.000000 9 H 3.921896 4.664803 2.631227 0.000000 10 H 3.393729 5.306739 4.569674 2.492362 0.000000 11 H 2.134045 4.569671 5.306743 4.305406 2.459053 12 H 1.090426 2.631231 4.664797 5.011953 4.305408 13 H 3.455479 1.081914 2.753029 4.961124 6.024640 14 S 4.060114 2.801625 2.801931 4.537040 5.797188 15 H 2.687974 1.081830 4.041236 5.613857 5.927914 16 O 5.176781 3.362267 3.362826 5.555497 7.064067 17 O 4.035205 3.579822 3.580129 4.514113 5.384086 18 H 4.661281 4.041242 1.081830 2.417979 4.748271 19 H 4.250943 2.753015 1.081911 3.709820 5.565349 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565336 3.709831 0.000000 14 S 5.796835 4.536223 2.673674 0.000000 15 H 4.748276 2.417985 1.795272 3.462123 0.000000 16 O 7.063661 5.554525 2.789287 1.407704 3.932145 17 O 5.383569 4.513001 3.798912 1.404683 4.104220 18 H 5.927905 5.613840 3.782887 3.462675 5.121488 19 H 6.024670 4.961142 2.164831 2.673613 3.782865 16 17 18 19 16 O 0.000000 17 O 2.648356 0.000000 18 H 3.933086 4.104824 0.000000 19 H 2.789488 3.798844 1.795268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831964 0.6602342 0.6332591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7449875191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742746660700E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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= 36 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 0.000675639 0.000024559 -0.000977028 2 6 0.000675612 -0.000025350 -0.000976905 3 6 0.000269796 -0.000006361 -0.000204308 4 6 -0.000096374 -0.000006735 0.000506423 5 6 -0.000096424 0.000007030 0.000506230 6 6 0.000269750 0.000006143 -0.000204667 7 6 0.001389911 -0.000107826 -0.002329677 8 6 0.001389433 0.000106050 -0.002329643 9 1 0.000019579 0.000000030 -0.000015011 10 1 -0.000038413 0.000001859 0.000093051 11 1 -0.000038423 -0.000001801 0.000093026 12 1 0.000019569 -0.000000049 -0.000015067 13 1 0.000107936 -0.000044660 -0.000153114 14 16 -0.002876829 -0.000000511 0.004056260 15 1 0.000146793 -0.000022821 -0.000297421 16 8 -0.000535580 0.000000916 0.000717117 17 8 -0.001536605 0.000002392 0.001981337 18 1 0.000146708 0.000022585 -0.000297414 19 1 0.000107922 0.000044549 -0.000153188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056260 RMS 0.000940863 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 = 0.003157308 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90772 # 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 0.719495 0.743659 -0.716132 2 6 0 0.719782 -0.744487 -0.715472 3 6 0 1.864074 -1.415825 -0.075953 4 6 0 2.894961 -0.728324 0.451885 5 6 0 2.894593 0.729381 0.451396 6 6 0 1.863394 1.416007 -0.076971 7 6 0 -0.272144 1.478585 -1.252152 8 6 0 -0.271694 -1.480271 -1.250611 9 1 0 1.841825 -2.505944 -0.064199 10 1 0 3.750383 -1.228586 0.904301 11 1 0 3.749733 1.230378 0.903531 12 1 0 1.840595 2.506123 -0.065954 13 1 0 -1.101636 1.077438 -1.819078 14 16 0 -1.905291 0.000111 0.515624 15 1 0 -0.290067 2.559361 -1.211392 16 8 0 -3.118691 -0.000091 -0.197157 17 8 0 -1.413958 0.000966 1.831188 18 1 0 -0.289191 -2.561017 -1.208874 19 1 0 -1.101486 -1.079957 -1.817683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526511 1.472781 0.000000 4 C 2.874656 2.468682 1.346848 0.000000 5 C 2.468679 2.874661 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831833 2.437617 1.346848 7 C 1.345652 2.492787 3.784769 4.219566 3.673092 8 C 2.492787 1.345651 2.438335 3.673095 4.219570 9 H 3.499222 2.187663 1.090409 2.129641 3.441146 10 H 3.962554 3.470239 2.134038 1.089353 2.184292 11 H 3.470237 3.962559 3.393743 2.184292 1.089353 12 H 2.187664 3.499223 3.922031 3.441146 2.129642 13 H 2.155091 2.802663 4.248562 4.938708 4.609343 14 S 2.993257 2.993497 4.069760 4.855625 4.855393 15 H 2.135713 3.490149 4.661721 4.870294 4.031842 16 O 3.943878 3.944192 5.181403 6.092257 6.091989 17 O 3.404711 3.405000 4.048453 4.582698 4.582360 18 H 3.490147 2.135709 2.689149 4.031837 4.870287 19 H 2.802670 2.155093 3.455571 4.609357 4.938732 6 7 8 9 10 6 C 0.000000 7 C 2.438336 0.000000 8 C 3.784767 2.958856 0.000000 9 H 3.922031 4.664393 2.631833 0.000000 10 H 3.393744 5.306579 4.569912 2.492434 0.000000 11 H 2.134039 4.569909 5.306584 4.305429 2.458964 12 H 1.090409 2.631837 4.664388 5.012067 4.305430 13 H 3.455571 1.081842 2.748424 4.958245 6.023008 14 S 4.069265 2.824550 2.824845 4.545039 5.800639 15 H 2.689156 1.081693 4.039864 5.614118 5.928737 16 O 5.180825 3.376733 3.377290 5.559109 7.064459 17 O 4.047771 3.604730 3.605040 4.525175 5.389001 18 H 4.661711 4.039869 1.081693 2.419616 4.749636 19 H 4.248579 2.748412 1.081839 3.710960 5.565242 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565230 3.710972 0.000000 14 S 5.800287 4.544226 2.693943 0.000000 15 H 4.749640 2.419624 1.795557 3.484436 0.000000 16 O 7.064051 5.558133 2.803606 1.407265 3.947224 17 O 5.388479 4.524055 3.818479 1.404322 4.131078 18 H 5.928730 5.614103 3.777667 3.484974 5.120378 19 H 6.023038 4.958262 2.157395 2.693876 3.777647 16 17 18 19 16 O 0.000000 17 O 2.649585 0.000000 18 H 3.948162 4.131686 0.000000 19 H 2.803807 3.818415 1.795553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709522 0.6571629 0.6320803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4362461584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783521791141E-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= 38 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 0.000661898 0.000019309 -0.000957682 2 6 0.000661908 -0.000020122 -0.000957615 3 6 0.000270065 -0.000005410 -0.000232985 4 6 -0.000115702 -0.000007520 0.000498056 5 6 -0.000115759 0.000007800 0.000497849 6 6 0.000270000 0.000005157 -0.000233340 7 6 0.001242378 -0.000122243 -0.002082718 8 6 0.001242089 0.000120600 -0.002082875 9 1 0.000021463 -0.000000046 -0.000021246 10 1 -0.000040765 0.000002008 0.000091419 11 1 -0.000040773 -0.000001951 0.000091389 12 1 0.000021451 0.000000023 -0.000021301 13 1 0.000100238 -0.000041182 -0.000144505 14 16 -0.002469167 -0.000000632 0.003608347 15 1 0.000125083 -0.000021353 -0.000256145 16 8 -0.000502474 0.000000987 0.000737332 17 8 -0.001557195 0.000002355 0.001866764 18 1 0.000125027 0.000021147 -0.000256161 19 1 0.000100234 0.000041074 -0.000144582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608347 RMS 0.000851766 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 = 0.002901680 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15196 # 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 0.724122 0.743699 -0.722793 2 6 0 0.724408 -0.744533 -0.722132 3 6 0 1.865971 -1.415910 -0.077676 4 6 0 2.894115 -0.728361 0.455378 5 6 0 2.893747 0.729420 0.454888 6 6 0 1.865290 1.416091 -0.078697 7 6 0 -0.263865 1.477740 -1.266174 8 6 0 -0.263418 -1.479438 -1.264636 9 1 0 1.843711 -2.506016 -0.066199 10 1 0 3.747280 -1.228540 0.912109 11 1 0 3.746630 1.230337 0.911337 12 1 0 1.842480 2.506192 -0.067959 13 1 0 -1.093773 1.073789 -1.830384 14 16 0 -1.911344 0.000109 0.524677 15 1 0 -0.280419 2.558618 -1.231412 16 8 0 -3.121301 -0.000086 -0.193248 17 8 0 -1.422238 0.000978 1.840781 18 1 0 -0.279546 -2.560290 -1.228896 19 1 0 -1.093623 -1.076317 -1.828997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526639 1.472833 0.000000 4 C 2.874703 2.468688 1.346830 0.000000 5 C 2.468686 2.874708 2.437701 1.457781 0.000000 6 C 1.472833 2.526641 2.832001 2.437702 1.346830 7 C 1.345436 2.492220 3.784434 4.219415 3.673221 8 C 2.492221 1.345435 2.438689 3.673225 4.219420 9 H 3.499320 2.187672 1.090393 2.129659 3.441242 10 H 3.962590 3.470269 2.134036 1.089345 2.184302 11 H 3.470267 3.962595 3.393766 2.184303 1.089345 12 H 2.187673 3.499320 3.922185 3.441243 2.129660 13 H 2.154173 2.800054 4.246254 4.937176 4.608837 14 S 3.009118 3.009355 4.078731 4.860855 4.860624 15 H 2.135820 3.489964 4.662078 4.871053 4.032977 16 O 3.952330 3.952645 5.185634 6.093959 6.093690 17 O 3.424968 3.425259 4.062064 4.591534 4.591193 18 H 3.489962 2.135816 2.690382 4.032973 4.871048 19 H 2.800061 2.154174 3.455668 4.608850 4.937199 6 7 8 9 10 6 C 0.000000 7 C 2.438690 0.000000 8 C 3.784433 2.957178 0.000000 9 H 3.922185 4.663917 2.632509 0.000000 10 H 3.393767 5.306426 4.570215 2.492510 0.000000 11 H 2.134036 4.570212 5.306432 4.305463 2.458877 12 H 1.090393 2.632513 4.663913 5.012208 4.305464 13 H 3.455667 1.081784 2.743817 4.955418 6.021444 14 S 4.078239 2.846881 2.847167 4.553047 5.803423 15 H 2.690388 1.081564 4.038228 5.614282 5.929554 16 O 5.185053 3.391177 3.391733 5.563018 7.064583 17 O 4.061377 3.629852 3.630166 4.537402 5.394262 18 H 4.662069 4.038233 1.081564 2.421369 4.751083 19 H 4.246270 2.743806 1.081781 3.712064 5.565175 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 5.565163 3.712075 0.000000 14 S 5.803072 4.552238 2.714319 0.000000 15 H 4.751086 2.421378 1.795837 3.505672 0.000000 16 O 7.064172 5.562036 2.818562 1.406916 3.961737 17 O 5.393736 4.536273 3.838785 1.404050 4.157360 18 H 5.929549 5.614269 3.772438 3.506198 5.118909 19 H 6.021472 4.955434 2.150107 2.714248 3.772421 16 17 18 19 16 O 0.000000 17 O 2.650301 0.000000 18 H 3.962674 4.157975 0.000000 19 H 2.818763 3.838727 1.795834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588126 0.6540903 0.6309006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1272363520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820724524465E-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= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 0.000639949 0.000015289 -0.000928013 2 6 0.000639985 -0.000016104 -0.000927987 3 6 0.000268151 -0.000003244 -0.000253917 4 6 -0.000130946 -0.000008441 0.000483242 5 6 -0.000131004 0.000008700 0.000483023 6 6 0.000268072 0.000002966 -0.000254259 7 6 0.001115308 -0.000120319 -0.001862669 8 6 0.001115187 0.000118804 -0.001862975 9 1 0.000022997 0.000000034 -0.000026188 10 1 -0.000042452 0.000002139 0.000088568 11 1 -0.000042459 -0.000002083 0.000088535 12 1 0.000022985 -0.000000061 -0.000026243 13 1 0.000092611 -0.000036344 -0.000135166 14 16 -0.002122272 -0.000000760 0.003218607 15 1 0.000108019 -0.000018885 -0.000221052 16 8 -0.000469062 0.000001046 0.000738918 17 8 -0.001555672 0.000002321 0.001753906 18 1 0.000107988 0.000018704 -0.000221084 19 1 0.000092616 0.000036238 -0.000135246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218607 RMS 0.000773443 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 = 0.002746198 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.39620 # 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 0.728971 0.743728 -0.729821 2 6 0 0.729258 -0.744568 -0.729160 3 6 0 1.867998 -1.415996 -0.079702 4 6 0 2.893108 -0.728394 0.459068 5 6 0 2.892739 0.729455 0.458576 6 6 0 1.867317 1.416174 -0.080725 7 6 0 -0.255719 1.476871 -1.279896 8 6 0 -0.255272 -1.478581 -1.278360 9 1 0 1.845876 -2.506095 -0.068781 10 1 0 3.743844 -1.228496 0.920375 11 1 0 3.743193 1.230299 0.919599 12 1 0 1.844643 2.506269 -0.070546 13 1 0 -1.085805 1.070336 -1.841888 14 16 0 -1.917048 0.000106 0.533518 15 1 0 -0.271235 2.557800 -1.250341 16 8 0 -3.123950 -0.000080 -0.189009 17 8 0 -1.431220 0.000992 1.850632 18 1 0 -0.270364 -2.559488 -1.247828 19 1 0 -1.085653 -1.072873 -1.840509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526746 1.472869 0.000000 4 C 2.874732 2.468683 1.346818 0.000000 5 C 2.468680 2.874737 2.437784 1.457848 0.000000 6 C 1.472869 2.526748 2.832170 2.437784 1.346818 7 C 1.345249 2.491642 3.784088 4.219276 3.673377 8 C 2.491642 1.345248 2.439052 3.673381 4.219281 9 H 3.499400 2.187673 1.090379 2.129681 3.441338 10 H 3.962610 3.470286 2.134035 1.089339 2.184310 11 H 3.470284 3.962615 3.393793 2.184310 1.089339 12 H 2.187675 3.499400 3.922345 3.441339 2.129682 13 H 2.153318 2.797587 4.244067 4.935744 4.608378 14 S 3.024964 3.025199 4.087537 4.865578 4.865348 15 H 2.135933 3.489735 4.662378 4.871777 4.034101 16 O 3.961152 3.961469 5.190021 6.095525 6.095254 17 O 3.446276 3.446571 4.076626 4.600898 4.600554 18 H 3.489733 2.135929 2.691596 4.034099 4.871773 19 H 2.797593 2.153319 3.455754 4.608390 4.935765 6 7 8 9 10 6 C 0.000000 7 C 2.439052 0.000000 8 C 3.784087 2.955452 0.000000 9 H 3.922346 4.663423 2.633190 0.000000 10 H 3.393794 5.306290 4.570547 2.492583 0.000000 11 H 2.134035 4.570544 5.306295 4.305502 2.458796 12 H 1.090379 2.633194 4.663420 5.012365 4.305504 13 H 3.455753 1.081734 2.739403 4.952729 6.019987 14 S 4.087048 2.868679 2.868957 4.561075 5.805585 15 H 2.691601 1.081444 4.036509 5.614381 5.930338 16 O 5.189436 3.405608 3.406166 5.567202 7.064441 17 O 4.075933 3.655165 3.655486 4.550713 5.399843 18 H 4.662370 4.036513 1.081444 2.423113 4.752527 19 H 4.244082 2.739393 1.081732 3.713086 5.565136 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565126 3.713096 0.000000 14 S 5.805235 4.560270 2.734760 0.000000 15 H 4.752529 2.423121 1.796107 3.525996 0.000000 16 O 7.064028 5.566214 2.834049 1.406648 3.975821 17 O 5.399312 4.549574 3.859730 1.403858 4.183165 18 H 5.930334 5.614369 3.767423 3.526511 5.117288 19 H 6.020013 4.952743 2.143209 2.734685 3.767407 16 17 18 19 16 O 0.000000 17 O 2.650561 0.000000 18 H 3.976760 4.183789 0.000000 19 H 2.834253 3.859679 1.796104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467757 0.6510247 0.6297163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8181003995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854755783638E-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= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000612441 0.000012213 -0.000890268 2 6 0.000612506 -0.000013021 -0.000890283 3 6 0.000263820 -0.000000474 -0.000266570 4 6 -0.000141629 -0.000009390 0.000462449 5 6 -0.000141684 0.000009626 0.000462220 6 6 0.000263734 0.000000182 -0.000266889 7 6 0.001006123 -0.000109429 -0.001668839 8 6 0.001006139 0.000108032 -0.001669249 9 1 0.000024038 0.000000234 -0.000029661 10 1 -0.000043401 0.000002246 0.000084638 11 1 -0.000043405 -0.000002193 0.000084603 12 1 0.000024026 -0.000000263 -0.000029714 13 1 0.000085380 -0.000031057 -0.000125820 14 16 -0.001832308 -0.000000888 0.002883932 15 1 0.000094555 -0.000016060 -0.000191497 16 8 -0.000434947 0.000001094 0.000724505 17 8 -0.001535328 0.000002290 0.001643888 18 1 0.000094544 0.000015901 -0.000191544 19 1 0.000085396 0.000030955 -0.000125901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883932 RMS 0.000704792 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 = 0.002712763 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.64046 # 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 0.733995 0.743748 -0.737148 2 6 0 0.734283 -0.744595 -0.736487 3 6 0 1.870140 -1.416077 -0.081995 4 6 0 2.891956 -0.728422 0.462903 5 6 0 2.891587 0.729485 0.462409 6 6 0 1.869458 1.416253 -0.083021 7 6 0 -0.247681 1.476034 -1.293319 8 6 0 -0.247233 -1.477755 -1.291787 9 1 0 1.848296 -2.506177 -0.071878 10 1 0 3.740116 -1.228457 0.928993 11 1 0 3.739465 1.230265 0.928213 12 1 0 1.847062 2.506348 -0.073649 13 1 0 -1.077764 1.067151 -1.853527 14 16 0 -1.922440 0.000103 0.542172 15 1 0 -0.262401 2.556977 -1.268272 16 8 0 -3.126611 -0.000073 -0.184517 17 8 0 -1.440828 0.001006 1.860704 18 1 0 -0.261530 -2.558681 -1.265764 19 1 0 -1.077611 -1.069697 -1.852157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526835 1.472895 0.000000 4 C 2.874753 2.468674 1.346808 0.000000 5 C 2.468672 2.874757 2.437861 1.457908 0.000000 6 C 1.472895 2.526837 2.832330 2.437861 1.346808 7 C 1.345087 2.491086 3.783752 4.219155 3.673543 8 C 2.491086 1.345086 2.439400 3.673547 4.219160 9 H 3.499466 2.187670 1.090366 2.129702 3.441428 10 H 3.962623 3.470300 2.134036 1.089334 2.184317 11 H 3.470298 3.962627 3.393821 2.184317 1.089334 12 H 2.187671 3.499466 3.922502 3.441429 2.129702 13 H 2.152526 2.795303 4.242038 4.934432 4.607964 14 S 3.040775 3.041007 4.096195 4.869851 4.869622 15 H 2.136047 3.489492 4.662633 4.872452 4.035174 16 O 3.970258 3.970578 5.194526 6.096950 6.096677 17 O 3.468480 3.468780 4.092031 4.610741 4.610394 18 H 3.489490 2.136044 2.692744 4.035172 4.872450 19 H 2.795308 2.152526 3.455819 4.607975 4.934451 6 7 8 9 10 6 C 0.000000 7 C 2.439400 0.000000 8 C 3.783752 2.953790 0.000000 9 H 3.922503 4.662943 2.633832 0.000000 10 H 3.393821 5.306173 4.570883 2.492649 0.000000 11 H 2.134036 4.570879 5.306179 4.305543 2.458722 12 H 1.090366 2.633836 4.662940 5.012525 4.305544 13 H 3.455819 1.081692 2.735303 4.950230 6.018655 14 S 4.095709 2.890020 2.890292 4.569130 5.807197 15 H 2.692749 1.081334 4.034830 5.614439 5.931073 16 O 5.193937 3.420025 3.420586 5.571619 7.064048 17 O 4.091330 3.680648 3.680978 4.564995 5.405724 18 H 4.662626 4.034833 1.081333 2.424765 4.753906 19 H 4.242052 2.735294 1.081689 3.714000 5.565114 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 5.565104 3.714009 0.000000 14 S 5.806848 4.568330 2.755257 0.000000 15 H 4.753908 2.424773 1.796364 3.545566 0.000000 16 O 7.063632 5.570625 2.849971 1.406451 3.989578 17 O 5.405187 4.563845 3.881236 1.403737 4.208583 18 H 5.931071 5.614429 3.762760 3.546072 5.115659 19 H 6.018679 4.950243 2.136849 2.755180 3.762746 16 17 18 19 16 O 0.000000 17 O 2.650432 0.000000 18 H 3.990521 4.209221 0.000000 19 H 2.850179 3.881194 1.796362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348446 0.6479715 0.6285245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5090558937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885967029075E-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= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 0.000581539 0.000009890 -0.000846679 2 6 0.000581625 -0.000010678 -0.000846724 3 6 0.000257073 0.000002397 -0.000271274 4 6 -0.000147663 -0.000010280 0.000436588 5 6 -0.000147718 0.000010492 0.000436362 6 6 0.000256985 -0.000002696 -0.000271575 7 6 0.000912325 -0.000094843 -0.001499572 8 6 0.000912457 0.000093556 -0.001500066 9 1 0.000024528 0.000000504 -0.000031664 10 1 -0.000043590 0.000002328 0.000079834 11 1 -0.000043591 -0.000002278 0.000079798 12 1 0.000024517 -0.000000534 -0.000031715 13 1 0.000078760 -0.000025946 -0.000116923 14 16 -0.001593895 -0.000001016 0.002599478 15 1 0.000083815 -0.000013300 -0.000166788 16 8 -0.000400067 0.000001134 0.000697001 17 8 -0.001499704 0.000002263 0.001537769 18 1 0.000083821 0.000013161 -0.000166845 19 1 0.000078783 0.000025847 -0.000117004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599478 RMS 0.000644611 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 = 0.002804311 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.88472 # 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 0.739156 0.743763 -0.744706 2 6 0 0.739444 -0.744617 -0.744046 3 6 0 1.872376 -1.416151 -0.084512 4 6 0 2.890687 -0.728447 0.466828 5 6 0 2.890317 0.729512 0.466332 6 6 0 1.871693 1.416324 -0.085541 7 6 0 -0.239729 1.475261 -1.306463 8 6 0 -0.239280 -1.476993 -1.304936 9 1 0 1.850934 -2.506257 -0.075401 10 1 0 3.736150 -1.228421 0.937846 11 1 0 3.735498 1.230235 0.937062 12 1 0 1.849698 2.506425 -0.077176 13 1 0 -1.069664 1.064265 -1.865270 14 16 0 -1.927572 0.000100 0.550674 15 1 0 -0.253823 2.556194 -1.285316 16 8 0 -3.129257 -0.000065 -0.179854 17 8 0 -1.450984 0.001022 1.870962 18 1 0 -0.252951 -2.557912 -1.282814 19 1 0 -1.069507 -1.066821 -1.863909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526910 1.472915 0.000000 4 C 2.874770 2.468668 1.346800 0.000000 5 C 2.468666 2.874774 2.437931 1.457960 0.000000 6 C 1.472915 2.526912 2.832476 2.437930 1.346800 7 C 1.344944 2.490572 3.783439 4.219051 3.673708 8 C 2.490572 1.344943 2.439718 3.673711 4.219056 9 H 3.499521 2.187663 1.090355 2.129719 3.441511 10 H 3.962634 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962638 3.393847 2.184322 1.089330 12 H 2.187665 3.499522 3.922649 3.441511 2.129720 13 H 2.151793 2.793218 4.240184 4.933242 4.607589 14 S 3.056547 3.056776 4.104733 4.873749 4.873521 15 H 2.136159 3.489256 4.662851 4.873071 4.036169 16 O 3.979567 3.979890 5.199108 6.098234 6.097960 17 O 3.491432 3.491736 4.108160 4.621020 4.620669 18 H 3.489254 2.136155 2.693800 4.036167 4.873070 19 H 2.793222 2.151793 3.455859 4.607599 4.933259 6 7 8 9 10 6 C 0.000000 7 C 2.439719 0.000000 8 C 3.783439 2.952254 0.000000 9 H 3.922649 4.662496 2.634413 0.000000 10 H 3.393847 5.306075 4.571203 2.492704 0.000000 11 H 2.134037 4.571200 5.306081 4.305582 2.458656 12 H 1.090355 2.634417 4.662493 5.012682 4.305583 13 H 3.455859 1.081654 2.731576 4.947944 6.017451 14 S 4.104251 2.910992 2.911258 4.577215 5.808349 15 H 2.693805 1.081232 4.033261 5.614473 5.931750 16 O 5.198515 3.434415 3.434981 5.576218 7.063422 17 O 4.107453 3.706285 3.706627 4.580113 5.411894 18 H 4.662846 4.033264 1.081232 2.426282 4.755187 19 H 4.240196 2.731567 1.081651 3.714796 5.565096 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565087 3.714805 0.000000 14 S 5.808002 4.576421 2.775831 0.000000 15 H 4.755189 2.426290 1.796606 3.564536 0.000000 16 O 7.063002 5.575216 2.866243 1.406314 4.003077 17 O 5.411352 4.578951 3.903245 1.403673 4.233698 18 H 5.931748 5.614464 3.758516 3.565033 5.114107 19 H 6.017473 4.947955 2.131087 2.775753 3.758504 16 17 18 19 16 O 0.000000 17 O 2.649990 0.000000 18 H 4.004028 4.234351 0.000000 19 H 2.866458 3.903213 1.796605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230248 0.6449330 0.6273223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2003324201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914662812244E-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=2.52D-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=6.72D-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= 38 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 0.000548920 0.000008164 -0.000799309 2 6 0.000549021 -0.000008926 -0.000799381 3 6 0.000248107 0.000005025 -0.000269059 4 6 -0.000149301 -0.000011013 0.000406889 5 6 -0.000149352 0.000011200 0.000406666 6 6 0.000248015 -0.000005323 -0.000269334 7 6 0.000831655 -0.000079831 -0.001352601 8 6 0.000831883 0.000078642 -0.001353158 9 1 0.000024475 0.000000793 -0.000032344 10 1 -0.000043054 0.000002381 0.000074398 11 1 -0.000043054 -0.000002335 0.000074363 12 1 0.000024464 -0.000000824 -0.000032391 13 1 0.000072844 -0.000021362 -0.000108720 14 16 -0.001400704 -0.000001135 0.002359386 15 1 0.000075128 -0.000010837 -0.000146228 16 8 -0.000364680 0.000001163 0.000659403 17 8 -0.001452388 0.000002237 0.001436514 18 1 0.000075147 0.000010713 -0.000146292 19 1 0.000072874 0.000021267 -0.000108802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359386 RMS 0.000591734 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 = 0.002996287 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.12899 # 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 0.744418 0.743773 -0.752432 2 6 0 0.744708 -0.744634 -0.751773 3 6 0 1.874686 -1.416217 -0.087204 4 6 0 2.889328 -0.728469 0.470786 5 6 0 2.888958 0.729536 0.470289 6 6 0 1.874002 1.416387 -0.088235 7 6 0 -0.231838 1.474564 -1.319358 8 6 0 -0.231386 -1.476308 -1.317837 9 1 0 1.853744 -2.506332 -0.079245 10 1 0 3.732004 -1.228389 0.946821 11 1 0 3.731350 1.230209 0.946033 12 1 0 1.852507 2.506496 -0.081026 13 1 0 -1.061501 1.061678 -1.877107 14 16 0 -1.932501 0.000095 0.559067 15 1 0 -0.245429 2.555473 -1.301593 16 8 0 -3.131860 -0.000056 -0.175101 17 8 0 -1.461611 0.001038 1.881378 18 1 0 -0.244554 -2.557205 -1.299099 19 1 0 -1.061340 -1.064244 -1.875756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526973 1.472931 0.000000 4 C 2.874787 2.468665 1.346792 0.000000 5 C 2.468663 2.874790 2.437991 1.458005 0.000000 6 C 1.472931 2.526975 2.832604 2.437991 1.346792 7 C 1.344818 2.490108 3.783155 4.218963 3.673863 8 C 2.490108 1.344818 2.440002 3.673866 4.218968 9 H 3.499567 2.187655 1.090345 2.129733 3.441583 10 H 3.962645 3.470328 2.134038 1.089326 2.184326 11 H 3.470327 3.962649 3.393870 2.184327 1.089327 12 H 2.187657 3.499568 3.922781 3.441583 2.129734 13 H 2.151116 2.791331 4.238503 4.932168 4.607245 14 S 3.072292 3.072518 4.113183 4.877359 4.877133 15 H 2.136266 3.489037 4.663041 4.873634 4.037077 16 O 3.989000 3.989326 5.203723 6.099381 6.099104 17 O 3.514993 3.515303 4.124901 4.631697 4.631342 18 H 3.489035 2.136262 2.694758 4.037076 4.873632 19 H 2.791334 2.151116 3.455872 4.607254 4.932183 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950873 0.000000 9 H 3.922782 4.662089 2.634925 0.000000 10 H 3.393870 5.305994 4.571499 2.492751 0.000000 11 H 2.134038 4.571495 5.305999 4.305617 2.458599 12 H 1.090345 2.634928 4.662086 5.012829 4.305618 13 H 3.455873 1.081619 2.728232 4.945873 6.016366 14 S 4.112705 2.931688 2.931949 4.585332 5.809142 15 H 2.694762 1.081140 4.031838 5.614493 5.932365 16 O 5.203124 3.448761 3.449335 5.580937 7.062587 17 O 4.124185 3.732068 3.732423 4.595925 5.418351 18 H 4.663036 4.031840 1.081139 2.427651 4.756355 19 H 4.238514 2.728223 1.081617 3.715480 5.565073 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 5.565065 3.715488 0.000000 14 S 5.808798 4.584545 2.796524 0.000000 15 H 4.756356 2.427658 1.796833 3.583047 0.000000 16 O 7.062163 5.579926 2.882792 1.406224 4.016365 17 O 5.417802 4.594751 3.925717 1.403654 4.258584 18 H 5.932364 5.614485 3.754705 3.583536 5.112678 19 H 6.016386 4.945883 2.125923 2.796445 3.754694 16 17 18 19 16 O 0.000000 17 O 2.649309 0.000000 18 H 4.017327 4.259257 0.000000 19 H 2.883015 3.925698 1.796832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113217 0.6419089 0.6261070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8921224123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941106886120E-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= 38 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 0.000515826 0.000006915 -0.000750019 2 6 0.000515942 -0.000007648 -0.000750114 3 6 0.000237293 0.000007216 -0.000261346 4 6 -0.000147053 -0.000011518 0.000374707 5 6 -0.000147101 0.000011681 0.000374492 6 6 0.000237200 -0.000007509 -0.000261596 7 6 0.000762138 -0.000066109 -0.001225351 8 6 0.000762441 0.000065008 -0.001225955 9 1 0.000023940 0.000001059 -0.000031935 10 1 -0.000041879 0.000002403 0.000068586 11 1 -0.000041877 -0.000002360 0.000068551 12 1 0.000023928 -0.000001089 -0.000031979 13 1 0.000067648 -0.000017443 -0.000101303 14 16 -0.001246000 -0.000001256 0.002157370 15 1 0.000068000 -0.000008760 -0.000129149 16 8 -0.000329266 0.000001190 0.000614707 17 8 -0.001396894 0.000002219 0.001340940 18 1 0.000068030 0.000008649 -0.000129219 19 1 0.000067685 0.000017352 -0.000101387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157370 RMS 0.000545123 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 = 0.003247427 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.37327 # 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 0.749753 0.743780 -0.760267 2 6 0 0.750045 -0.744649 -0.759610 3 6 0 1.877049 -1.416274 -0.090021 4 6 0 2.887910 -0.728488 0.474725 5 6 0 2.887539 0.729557 0.474225 6 6 0 1.876363 1.416441 -0.091055 7 6 0 -0.223986 1.473948 -1.332038 8 6 0 -0.223531 -1.475703 -1.330524 9 1 0 1.856680 -2.506400 -0.083306 10 1 0 3.727737 -1.228361 0.955810 11 1 0 3.727083 1.230187 0.955017 12 1 0 1.855442 2.506561 -0.085093 13 1 0 -1.053262 1.059372 -1.889046 14 16 0 -1.937284 0.000090 0.567396 15 1 0 -0.237160 2.554820 -1.317221 16 8 0 -3.134391 -0.000046 -0.170336 17 8 0 -1.472639 0.001056 1.891929 18 1 0 -0.236280 -2.556567 -1.314736 19 1 0 -1.053097 -1.061949 -1.887707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527026 1.472945 0.000000 4 C 2.874803 2.468666 1.346785 0.000000 5 C 2.468664 2.874807 2.438044 1.458045 0.000000 6 C 1.472945 2.527028 2.832716 2.438043 1.346785 7 C 1.344707 2.489695 3.782901 4.218888 3.674003 8 C 2.489695 1.344706 2.440249 3.674006 4.218892 9 H 3.499605 2.187646 1.090337 2.129743 3.441646 10 H 3.962656 3.470344 2.134038 1.089323 2.184330 11 H 3.470343 3.962660 3.393890 2.184330 1.089323 12 H 2.187648 3.499606 3.922898 3.441646 2.129743 13 H 2.150489 2.789630 4.236984 4.931196 4.606924 14 S 3.088031 3.088255 4.121579 4.880769 4.880545 15 H 2.136367 3.488839 4.663206 4.874141 4.037897 16 O 3.998484 3.998815 5.208328 6.100397 6.100117 17 O 3.539041 3.539358 4.142144 4.642746 4.642387 18 H 3.488838 2.136363 2.695617 4.037896 4.874140 19 H 2.789632 2.150489 3.455861 4.606931 4.931210 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782901 2.949651 0.000000 9 H 3.922898 4.661724 2.635369 0.000000 10 H 3.393890 5.305925 4.571763 2.492789 0.000000 11 H 2.134038 4.571760 5.305930 4.305648 2.458548 12 H 1.090337 2.635372 4.661722 5.012962 4.305649 13 H 3.455861 1.081586 2.725254 4.944006 6.015387 14 S 4.121106 2.952202 2.952459 4.593481 5.809683 15 H 2.695621 1.081055 4.030569 5.614505 5.932920 16 O 5.207723 3.463043 3.463626 5.585712 7.061569 17 O 4.141420 3.757992 3.758362 4.612294 5.425099 18 H 4.663202 4.030570 1.081054 2.428872 4.757408 19 H 4.236993 2.725245 1.081584 3.716060 5.565038 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 5.565031 3.716068 0.000000 14 S 5.809341 4.592702 2.817390 0.000000 15 H 4.757409 2.428878 1.797045 3.601229 0.000000 16 O 7.061141 5.584691 2.899557 1.406170 4.029471 17 O 5.424544 4.611105 3.948630 1.403667 4.283312 18 H 5.932919 5.614498 3.751307 3.601712 5.111388 19 H 6.015404 4.944014 2.121321 2.817312 3.751297 16 17 18 19 16 O 0.000000 17 O 2.648463 0.000000 18 H 4.030446 4.284007 0.000000 19 H 2.899791 3.948626 1.797044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997400 0.6388974 0.6248760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5845593549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965529940629E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-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= 36 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 0.000483174 0.000006048 -0.000700420 2 6 0.000483308 -0.000006748 -0.000700547 3 6 0.000225137 0.000008902 -0.000249718 4 6 -0.000141619 -0.000011766 0.000341399 5 6 -0.000141667 0.000011904 0.000341195 6 6 0.000225041 -0.000009182 -0.000249938 7 6 0.000702075 -0.000054360 -0.001115200 8 6 0.000702432 0.000053339 -0.001115834 9 1 0.000023017 0.000001270 -0.000030711 10 1 -0.000040176 0.000002393 0.000062632 11 1 -0.000040174 -0.000002355 0.000062602 12 1 0.000023008 -0.000001299 -0.000030749 13 1 0.000063132 -0.000014191 -0.000094670 14 16 -0.001123116 -0.000001367 0.001987240 15 1 0.000062075 -0.000007070 -0.000114943 16 8 -0.000294420 0.000001208 0.000565774 17 8 -0.001336514 0.000002203 0.001251658 18 1 0.000062115 0.000006971 -0.000115018 19 1 0.000063171 0.000014102 -0.000094751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987240 RMS 0.000503912 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 = 0.003516310 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.61755 # 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 0.755140 0.743784 -0.768163 2 6 0 0.755433 -0.744661 -0.767507 3 6 0 1.879447 -1.416323 -0.092919 4 6 0 2.886464 -0.728505 0.478597 5 6 0 2.886093 0.729575 0.478095 6 6 0 1.878760 1.416487 -0.093956 7 6 0 -0.216152 1.473406 -1.344539 8 6 0 -0.215693 -1.475174 -1.343031 9 1 0 1.859696 -2.506460 -0.087488 10 1 0 3.723407 -1.228336 0.964716 11 1 0 3.722753 1.230167 0.963918 12 1 0 1.858455 2.506617 -0.089280 13 1 0 -1.044929 1.057320 -1.901103 14 16 0 -1.941977 0.000083 0.575702 15 1 0 -0.228969 2.554237 -1.332307 16 8 0 -3.136827 -0.000035 -0.165625 17 8 0 -1.484008 0.001075 1.902596 18 1 0 -0.228083 -2.555998 -1.329832 19 1 0 -1.044758 -1.059908 -1.899776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527070 1.472958 0.000000 4 C 2.874820 2.468669 1.346777 0.000000 5 C 2.468668 2.874823 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832810 2.438088 1.346777 7 C 1.344606 2.489330 3.782674 4.218823 3.674126 8 C 2.489331 1.344606 2.440462 3.674129 4.218826 9 H 3.499636 2.187638 1.090330 2.129749 3.441700 10 H 3.962668 3.470361 2.134039 1.089319 2.184333 11 H 3.470360 3.962671 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922998 3.441700 2.129749 13 H 2.149909 2.788096 4.235613 4.930314 4.606619 14 S 3.103789 3.104010 4.129957 4.884067 4.883845 15 H 2.136461 3.488664 4.663351 4.874596 4.038633 16 O 4.007957 4.008293 5.212883 6.101288 6.101005 17 O 3.563474 3.563799 4.159799 4.654147 4.653782 18 H 3.488662 2.136459 2.696385 4.038632 4.874595 19 H 2.788098 2.149908 3.455827 4.606625 4.930326 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948581 0.000000 9 H 3.922999 4.661401 2.635751 0.000000 10 H 3.393905 5.305864 4.571995 2.492820 0.000000 11 H 2.134039 4.571992 5.305869 4.305673 2.458503 12 H 1.090330 2.635753 4.661399 5.013078 4.305674 13 H 3.455827 1.081556 2.722610 4.942325 6.014497 14 S 4.129488 2.972621 2.972874 4.601663 5.810071 15 H 2.696388 1.080976 4.029447 5.614513 5.933418 16 O 5.212272 3.477241 3.477835 5.590484 7.060396 17 O 4.159064 3.784058 3.784446 4.629095 5.432149 18 H 4.663348 4.029449 1.080976 2.429957 4.758351 19 H 4.235620 2.722601 1.081554 3.716552 5.564987 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564981 3.716558 0.000000 14 S 5.809732 4.600891 2.838487 0.000000 15 H 4.758352 2.429963 1.797243 3.619198 0.000000 16 O 7.059964 5.589452 2.916491 1.406141 4.042412 17 O 5.431587 4.627890 3.971973 1.403703 4.307940 18 H 5.933417 5.614506 3.748287 3.619675 5.110236 19 H 6.014512 4.942332 2.117229 2.838411 3.748277 16 17 18 19 16 O 0.000000 17 O 2.647517 0.000000 18 H 4.043403 4.308661 0.000000 19 H 2.916738 3.971984 1.797242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882835 0.6358956 0.6236265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2777225900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000313 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988137096260E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 36 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 0.000451688 0.000005454 -0.000651901 2 6 0.000451823 -0.000006118 -0.000652037 3 6 0.000212143 0.000010085 -0.000235622 4 6 -0.000133737 -0.000011735 0.000308147 5 6 -0.000133782 0.000011852 0.000307959 6 6 0.000212042 -0.000010359 -0.000235816 7 6 0.000649987 -0.000044665 -0.001019659 8 6 0.000650392 0.000043714 -0.001020323 9 1 0.000021826 0.000001413 -0.000028941 10 1 -0.000038087 0.000002353 0.000056760 11 1 -0.000038084 -0.000002318 0.000056730 12 1 0.000021814 -0.000001442 -0.000028977 13 1 0.000059228 -0.000011532 -0.000088761 14 16 -0.001025764 -0.000001482 0.001843242 15 1 0.000057099 -0.000005721 -0.000103083 16 8 -0.000260811 0.000001229 0.000515185 17 8 -0.001274190 0.000002194 0.001169104 18 1 0.000057143 0.000005630 -0.000103160 19 1 0.000059272 0.000011448 -0.000088847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843242 RMS 0.000467395 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 = 0.003770439 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.86183 # 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 0.760559 0.743787 -0.776077 2 6 0 0.760854 -0.744671 -0.775423 3 6 0 1.881864 -1.416364 -0.095860 4 6 0 2.885018 -0.728520 0.482362 5 6 0 2.884646 0.729591 0.481857 6 6 0 1.881176 1.416524 -0.096899 7 6 0 -0.208319 1.472934 -1.356889 8 6 0 -0.207854 -1.474714 -1.355391 9 1 0 1.862750 -2.506512 -0.091708 10 1 0 3.719068 -1.228313 0.973457 11 1 0 3.718413 1.230150 0.972654 12 1 0 1.861507 2.506665 -0.093505 13 1 0 -1.036485 1.055495 -1.913294 14 16 0 -1.946628 0.000076 0.584021 15 1 0 -0.220819 2.553720 -1.346943 16 8 0 -3.139146 -0.000024 -0.161026 17 8 0 -1.495668 0.001096 1.913364 18 1 0 -0.219927 -2.555494 -1.344480 19 1 0 -1.036307 -1.058094 -1.911980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527108 1.472970 0.000000 4 C 2.874836 2.468675 1.346770 0.000000 5 C 2.468674 2.874838 2.438125 1.458111 0.000000 6 C 1.472971 2.527109 2.832889 2.438125 1.346770 7 C 1.344515 2.489010 3.782473 4.218764 3.674232 8 C 2.489010 1.344515 2.440644 3.674234 4.218768 9 H 3.499661 2.187630 1.090323 2.129752 3.441746 10 H 3.962679 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962682 3.393917 2.184335 1.089315 12 H 2.187632 3.499662 3.923083 3.441746 2.129753 13 H 2.149369 2.786714 4.234373 4.929508 4.606325 14 S 3.119589 3.119807 4.138345 4.887330 4.887110 15 H 2.136550 3.488509 4.663481 4.875005 4.039291 16 O 4.017367 4.017708 5.217357 6.102065 6.101779 17 O 3.588208 3.588542 4.177786 4.665888 4.665519 18 H 3.488507 2.136548 2.697071 4.039290 4.875004 19 H 2.786714 2.149368 3.455774 4.606330 4.929518 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782473 2.947648 0.000000 9 H 3.923083 4.661116 2.636078 0.000000 10 H 3.393917 5.305809 4.572194 2.492846 0.000000 11 H 2.134038 4.572192 5.305813 4.305693 2.458463 12 H 1.090323 2.636080 4.661114 5.013178 4.305694 13 H 3.455774 1.081527 2.720265 4.940813 6.013683 14 S 4.137882 2.993020 2.993269 4.609876 5.810397 15 H 2.697074 1.080903 4.028463 5.614519 5.933864 16 O 5.216738 3.491338 3.491946 5.595199 7.059096 17 O 4.177041 3.810267 3.810674 4.646222 5.439516 18 H 4.663477 4.028464 1.080903 2.430921 4.759193 19 H 4.234379 2.720256 1.081526 3.716966 5.564918 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564913 3.716972 0.000000 14 S 5.810061 4.609114 2.859870 0.000000 15 H 4.759193 2.430927 1.797426 3.637050 0.000000 16 O 7.058660 5.594156 2.933555 1.406127 4.055198 17 O 5.438947 4.645000 3.995737 1.403752 4.332519 18 H 5.933863 5.614513 3.745605 3.637520 5.109214 19 H 6.013696 4.940818 2.113589 2.859796 3.745595 16 17 18 19 16 O 0.000000 17 O 2.646529 0.000000 18 H 4.056209 4.333268 0.000000 19 H 2.933817 3.995767 1.797426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769563 0.6329005 0.6223556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9716557867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100911388890E-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= 36 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 0.000421849 0.000005092 -0.000605534 2 6 0.000421979 -0.000005724 -0.000605662 3 6 0.000198893 0.000010827 -0.000220365 4 6 -0.000124203 -0.000011471 0.000275979 5 6 -0.000124242 0.000011570 0.000275800 6 6 0.000198790 -0.000011090 -0.000220534 7 6 0.000604651 -0.000036838 -0.000936517 8 6 0.000605107 0.000035947 -0.000937224 9 1 0.000020461 0.000001488 -0.000026868 10 1 -0.000035744 0.000002289 0.000051130 11 1 -0.000035738 -0.000002256 0.000051098 12 1 0.000020447 -0.000001515 -0.000026901 13 1 0.000055857 -0.000009375 -0.000083491 14 16 -0.000948425 -0.000001603 0.001720384 15 1 0.000052871 -0.000004655 -0.000093113 16 8 -0.000228945 0.000001254 0.000465214 17 8 -0.001212437 0.000002191 0.001093378 18 1 0.000052923 0.000004572 -0.000093198 19 1 0.000055905 0.000009296 -0.000083576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720384 RMS 0.000435010 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 = 0.003991912 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.10611 # 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 0.765995 0.743787 -0.783977 2 6 0 0.766293 -0.744679 -0.783324 3 6 0 1.884289 -1.416399 -0.098814 4 6 0 2.883597 -0.728533 0.485986 5 6 0 2.883225 0.729606 0.485479 6 6 0 1.883599 1.416555 -0.099855 7 6 0 -0.200471 1.472524 -1.369115 8 6 0 -0.200001 -1.474315 -1.367626 9 1 0 1.865808 -2.506555 -0.095898 10 1 0 3.714764 -1.228292 0.981970 11 1 0 3.714110 1.230135 0.981161 12 1 0 1.864564 2.506704 -0.097702 13 1 0 -1.027913 1.053870 -1.925631 14 16 0 -1.951278 0.000068 0.592381 15 1 0 -0.212685 2.553261 -1.361203 16 8 0 -3.141334 -0.000011 -0.156583 17 8 0 -1.507580 0.001119 1.924223 18 1 0 -0.211783 -2.555049 -1.358754 19 1 0 -1.027728 -1.056480 -1.924332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472982 0.000000 4 C 2.874851 2.468681 1.346762 0.000000 5 C 2.468680 2.874853 2.438156 1.458138 0.000000 6 C 1.472983 2.527140 2.832954 2.438156 1.346762 7 C 1.344433 2.488729 3.782296 4.218711 3.674320 8 C 2.488729 1.344433 2.440799 3.674322 4.218714 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962689 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962692 3.393925 2.184337 1.089311 12 H 2.187625 3.499682 3.923152 3.441784 2.129754 13 H 2.148868 2.785465 4.233250 4.928769 4.606040 14 S 3.135451 3.135666 4.146769 4.890623 4.890406 15 H 2.136633 3.488374 4.663596 4.875371 4.039878 16 O 4.026671 4.027018 5.221721 6.102739 6.102450 17 O 3.613177 3.613519 4.196046 4.677965 4.677590 18 H 3.488372 2.136631 2.697683 4.039877 4.875370 19 H 2.785465 2.148866 3.455705 4.606044 4.928777 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782296 2.946839 0.000000 9 H 3.923153 4.660865 2.636357 0.000000 10 H 3.393925 5.305758 4.572364 2.492869 0.000000 11 H 2.134038 4.572362 5.305762 4.305709 2.458427 12 H 1.090317 2.636359 4.660863 5.013260 4.305709 13 H 3.455706 1.081500 2.718185 4.939451 6.012936 14 S 4.146312 3.013456 3.013703 4.618120 5.810738 15 H 2.697685 1.080835 4.027602 5.614524 5.934262 16 O 5.221094 3.505319 3.505943 5.599814 7.057695 17 O 4.195289 3.836618 3.837048 4.663590 5.447217 18 H 4.663592 4.027602 1.080835 2.431778 4.759942 19 H 4.233254 2.718176 1.081499 3.717316 5.564830 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564826 3.717321 0.000000 14 S 5.810407 4.617368 2.881577 0.000000 15 H 4.759942 2.431782 1.797596 3.654859 0.000000 16 O 7.057253 5.598758 2.950719 1.406123 4.067836 17 O 5.446640 4.662348 4.019918 1.403806 4.357087 18 H 5.934261 5.614518 3.743222 3.655324 5.108311 19 H 6.012946 4.939455 2.110351 2.881507 3.743213 16 17 18 19 16 O 0.000000 17 O 2.645545 0.000000 18 H 4.068870 4.357869 0.000000 19 H 2.950998 4.019968 1.797596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657634 0.6299091 0.6210607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6663928779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102863025442E-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=1.21D-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= 36 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 0.000393994 0.000004885 -0.000562034 2 6 0.000394139 -0.000005488 -0.000562193 3 6 0.000185894 0.000011204 -0.000205031 4 6 -0.000113742 -0.000011030 0.000245688 5 6 -0.000113781 0.000011111 0.000245523 6 6 0.000185790 -0.000011452 -0.000205180 7 6 0.000565052 -0.000030590 -0.000863935 8 6 0.000565542 0.000029759 -0.000864658 9 1 0.000019028 0.000001505 -0.000024684 10 1 -0.000033268 0.000002204 0.000045857 11 1 -0.000033262 -0.000002175 0.000045831 12 1 0.000019016 -0.000001530 -0.000024713 13 1 0.000052935 -0.000007630 -0.000078760 14 16 -0.000886307 -0.000001727 0.001614422 15 1 0.000049243 -0.000003812 -0.000084665 16 8 -0.000199353 0.000001281 0.000417629 17 8 -0.001153208 0.000002197 0.001024499 18 1 0.000049300 0.000003737 -0.000084751 19 1 0.000052987 0.000007553 -0.000078846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614422 RMS 0.000406290 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 = 0.004166045 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.35040 # 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 0.771439 0.743785 -0.791836 2 6 0 0.771739 -0.744686 -0.791186 3 6 0 1.886712 -1.416427 -0.101757 4 6 0 2.882223 -0.728544 0.489446 5 6 0 2.881851 0.729618 0.488938 6 6 0 1.886020 1.416579 -0.102801 7 6 0 -0.192600 1.472168 -1.381232 8 6 0 -0.192123 -1.473971 -1.379754 9 1 0 1.868846 -2.506591 -0.100013 10 1 0 3.710535 -1.228273 0.990205 11 1 0 3.709880 1.230121 0.989391 12 1 0 1.867599 2.506735 -0.101821 13 1 0 -1.019205 1.052422 -1.938121 14 16 0 -1.955954 0.000058 0.600800 15 1 0 -0.204546 2.552857 -1.375144 16 8 0 -3.143379 0.000003 -0.152326 17 8 0 -1.519719 0.001143 1.935162 18 1 0 -0.203634 -2.554658 -1.372710 19 1 0 -1.019011 -1.055044 -1.936836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527164 1.472994 0.000000 4 C 2.874865 2.468689 1.346755 0.000000 5 C 2.468688 2.874867 2.438182 1.458162 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488482 3.782138 4.218662 3.674392 8 C 2.488482 1.344358 2.440930 3.674394 4.218664 9 H 3.499695 2.187618 1.090312 2.129752 3.441815 10 H 3.962698 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962700 3.393930 2.184337 1.089307 12 H 2.187620 3.499696 3.923208 3.441815 2.129753 13 H 2.148402 2.784337 4.232233 4.928089 4.605763 14 S 3.151387 3.151599 4.155249 4.893999 4.893785 15 H 2.136711 3.488256 4.663698 4.875698 4.040402 16 O 4.035837 4.036192 5.225958 6.103322 6.103028 17 O 3.638329 3.638682 4.214535 4.690376 4.689995 18 H 3.488254 2.136709 2.698229 4.040401 4.875697 19 H 2.784336 2.148400 3.455624 4.605766 4.928095 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946139 0.000000 9 H 3.923208 4.660644 2.636595 0.000000 10 H 3.393930 5.305710 4.572506 2.492887 0.000000 11 H 2.134037 4.572504 5.305713 4.305719 2.458394 12 H 1.090312 2.636596 4.660642 5.013326 4.305720 13 H 3.455625 1.081475 2.716339 4.938223 6.012246 14 S 4.154799 3.033971 3.034215 4.626394 5.811156 15 H 2.698231 1.080772 4.026850 5.614528 5.934617 16 O 5.225323 3.519173 3.519815 5.604298 7.056216 17 O 4.213764 3.863111 3.863566 4.681136 5.455269 18 H 4.663695 4.026850 1.080771 2.432539 4.760608 19 H 4.232235 2.716331 1.081473 3.717610 5.564727 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564724 3.717615 0.000000 14 S 5.810829 4.625653 2.903634 0.000000 15 H 4.760608 2.432543 1.797753 3.672679 0.000000 16 O 7.055769 5.603227 2.967956 1.406121 4.080329 17 O 5.454684 4.679873 4.044505 1.403860 4.381672 18 H 5.934617 5.614523 3.741105 3.673138 5.107516 19 H 6.012254 4.938226 2.107466 2.903567 3.741096 16 17 18 19 16 O 0.000000 17 O 2.644595 0.000000 18 H 4.081388 4.382490 0.000000 19 H 2.968256 4.044578 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6547107 0.6269193 0.6197395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3619739388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104684265904E-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= 34 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 0.000368394 0.000004794 -0.000521982 2 6 0.000368543 -0.000005368 -0.000522153 3 6 0.000173518 0.000011298 -0.000190312 4 6 -0.000102950 -0.000010457 0.000217762 5 6 -0.000102988 0.000010523 0.000217612 6 6 0.000173410 -0.000011534 -0.000190436 7 6 0.000530306 -0.000025636 -0.000800302 8 6 0.000530824 0.000024857 -0.000801043 9 1 0.000017607 0.000001477 -0.000022536 10 1 -0.000030778 0.000002104 0.000041036 11 1 -0.000030772 -0.000002079 0.000041011 12 1 0.000017594 -0.000001501 -0.000022562 13 1 0.000050397 -0.000006215 -0.000074488 14 16 -0.000835620 -0.000001858 0.001522047 15 1 0.000046103 -0.000003144 -0.000077452 16 8 -0.000172321 0.000001312 0.000373707 17 8 -0.001097881 0.000002211 0.000962205 18 1 0.000046164 0.000003075 -0.000077540 19 1 0.000050451 0.000006140 -0.000074574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522047 RMS 0.000380838 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 = 0.004294796 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.59468 # 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 0.776882 0.743783 -0.799637 2 6 0 0.777184 -0.744691 -0.798989 3 6 0 1.889128 -1.416449 -0.104676 4 6 0 2.880913 -0.728554 0.492728 5 6 0 2.880539 0.729630 0.492217 6 6 0 1.888435 1.416598 -0.105722 7 6 0 -0.184700 1.471860 -1.393252 8 6 0 -0.184215 -1.473675 -1.391786 9 1 0 1.871846 -2.506618 -0.104019 10 1 0 3.706409 -1.228256 0.998132 11 1 0 3.705754 1.230108 0.997313 12 1 0 1.870596 2.506759 -0.105832 13 1 0 -1.010355 1.051131 -1.950762 14 16 0 -1.960679 0.000047 0.609289 15 1 0 -0.196391 2.552500 -1.388807 16 8 0 -3.145278 0.000019 -0.148271 17 8 0 -1.532064 0.001169 1.946173 18 1 0 -0.195469 -2.554315 -1.386390 19 1 0 -1.010151 -1.053766 -1.949494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527184 1.473006 0.000000 4 C 2.874879 2.468697 1.346747 0.000000 5 C 2.468697 2.874881 2.438203 1.458184 0.000000 6 C 1.473006 2.527186 2.833047 2.438202 1.346747 7 C 1.344290 2.488266 3.781999 4.218616 3.674451 8 C 2.488266 1.344289 2.441040 3.674453 4.218618 9 H 3.499705 2.187614 1.090307 2.129750 3.441840 10 H 3.962706 3.470423 2.134037 1.089302 2.184336 11 H 3.470423 3.962708 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129750 13 H 2.147968 2.783317 4.231309 4.927462 4.605493 14 S 3.167405 3.167614 4.163798 4.897494 4.897284 15 H 2.136783 3.488152 4.663790 4.875991 4.040868 16 O 4.044848 4.045211 5.230059 6.103824 6.103526 17 O 3.663629 3.663994 4.233223 4.703123 4.702735 18 H 3.488150 2.136781 2.698717 4.040867 4.875991 19 H 2.783314 2.147966 3.455533 4.605495 4.927467 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781999 2.945535 0.000000 9 H 3.923252 4.660449 2.636797 0.000000 10 H 3.393932 5.305664 4.572624 2.492904 0.000000 11 H 2.134037 4.572622 5.305666 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455535 1.081451 2.714702 4.937116 6.011608 14 S 4.163356 3.054588 3.054829 4.634698 5.811696 15 H 2.698719 1.080713 4.026195 5.614532 5.934934 16 O 5.229414 3.532890 3.533552 5.608629 7.054680 17 O 4.232437 3.889740 3.890222 4.698818 5.463686 18 H 4.663788 4.026195 1.080712 2.433216 4.761200 19 H 4.231311 2.714694 1.081450 3.717857 5.564610 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717862 0.000000 14 S 5.811374 4.633969 2.926048 0.000000 15 H 4.761200 2.433219 1.797899 3.690545 0.000000 16 O 7.054227 5.607543 2.985248 1.406120 4.092679 17 O 5.463091 4.697532 4.069484 1.403912 4.406292 18 H 5.934934 5.614528 3.739224 3.690998 5.106816 19 H 6.011615 4.937117 2.104897 2.925986 3.739215 16 17 18 19 16 O 0.000000 17 O 2.643701 0.000000 18 H 4.093767 4.407148 0.000000 19 H 2.985570 4.069582 1.797899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6438054 0.6239296 0.6183898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0584560237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106389488859E-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=6.33D-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= 34 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 0.000345149 0.000004773 -0.000485613 2 6 0.000345300 -0.000005321 -0.000485794 3 6 0.000162053 0.000011185 -0.000176701 4 6 -0.000092321 -0.000009801 0.000192495 5 6 -0.000092358 0.000009853 0.000192361 6 6 0.000161941 -0.000011409 -0.000176803 7 6 0.000499710 -0.000021715 -0.000744333 8 6 0.000500254 0.000020985 -0.000745090 9 1 0.000016256 0.000001421 -0.000020519 10 1 -0.000028365 0.000001998 0.000036703 11 1 -0.000028360 -0.000001975 0.000036682 12 1 0.000016243 -0.000001443 -0.000020541 13 1 0.000048173 -0.000005068 -0.000070601 14 16 -0.000793416 -0.000002000 0.001440676 15 1 0.000043362 -0.000002615 -0.000071251 16 8 -0.000148011 0.000001349 0.000334213 17 8 -0.001047267 0.000002236 0.000906143 18 1 0.000043426 0.000002551 -0.000071341 19 1 0.000048231 0.000004996 -0.000070687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440676 RMS 0.000358302 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 = 0.004381483 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.83896 # 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 0.782320 0.743778 -0.807368 2 6 0 0.782625 -0.744695 -0.806723 3 6 0 1.891535 -1.416466 -0.107563 4 6 0 2.879677 -0.728563 0.495822 5 6 0 2.879303 0.729640 0.495310 6 6 0 1.890840 1.416611 -0.108610 7 6 0 -0.176769 1.471594 -1.405180 8 6 0 -0.176275 -1.473421 -1.403726 9 1 0 1.874797 -2.506640 -0.107902 10 1 0 3.702405 -1.228240 1.005734 11 1 0 3.701750 1.230097 1.004911 12 1 0 1.873544 2.506776 -0.109719 13 1 0 -1.001364 1.049979 -1.963545 14 16 0 -1.965462 0.000034 0.617852 15 1 0 -0.188216 2.552186 -1.402220 16 8 0 -3.147029 0.000035 -0.144424 17 8 0 -1.544606 0.001196 1.957246 18 1 0 -0.187281 -2.554015 -1.399821 19 1 0 -1.001150 -1.052627 -1.962295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527200 1.473018 0.000000 4 C 2.874891 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344227 2.488076 3.781875 4.218573 3.674498 8 C 2.488076 1.344226 2.441131 3.674499 4.218575 9 H 3.499711 2.187610 1.090302 2.129747 3.441860 10 H 3.962713 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962715 3.393932 2.184336 1.089297 12 H 2.187612 3.499712 3.923284 3.441860 2.129747 13 H 2.147565 2.782393 4.230472 4.926884 4.605233 14 S 3.183506 3.183711 4.172424 4.901134 4.900928 15 H 2.136850 3.488062 4.663872 4.876254 4.041283 16 O 4.053693 4.054065 5.234019 6.104257 6.103954 17 O 3.689052 3.689429 4.252090 4.716205 4.715810 18 H 3.488060 2.136848 2.699152 4.041283 4.876253 19 H 2.782390 2.147562 3.455436 4.605234 4.926887 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945015 0.000000 9 H 3.923284 4.660278 2.636968 0.000000 10 H 3.393931 5.305619 4.572721 2.492918 0.000000 11 H 2.134036 4.572719 5.305622 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305730 13 H 3.455437 1.081429 2.713249 4.936118 6.011019 14 S 4.171990 3.075316 3.075555 4.643029 5.812386 15 H 2.699154 1.080657 4.025625 5.614535 5.935217 16 O 5.233363 3.546467 3.547152 5.612797 7.053103 17 O 4.251288 3.916498 3.917010 4.716609 5.472478 18 H 4.663870 4.025626 1.080656 2.433817 4.761726 19 H 4.230472 2.713241 1.081427 3.718064 5.564483 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718068 0.000000 14 S 5.812070 4.642315 2.948810 0.000000 15 H 4.761726 2.433820 1.798033 3.708474 0.000000 16 O 7.052644 5.611693 3.002575 1.406116 4.104887 17 O 5.471872 4.715297 4.094834 1.403959 4.430955 18 H 5.935216 5.614531 3.737551 3.708921 5.106201 19 H 6.011024 4.936118 2.102607 2.948754 3.737543 16 17 18 19 16 O 0.000000 17 O 2.642873 0.000000 18 H 4.106007 4.431854 0.000000 19 H 3.002923 4.094960 1.798033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330553 0.6209390 0.6170100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7559157900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107991808918E-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=1.16D-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= 34 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 0.000324261 0.000004797 -0.000452959 2 6 0.000324414 -0.000005319 -0.000453151 3 6 0.000151673 0.000010933 -0.000164453 4 6 -0.000082223 -0.000009127 0.000169993 5 6 -0.000082260 0.000009167 0.000169873 6 6 0.000151557 -0.000011147 -0.000164533 7 6 0.000472662 -0.000018626 -0.000694986 8 6 0.000473229 0.000017939 -0.000695757 9 1 0.000015016 0.000001348 -0.000018697 10 1 -0.000026088 0.000001889 0.000032861 11 1 -0.000026083 -0.000001869 0.000032841 12 1 0.000015002 -0.000001369 -0.000018714 13 1 0.000046220 -0.000004133 -0.000067039 14 16 -0.000757502 -0.000002154 0.001368441 15 1 0.000040951 -0.000002189 -0.000065874 16 8 -0.000126434 0.000001394 0.000299453 17 8 -0.001001694 0.000002269 0.000855791 18 1 0.000041018 0.000002130 -0.000065966 19 1 0.000046280 0.000004065 -0.000067125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368441 RMS 0.000338360 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 = 0.004437835 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.08324 # 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 0.787750 0.743773 -0.815022 2 6 0 0.788058 -0.744698 -0.814381 3 6 0 1.893933 -1.416479 -0.110415 4 6 0 2.878523 -0.728571 0.498729 5 6 0 2.878149 0.729648 0.498214 6 6 0 1.893235 1.416621 -0.111464 7 6 0 -0.168808 1.471364 -1.417017 8 6 0 -0.168305 -1.473204 -1.415578 9 1 0 1.877697 -2.506655 -0.111656 10 1 0 3.698535 -1.228225 1.013009 11 1 0 3.697879 1.230086 1.012181 12 1 0 1.876441 2.506787 -0.113476 13 1 0 -0.992239 1.048953 -1.976458 14 16 0 -1.970310 0.000019 0.626485 15 1 0 -0.180019 2.551910 -1.415403 16 8 0 -3.148636 0.000054 -0.140780 17 8 0 -1.557337 0.001227 1.968375 18 1 0 -0.179071 -2.553751 -1.413023 19 1 0 -0.992013 -1.051613 -1.975227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344169 2.487910 3.781765 4.218534 3.674534 8 C 2.487909 1.344169 2.441207 3.674536 4.218535 9 H 3.499713 2.187608 1.090297 2.129743 3.441875 10 H 3.962719 3.470451 2.134037 1.089292 2.184334 11 H 3.470450 3.962721 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923306 3.441875 2.129743 13 H 2.147191 2.781558 4.229711 4.926351 4.604982 14 S 3.199689 3.199890 4.181132 4.904931 4.904729 15 H 2.136912 3.487983 4.663945 4.876488 4.041653 16 O 4.062370 4.062752 5.237841 6.104630 6.104322 17 O 3.714580 3.714971 4.271126 4.729621 4.729218 18 H 3.487981 2.136910 2.699540 4.041653 4.876487 19 H 2.781554 2.147188 3.455334 4.604983 4.926353 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944568 0.000000 9 H 3.923306 4.660128 2.637112 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572799 5.305579 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305730 13 H 3.455336 1.081408 2.711960 4.935217 6.010475 14 S 4.180707 3.096154 3.096389 4.651390 5.813243 15 H 2.699542 1.080605 4.025131 5.614538 5.935469 16 O 5.237173 3.559902 3.560613 5.616802 7.051499 17 O 4.270306 3.943373 3.943918 4.734496 5.481648 18 H 4.663943 4.025130 1.080604 2.434352 4.762193 19 H 4.229711 2.711951 1.081407 3.718236 5.564350 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718240 0.000000 14 S 5.812934 4.650691 2.971901 0.000000 15 H 4.762193 2.434354 1.798156 3.726472 0.000000 16 O 7.051033 5.615679 3.019925 1.406110 4.116954 17 O 5.481031 4.733156 4.120530 1.404000 4.455664 18 H 5.935468 5.614534 3.736064 3.726912 5.105662 19 H 6.010478 4.935216 2.100566 2.971851 3.736056 16 17 18 19 16 O 0.000000 17 O 2.642114 0.000000 18 H 4.118111 4.456611 0.000000 19 H 3.020301 4.120686 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224682 0.6179473 0.6155989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4544449206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109503057262E-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=6.34D-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= 32 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 0.000305647 0.000004845 -0.000423893 2 6 0.000305804 -0.000005345 -0.000424096 3 6 0.000142440 0.000010602 -0.000153653 4 6 -0.000072890 -0.000008469 0.000150189 5 6 -0.000072927 0.000008499 0.000150083 6 6 0.000142318 -0.000010806 -0.000153709 7 6 0.000448670 -0.000016192 -0.000651362 8 6 0.000449260 0.000015546 -0.000652147 9 1 0.000013906 0.000001270 -0.000017089 10 1 -0.000023990 0.000001782 0.000029491 11 1 -0.000023985 -0.000001764 0.000029473 12 1 0.000013891 -0.000001289 -0.000017105 13 1 0.000044488 -0.000003373 -0.000063756 14 16 -0.000726316 -0.000002323 0.001303899 15 1 0.000038815 -0.000001847 -0.000061192 16 8 -0.000107476 0.000001449 0.000269379 17 8 -0.000961087 0.000002316 0.000810618 18 1 0.000038885 0.000001792 -0.000061285 19 1 0.000044550 0.000003308 -0.000063844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303899 RMS 0.000320710 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 = 0.004476471 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.32753 # 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 0.793172 0.743766 -0.822599 2 6 0 0.793484 -0.744699 -0.821961 3 6 0 1.896323 -1.416489 -0.113233 4 6 0 2.877455 -0.728578 0.501451 5 6 0 2.877080 0.729656 0.500935 6 6 0 1.895624 1.416626 -0.114283 7 6 0 -0.160821 1.471166 -1.428764 8 6 0 -0.160307 -1.473018 -1.427340 9 1 0 1.880547 -2.506665 -0.115285 10 1 0 3.694804 -1.228210 1.019963 11 1 0 3.694147 1.230077 1.019130 12 1 0 1.879287 2.506793 -0.117109 13 1 0 -0.982987 1.048036 -1.989482 14 16 0 -1.975224 0.000002 0.635184 15 1 0 -0.171804 2.551666 -1.428370 16 8 0 -3.150104 0.000074 -0.137328 17 8 0 -1.570253 0.001259 1.979549 18 1 0 -0.170840 -2.553521 -1.426011 19 1 0 -0.982749 -1.050710 -1.988271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473041 0.000000 4 C 2.874915 2.468727 1.346728 0.000000 5 C 2.468727 2.874917 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487763 3.781668 4.218497 3.674563 8 C 2.487763 1.344116 2.441270 3.674564 4.218499 9 H 3.499711 2.187606 1.090293 2.129738 3.441886 10 H 3.962725 3.470464 2.134037 1.089287 2.184331 11 H 3.470464 3.962727 3.393925 2.184332 1.089287 12 H 2.187608 3.499712 3.923320 3.441886 2.129738 13 H 2.146843 2.780801 4.229021 4.925862 4.604743 14 S 3.215949 3.216146 4.189922 4.908890 4.908693 15 H 2.136970 3.487913 4.664010 4.876698 4.041983 16 O 4.070885 4.071277 5.241533 6.104952 6.104639 17 O 3.740204 3.740610 4.290326 4.743368 4.742956 18 H 3.487911 2.136968 2.699887 4.041983 4.876698 19 H 2.780796 2.146840 3.455230 4.604743 4.925862 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781668 2.944184 0.000000 9 H 3.923320 4.659994 2.637233 0.000000 10 H 3.393924 5.305538 4.572866 2.492942 0.000000 11 H 2.134037 4.572864 5.305540 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455232 1.081388 2.710815 4.934404 6.009973 14 S 4.189508 3.117092 3.117325 4.659780 5.814273 15 H 2.699888 1.080556 4.024700 5.614539 5.935693 16 O 5.240851 3.573197 3.573936 5.620648 7.049877 17 O 4.289486 3.970356 3.970936 4.752477 5.491195 18 H 4.664007 4.024700 1.080555 2.434827 4.762608 19 H 4.229019 2.710806 1.081387 3.718379 5.564213 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718382 0.000000 14 S 5.813971 4.659098 2.995293 0.000000 15 H 4.762607 2.434829 1.798269 3.744538 0.000000 16 O 7.049403 5.619504 3.037284 1.406101 4.128884 17 O 5.490565 4.751105 4.146544 1.404037 4.480418 18 H 5.935693 5.614536 3.734741 3.744970 5.105188 19 H 6.009975 4.934401 2.098746 2.995249 3.734733 16 17 18 19 16 O 0.000000 17 O 2.641420 0.000000 18 H 4.130081 4.481416 0.000000 19 H 3.037691 4.146732 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120511 0.6149550 0.6141556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1541458332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110933765967E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-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 0.000289143 0.000004893 -0.000398145 2 6 0.000289304 -0.000005370 -0.000398370 3 6 0.000134349 0.000010230 -0.000144267 4 6 -0.000064459 -0.000007861 0.000132918 5 6 -0.000064493 0.000007879 0.000132817 6 6 0.000134214 -0.000010426 -0.000144303 7 6 0.000427320 -0.000014276 -0.000612720 8 6 0.000427926 0.000013670 -0.000613504 9 1 0.000012929 0.000001193 -0.000015698 10 1 -0.000022100 0.000001681 0.000026556 11 1 -0.000022094 -0.000001666 0.000026540 12 1 0.000012917 -0.000001212 -0.000015709 13 1 0.000042938 -0.000002754 -0.000060721 14 16 -0.000698744 -0.000002505 0.001245950 15 1 0.000036909 -0.000001571 -0.000057088 16 8 -0.000090930 0.000001511 0.000243694 17 8 -0.000925111 0.000002372 0.000770043 18 1 0.000036981 0.000001519 -0.000057184 19 1 0.000043002 0.000002692 -0.000060808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245950 RMS 0.000305069 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 = 0.004509524 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.57181 # 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 0.798587 0.743757 -0.830099 2 6 0 0.798903 -0.744699 -0.829466 3 6 0 1.898710 -1.416494 -0.116022 4 6 0 2.876471 -0.728584 0.503997 5 6 0 2.876096 0.729662 0.503479 6 6 0 1.898007 1.416628 -0.117072 7 6 0 -0.152809 1.470994 -1.440420 8 6 0 -0.152284 -1.472859 -1.439011 9 1 0 1.883351 -2.506671 -0.118802 10 1 0 3.691208 -1.228197 1.026611 11 1 0 3.690552 1.230068 1.025773 12 1 0 1.882087 2.506795 -0.120629 13 1 0 -0.973619 1.047216 -2.002597 14 16 0 -1.980198 -0.000017 0.643941 15 1 0 -0.163573 2.551451 -1.441131 16 8 0 -3.151443 0.000097 -0.134053 17 8 0 -1.583351 0.001294 1.990760 18 1 0 -0.162592 -2.553319 -1.438794 19 1 0 -0.973368 -1.049903 -2.001406 --------------------------------------------------------------------- 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 2.874927 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458246 0.000000 6 C 1.473053 2.527226 2.833122 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218464 3.674586 8 C 2.487633 1.344068 2.441322 3.674587 4.218466 9 H 3.499706 2.187605 1.090289 2.129733 3.441894 10 H 3.962731 3.470478 2.134038 1.089282 2.184328 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146521 2.780114 4.228393 4.925411 4.604515 14 S 3.232282 3.232473 4.198795 4.913006 4.912815 15 H 2.137023 3.487851 4.664066 4.876886 4.042277 16 O 4.079246 4.079651 5.245102 6.105230 6.104910 17 O 3.765917 3.766339 4.309687 4.757436 4.757014 18 H 3.487849 2.137021 2.700197 4.042277 4.876886 19 H 2.780109 2.146518 3.455126 4.604515 4.925411 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943853 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393918 5.305501 4.572919 2.492953 0.000000 11 H 2.134037 4.572917 5.305503 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 3.455128 1.081370 2.709796 4.933668 6.009511 14 S 4.198393 3.138119 3.138347 4.668202 5.815472 15 H 2.700198 1.080511 4.024326 5.614540 5.935893 16 O 5.244406 3.586355 3.587125 5.624346 7.048243 17 O 4.308825 3.997433 3.998051 4.770552 5.501110 18 H 4.664064 4.024325 1.080510 2.435250 4.762977 19 H 4.228390 2.709787 1.081369 3.718497 5.564077 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564077 3.718499 0.000000 14 S 5.815179 4.667539 3.018950 0.000000 15 H 4.762977 2.435251 1.798372 3.762665 0.000000 16 O 7.047760 5.623179 3.054641 1.406090 4.140680 17 O 5.500466 4.769146 4.172844 1.404069 4.505213 18 H 5.935893 5.614537 3.733563 3.763088 5.104771 19 H 6.009512 4.933665 2.097119 3.018913 3.733554 16 17 18 19 16 O 0.000000 17 O 2.640785 0.000000 18 H 4.141921 4.506268 0.000000 19 H 3.055081 4.173067 1.798374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6018098 0.6126818 0.6119608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8551274959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112293180496E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-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 0.000274584 0.000004937 -0.000375443 2 6 0.000274744 -0.000005394 -0.000375664 3 6 0.000127267 0.000009850 -0.000136159 4 6 -0.000056949 -0.000007290 0.000117921 5 6 -0.000056987 0.000007300 0.000117845 6 6 0.000127135 -0.000010037 -0.000136177 7 6 0.000408201 -0.000012764 -0.000578340 8 6 0.000408828 0.000012190 -0.000579149 9 1 0.000012087 0.000001123 -0.000014506 10 1 -0.000020412 0.000001587 0.000024020 11 1 -0.000020408 -0.000001573 0.000024006 12 1 0.000012071 -0.000001140 -0.000014516 13 1 0.000041540 -0.000002253 -0.000057906 14 16 -0.000674028 -0.000002703 0.001193720 15 1 0.000035205 -0.000001347 -0.000053491 16 8 -0.000076535 0.000001582 0.000221914 17 8 -0.000893229 0.000002440 0.000733504 18 1 0.000035279 0.000001300 -0.000053586 19 1 0.000041606 0.000002195 -0.000057993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193720 RMS 0.000291169 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 = 0.004542494 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81609 # 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 0.803997 0.743748 -0.837527 2 6 0 0.804317 -0.744698 -0.836897 3 6 0 1.901094 -1.416497 -0.118785 4 6 0 2.875570 -0.728589 0.506378 5 6 0 2.875193 0.729668 0.505858 6 6 0 1.900389 1.416627 -0.119836 7 6 0 -0.144777 1.470846 -1.451983 8 6 0 -0.144241 -1.472722 -1.450591 9 1 0 1.886117 -2.506674 -0.122219 10 1 0 3.687744 -1.228185 1.032971 11 1 0 3.687087 1.230060 1.032129 12 1 0 1.884848 2.506793 -0.124047 13 1 0 -0.964149 1.046481 -2.015782 14 16 0 -1.985230 -0.000039 0.652750 15 1 0 -0.155332 2.551260 -1.453697 16 8 0 -3.152659 0.000122 -0.130937 17 8 0 -1.596626 0.001333 2.002001 18 1 0 -0.154334 -2.553141 -1.451384 19 1 0 -0.963883 -1.049182 -2.014614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473065 0.000000 4 C 2.874938 2.468752 1.346718 0.000000 5 C 2.468752 2.874940 2.438252 1.458257 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487518 3.781502 4.218434 3.674603 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187604 1.090285 2.129727 3.441898 10 H 3.962736 3.470493 2.134039 1.089277 2.184325 11 H 3.470492 3.962738 3.393912 2.184326 1.089277 12 H 2.187606 3.499700 3.923328 3.441898 2.129727 13 H 2.146223 2.779490 4.227822 4.924998 4.604301 14 S 3.248682 3.248868 4.207748 4.917274 4.917089 15 H 2.137072 3.487795 4.664116 4.877056 4.042541 16 O 4.087466 4.087884 5.248559 6.105467 6.105141 17 O 3.791714 3.792154 4.329206 4.771814 4.771382 18 H 3.487793 2.137070 2.700474 4.042541 4.877055 19 H 2.779484 2.146219 3.455022 4.604299 4.924996 6 7 8 9 10 6 C 0.000000 7 C 2.441364 0.000000 8 C 3.781502 2.943568 0.000000 9 H 3.923327 4.659771 2.637419 0.000000 10 H 3.393911 5.305467 4.572962 2.492962 0.000000 11 H 2.134038 4.572961 5.305469 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013467 4.305716 13 H 3.455024 1.081353 2.708888 4.933002 6.009085 14 S 4.207359 3.159220 3.159444 4.676657 5.816833 15 H 2.700475 1.080468 4.023999 5.614539 5.936073 16 O 5.247847 3.599381 3.600185 5.627909 7.046597 17 O 4.328322 4.024592 4.025252 4.788727 5.511379 18 H 4.664114 4.023998 1.080467 2.435627 4.763306 19 H 4.227818 2.708879 1.081351 3.718593 5.563941 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563942 3.718595 0.000000 14 S 5.816550 4.676016 3.042840 0.000000 15 H 4.763306 2.435627 1.798467 3.780843 0.000000 16 O 7.046104 5.626715 3.071984 1.406078 4.152345 17 O 5.510721 4.787283 4.199398 1.404099 4.530045 18 H 5.936072 5.614536 3.732509 3.781256 5.104402 19 H 6.009085 4.932997 2.095663 3.042808 3.732501 16 17 18 19 16 O 0.000000 17 O 2.640201 0.000000 18 H 4.153635 4.531160 0.000000 19 H 3.072461 4.199660 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917490 0.6111743 0.6089687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5574988624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113589295293E-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=1.77D-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= 30 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 0.000261679 0.000004968 -0.000355364 2 6 0.000261840 -0.000005409 -0.000355597 3 6 0.000121144 0.000009481 -0.000129174 4 6 -0.000050375 -0.000006805 0.000104945 5 6 -0.000050413 0.000006809 0.000104878 6 6 0.000121009 -0.000009660 -0.000129172 7 6 0.000391026 -0.000011573 -0.000547673 8 6 0.000391673 0.000011031 -0.000548494 9 1 0.000011360 0.000001059 -0.000013499 10 1 -0.000018922 0.000001504 0.000021822 11 1 -0.000018918 -0.000001490 0.000021809 12 1 0.000011342 -0.000001076 -0.000013506 13 1 0.000040261 -0.000001847 -0.000055287 14 16 -0.000651545 -0.000002923 0.001146413 15 1 0.000033664 -0.000001167 -0.000050306 16 8 -0.000063995 0.000001664 0.000203555 17 8 -0.000864903 0.000002521 0.000700429 18 1 0.000033743 0.000001124 -0.000050405 19 1 0.000040330 0.000001791 -0.000055375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146413 RMS 0.000278758 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 = 0.004590127 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.06037 # 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 0.809404 0.743738 -0.844886 2 6 0 0.809728 -0.744696 -0.844261 3 6 0 1.903481 -1.416498 -0.121530 4 6 0 2.874746 -0.728594 0.508604 5 6 0 2.874369 0.729673 0.508083 6 6 0 1.902772 1.416623 -0.122581 7 6 0 -0.136730 1.470716 -1.463453 8 6 0 -0.136180 -1.472604 -1.462079 9 1 0 1.888850 -2.506673 -0.125551 10 1 0 3.684402 -1.228174 1.039065 11 1 0 3.683744 1.230052 1.038219 12 1 0 1.887576 2.506789 -0.127381 13 1 0 -0.954587 1.045821 -2.029017 14 16 0 -1.990313 -0.000063 0.661602 15 1 0 -0.147086 2.551091 -1.466076 16 8 0 -3.153759 0.000149 -0.127962 17 8 0 -1.610076 0.001374 2.013264 18 1 0 -0.146068 -2.552984 -1.463788 19 1 0 -0.954305 -1.048534 -2.027873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874949 2.468765 1.346714 0.000000 5 C 2.468765 2.874951 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346714 7 C 1.343983 2.487415 3.781431 4.218407 3.674617 8 C 2.487414 1.343983 2.441400 3.674618 4.218408 9 H 3.499689 2.187604 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923323 3.441900 2.129721 13 H 2.145946 2.778921 4.227300 4.924617 4.604099 14 S 3.265144 3.265323 4.216778 4.921683 4.921505 15 H 2.137118 3.487744 4.664160 4.877208 4.042778 16 O 4.095555 4.095987 5.251915 6.105666 6.105332 17 O 3.817592 3.818052 4.348884 4.786490 4.786046 18 H 3.487742 2.137116 2.700724 4.042778 4.877208 19 H 2.778915 2.145942 3.454921 4.604097 4.924615 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781431 2.943320 0.000000 9 H 3.923323 4.659676 2.637490 0.000000 10 H 3.393903 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572997 5.305437 4.305708 2.458226 12 H 1.090282 2.637490 4.659675 5.013463 4.305708 13 H 3.454923 1.081336 2.708075 4.932396 6.008693 14 S 4.216404 3.180381 3.180599 4.685148 5.818344 15 H 2.700724 1.080428 4.023711 5.614536 5.936234 16 O 5.251185 3.612280 3.613123 5.631347 7.044940 17 O 4.347973 4.051824 4.052529 4.807007 5.521988 18 H 4.664158 4.023710 1.080426 2.435963 4.763602 19 H 4.227296 2.708066 1.081335 3.718673 5.563810 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563811 3.718674 0.000000 14 S 5.818071 4.684531 3.066926 0.000000 15 H 4.763601 2.435963 1.798555 3.799064 0.000000 16 O 7.044437 5.630125 3.089304 1.406065 4.163885 17 O 5.521313 4.805522 4.226177 1.404127 4.554909 18 H 5.936233 5.614534 3.731565 3.799464 5.104075 19 H 6.008692 4.932391 2.094355 3.066901 3.731557 16 17 18 19 16 O 0.000000 17 O 2.639660 0.000000 18 H 4.165228 4.556090 0.000000 19 H 3.089822 4.226480 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818716 0.6096356 0.6059778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2613658623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114828916244E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 30 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 0.000250239 0.000004974 -0.000337553 2 6 0.000250407 -0.000005402 -0.000337799 3 6 0.000115807 0.000009132 -0.000123175 4 6 -0.000044663 -0.000006369 0.000093724 5 6 -0.000044704 0.000006367 0.000093670 6 6 0.000115668 -0.000009304 -0.000123159 7 6 0.000375450 -0.000010630 -0.000520141 8 6 0.000376120 0.000010120 -0.000520980 9 1 0.000010736 0.000001006 -0.000012642 10 1 -0.000017616 0.000001426 0.000019918 11 1 -0.000017611 -0.000001415 0.000019904 12 1 0.000010718 -0.000001021 -0.000012648 13 1 0.000039079 -0.000001515 -0.000052842 14 16 -0.000630840 -0.000003161 0.001103339 15 1 0.000032270 -0.000001022 -0.000047477 16 8 -0.000053025 0.000001755 0.000188077 17 8 -0.000839535 0.000002617 0.000670289 18 1 0.000032349 0.000000980 -0.000047576 19 1 0.000039151 0.000001462 -0.000052930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103339 RMS 0.000267602 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 = 0.004653467 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30466 # 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 0.814810 0.743727 -0.852183 2 6 0 0.815138 -0.744693 -0.851563 3 6 0 1.905872 -1.416497 -0.124262 4 6 0 2.873994 -0.728598 0.510688 5 6 0 2.873616 0.729677 0.510166 6 6 0 1.905160 1.416618 -0.125313 7 6 0 -0.128670 1.470601 -1.474829 8 6 0 -0.128107 -1.472502 -1.473475 9 1 0 1.891558 -2.506671 -0.128813 10 1 0 3.681172 -1.228163 1.044915 11 1 0 3.680514 1.230045 1.044065 12 1 0 1.890280 2.506782 -0.130644 13 1 0 -0.944946 1.045224 -2.042284 14 16 0 -1.995442 -0.000091 0.670491 15 1 0 -0.138839 2.550938 -1.478277 16 8 0 -3.154752 0.000179 -0.125110 17 8 0 -1.623697 0.001419 2.024541 18 1 0 -0.137801 -2.552844 -1.476017 19 1 0 -0.944647 -1.047951 -2.041165 --------------------------------------------------------------------- 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 2.874960 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527223 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218382 3.674629 8 C 2.487321 1.343946 2.441430 3.674630 4.218384 9 H 3.499676 2.187604 1.090278 2.129715 3.441900 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499678 3.923314 3.441901 2.129715 13 H 2.145689 2.778402 4.226823 4.924267 4.603909 14 S 3.281663 3.281835 4.225883 4.926222 4.926051 15 H 2.137160 3.487697 4.664197 4.877346 4.042991 16 O 4.103525 4.103973 5.255177 6.105828 6.105486 17 O 3.843550 3.844031 4.368718 4.801448 4.800991 18 H 3.487695 2.137158 2.700949 4.042992 4.877346 19 H 2.778394 2.145685 3.454822 4.603907 4.924264 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659590 2.637550 0.000000 10 H 3.393894 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305699 2.458208 12 H 1.090278 2.637549 4.659590 5.013453 4.305699 13 H 3.454825 1.081321 2.707344 4.931844 6.008332 14 S 4.225525 3.201589 3.201800 4.693676 5.819991 15 H 2.700949 1.080390 4.023457 5.614532 5.936379 16 O 5.254427 3.625059 3.625942 5.634674 7.043269 17 O 4.367779 4.079117 4.079871 4.825398 5.532917 18 H 4.664196 4.023456 1.080389 2.436266 4.763867 19 H 4.226818 2.707334 1.081320 3.718738 5.563683 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563684 3.718739 0.000000 14 S 5.819730 4.693086 3.091177 0.000000 15 H 4.763867 2.436265 1.798635 3.817319 0.000000 16 O 7.042755 5.633421 3.106592 1.406052 4.175304 17 O 5.532225 4.823868 4.253151 1.404153 4.579802 18 H 5.936379 5.614530 3.730715 3.817706 5.103783 19 H 6.008329 4.931838 2.093176 3.091158 3.730707 16 17 18 19 16 O 0.000000 17 O 2.639153 0.000000 18 H 4.176705 4.581054 0.000000 19 H 3.107154 4.253498 1.798637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721797 0.6080662 0.6029894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9668301764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116017746026E-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= 29 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 0.000239995 0.000004973 -0.000321653 2 6 0.000240165 -0.000005385 -0.000321906 3 6 0.000111141 0.000008810 -0.000117958 4 6 -0.000039734 -0.000006012 0.000083974 5 6 -0.000039778 0.000006004 0.000083931 6 6 0.000111003 -0.000008977 -0.000117931 7 6 0.000361221 -0.000009878 -0.000495250 8 6 0.000361915 0.000009395 -0.000496108 9 1 0.000010198 0.000000958 -0.000011920 10 1 -0.000016472 0.000001362 0.000018257 11 1 -0.000016470 -0.000001352 0.000018248 12 1 0.000010180 -0.000000973 -0.000011923 13 1 0.000037971 -0.000001250 -0.000050550 14 16 -0.000611532 -0.000003415 0.001063854 15 1 0.000030988 -0.000000905 -0.000044943 16 8 -0.000043340 0.000001855 0.000174977 17 8 -0.000816571 0.000002722 0.000642590 18 1 0.000031072 0.000000867 -0.000045049 19 1 0.000038047 0.000001200 -0.000050641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063854 RMS 0.000257489 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 = 0.004737900 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54894 # 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 0.820216 0.743715 -0.859422 2 6 0 0.820550 -0.744690 -0.858808 3 6 0 1.908269 -1.416494 -0.126987 4 6 0 2.873308 -0.728601 0.512641 5 6 0 2.872928 0.729681 0.512118 6 6 0 1.907554 1.416611 -0.128037 7 6 0 -0.120603 1.470499 -1.486113 8 6 0 -0.120024 -1.472412 -1.484780 9 1 0 1.894248 -2.506666 -0.132019 10 1 0 3.678043 -1.228153 1.050543 11 1 0 3.677384 1.230038 1.049689 12 1 0 1.892964 2.506773 -0.133851 13 1 0 -0.935238 1.044682 -2.055565 14 16 0 -2.000609 -0.000121 0.679412 15 1 0 -0.130596 2.550800 -1.490309 16 8 0 -3.155641 0.000212 -0.122367 17 8 0 -1.637485 0.001467 2.035826 18 1 0 -0.129536 -2.552718 -1.488079 19 1 0 -0.934920 -1.047423 -2.054472 --------------------------------------------------------------------- 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 2.874970 2.468794 1.346707 0.000000 5 C 2.468794 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346707 7 C 1.343912 2.487236 3.781306 4.218360 3.674638 8 C 2.487235 1.343912 2.441455 3.674639 4.218361 9 H 3.499662 2.187604 1.090274 2.129709 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470536 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145450 2.777925 4.226385 4.923945 4.603732 14 S 3.298235 3.298399 4.235058 4.930878 4.930716 15 H 2.137199 3.487653 4.664230 4.877471 4.043186 16 O 4.111385 4.111851 5.258352 6.105950 6.105600 17 O 3.869585 3.870089 4.388707 4.816673 4.816203 18 H 3.487651 2.137197 2.701153 4.043186 4.877471 19 H 2.777917 2.145446 3.454727 4.603729 4.923941 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 4.659511 2.637600 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573053 5.305381 4.305690 2.458192 12 H 1.090275 2.637599 4.659511 5.013439 4.305690 13 H 3.454730 1.081307 2.706683 4.931338 6.007998 14 S 4.234719 3.222832 3.223036 4.702244 5.821759 15 H 2.701153 1.080355 4.023229 5.614527 5.936510 16 O 5.257582 3.637720 3.638648 5.637900 7.041579 17 O 4.387737 4.106464 4.107271 4.843906 5.544149 18 H 4.664228 4.023228 1.080354 2.436539 4.764108 19 H 4.226379 2.706673 1.081306 3.718792 5.563561 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563563 3.718793 0.000000 14 S 5.821512 4.701683 3.115562 0.000000 15 H 4.764107 2.436538 1.798709 3.835602 0.000000 16 O 7.041053 5.636612 3.123838 1.406041 4.186605 17 O 5.543436 4.842327 4.280295 1.404180 4.604720 18 H 5.936510 5.614525 3.729945 3.835972 5.103519 19 H 6.007994 4.931331 2.092105 3.115551 3.729936 16 17 18 19 16 O 0.000000 17 O 2.638674 0.000000 18 H 4.188071 4.606049 0.000000 19 H 3.124447 4.280690 1.798711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626741 0.6064670 0.6000049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6739900767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117160464694E-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= 27 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 0.000230755 0.000004949 -0.000307325 2 6 0.000230931 -0.000005350 -0.000307592 3 6 0.000107006 0.000008519 -0.000113412 4 6 -0.000035488 -0.000005688 0.000075479 5 6 -0.000035528 0.000005675 0.000075441 6 6 0.000106861 -0.000008678 -0.000113365 7 6 0.000348059 -0.000009280 -0.000472536 8 6 0.000348779 0.000008826 -0.000473418 9 1 0.000009731 0.000000918 -0.000011303 10 1 -0.000015472 0.000001302 0.000016800 11 1 -0.000015470 -0.000001292 0.000016791 12 1 0.000009711 -0.000000931 -0.000011301 13 1 0.000036921 -0.000001032 -0.000048397 14 16 -0.000593280 -0.000003692 0.001027340 15 1 0.000029800 -0.000000810 -0.000042652 16 8 -0.000034689 0.000001969 0.000163803 17 8 -0.000795512 0.000002838 0.000616893 18 1 0.000029887 0.000000775 -0.000042758 19 1 0.000036999 0.000000985 -0.000048488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027340 RMS 0.000248221 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 = 0.004842833 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.79323 # 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 0.825625 0.743702 -0.866609 2 6 0 0.825964 -0.744685 -0.866001 3 6 0 1.910676 -1.416489 -0.129709 4 6 0 2.872681 -0.728604 0.514474 5 6 0 2.872300 0.729684 0.513950 6 6 0 1.909957 1.416603 -0.130758 7 6 0 -0.112530 1.470408 -1.497305 8 6 0 -0.111935 -1.472332 -1.495994 9 1 0 1.896926 -2.506660 -0.135182 10 1 0 3.675004 -1.228144 1.055967 11 1 0 3.674345 1.230032 1.055110 12 1 0 1.895636 2.506763 -0.137013 13 1 0 -0.925473 1.044187 -2.068844 14 16 0 -2.005809 -0.000156 0.688359 15 1 0 -0.122361 2.550674 -1.502181 16 8 0 -3.156432 0.000248 -0.119719 17 8 0 -1.651436 0.001520 2.047114 18 1 0 -0.121276 -2.552604 -1.499982 19 1 0 -0.925136 -1.046941 -2.067780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527208 1.473108 0.000000 4 C 2.874980 2.468809 1.346704 0.000000 5 C 2.468809 2.874982 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187604 1.090271 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145228 2.777486 4.225981 4.923646 4.603566 14 S 3.314856 3.315010 4.244301 4.935639 4.935487 15 H 2.137236 3.487611 4.664258 4.877585 4.043363 16 O 4.119143 4.119628 5.261447 6.106032 6.105671 17 O 3.895696 3.896225 4.408849 4.832152 4.831666 18 H 3.487609 2.137234 2.701339 4.043363 4.877585 19 H 2.777477 2.145223 3.454636 4.603562 4.923642 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659438 2.637644 0.000000 10 H 3.393876 5.305355 4.573077 2.492991 0.000000 11 H 2.134047 4.573076 5.305357 4.305680 2.458176 12 H 1.090272 2.637642 4.659438 5.013423 4.305680 13 H 3.454639 1.081294 2.706080 4.930872 6.007689 14 S 4.243982 3.244101 3.244296 4.710852 5.823635 15 H 2.701339 1.080322 4.023024 5.614520 5.936629 16 O 5.260653 3.650267 3.651244 5.641033 7.039865 17 O 4.407846 4.133857 4.134720 4.862536 5.555664 18 H 4.664256 4.023022 1.080320 2.436787 4.764328 19 H 4.225974 2.706070 1.081293 3.718837 5.563445 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563448 3.718838 0.000000 14 S 5.823402 4.710325 3.140056 0.000000 15 H 4.764326 2.436785 1.798777 3.853905 0.000000 16 O 7.039325 5.639708 3.141030 1.406031 4.197792 17 O 5.554930 4.860903 4.307585 1.404207 4.629660 18 H 5.936629 5.614518 3.729242 3.854257 5.103279 19 H 6.007684 4.930864 2.091128 3.140050 3.729233 16 17 18 19 16 O 0.000000 17 O 2.638216 0.000000 18 H 4.199328 4.631072 0.000000 19 H 3.141691 4.308031 1.798780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533549 0.6048390 0.5970255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829368603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000366 0.000000 -0.000498 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118260847973E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 28 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 0.000222278 0.000004931 -0.000294254 2 6 0.000222455 -0.000005318 -0.000294534 3 6 0.000103311 0.000008253 -0.000109371 4 6 -0.000031839 -0.000005430 0.000067993 5 6 -0.000031880 0.000005412 0.000067965 6 6 0.000103155 -0.000008407 -0.000109304 7 6 0.000335758 -0.000008798 -0.000451603 8 6 0.000336506 0.000008371 -0.000452509 9 1 0.000009326 0.000000883 -0.000010773 10 1 -0.000014593 0.000001250 0.000015509 11 1 -0.000014589 -0.000001242 0.000015501 12 1 0.000009305 -0.000000896 -0.000010770 13 1 0.000035903 -0.000000856 -0.000046347 14 16 -0.000575799 -0.000003983 0.000993246 15 1 0.000028692 -0.000000735 -0.000040570 16 8 -0.000026838 0.000002083 0.000154159 17 8 -0.000775916 0.000002970 0.000592783 18 1 0.000028783 0.000000702 -0.000040680 19 1 0.000035984 0.000000810 -0.000046439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993246 RMS 0.000239627 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 = 0.004971197 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03751 # 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 0.831037 0.743688 -0.873748 2 6 0 0.831381 -0.744679 -0.873146 3 6 0 1.913092 -1.416484 -0.132434 4 6 0 2.872107 -0.728607 0.516196 5 6 0 2.871726 0.729686 0.515672 6 6 0 1.912369 1.416593 -0.133481 7 6 0 -0.104456 1.470323 -1.508406 8 6 0 -0.103843 -1.472259 -1.507118 9 1 0 1.899597 -2.506653 -0.138315 10 1 0 3.672047 -1.228135 1.061205 11 1 0 3.671386 1.230026 1.060345 12 1 0 1.898301 2.506751 -0.140144 13 1 0 -0.915663 1.043732 -2.082107 14 16 0 -2.011037 -0.000195 0.697330 15 1 0 -0.114136 2.550557 -1.513901 16 8 0 -3.157125 0.000288 -0.117155 17 8 0 -1.665547 0.001577 2.058400 18 1 0 -0.113025 -2.552500 -1.511736 19 1 0 -0.915305 -1.046498 -2.081073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218321 3.674655 8 C 2.487082 1.343851 2.441495 3.674656 4.218323 9 H 3.499628 2.187605 1.090268 2.129697 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962762 3.393867 2.184305 1.089250 12 H 2.187606 3.499630 3.923271 3.441892 2.129697 13 H 2.145022 2.777078 4.225606 4.923370 4.603411 14 S 3.331521 3.331665 4.253607 4.940495 4.940354 15 H 2.137270 3.487571 4.664282 4.877690 4.043526 16 O 4.126804 4.127309 5.264464 6.106067 6.105696 17 O 3.921881 3.922437 4.429143 4.847872 4.847370 18 H 3.487569 2.137268 2.701510 4.043527 4.877690 19 H 2.777069 2.145016 3.454550 4.603407 4.923364 6 7 8 9 10 6 C 0.000000 7 C 2.441493 0.000000 8 C 3.781198 2.942583 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393866 5.305332 4.573098 2.492997 0.000000 11 H 2.134050 4.573096 5.305334 4.305669 2.458161 12 H 1.090269 2.637680 4.659369 5.013404 4.305669 13 H 3.454553 1.081282 2.705527 4.930441 6.007401 14 S 4.253311 3.265386 3.265571 4.719501 5.825606 15 H 2.701510 1.080291 4.022835 5.614511 5.936738 16 O 5.263645 3.662700 3.663731 5.644080 7.038120 17 O 4.428103 4.161289 4.162215 4.881293 5.567449 18 H 4.664280 4.022833 1.080289 2.437014 4.764529 19 H 4.225598 2.705516 1.081280 3.718875 5.563335 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563338 3.718876 0.000000 14 S 5.825389 4.719011 3.164632 0.000000 15 H 4.764528 2.437012 1.798840 3.872224 0.000000 16 O 7.037565 5.642713 3.158158 1.406024 4.208866 17 O 5.566692 4.879601 4.334999 1.404236 4.654623 18 H 5.936739 5.614509 3.728596 3.872555 5.103057 19 H 6.007396 4.930432 2.090231 3.164633 3.728588 16 17 18 19 16 O 0.000000 17 O 2.637773 0.000000 18 H 4.210478 4.656125 0.000000 19 H 3.158875 4.335500 1.798843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442215 0.6031834 0.5940523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0937573966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119321868587E-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=6.41D-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= 28 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 0.000214409 0.000004882 -0.000282190 2 6 0.000214594 -0.000005258 -0.000282484 3 6 0.000099934 0.000008009 -0.000105740 4 6 -0.000028673 -0.000005192 0.000061346 5 6 -0.000028715 0.000005172 0.000061330 6 6 0.000099774 -0.000008158 -0.000105659 7 6 0.000324087 -0.000008397 -0.000432072 8 6 0.000324863 0.000007995 -0.000433005 9 1 0.000008962 0.000000853 -0.000010309 10 1 -0.000013814 0.000001206 0.000014355 11 1 -0.000013810 -0.000001199 0.000014348 12 1 0.000008939 -0.000000866 -0.000010301 13 1 0.000034906 -0.000000712 -0.000044394 14 16 -0.000558851 -0.000004296 0.000961064 15 1 0.000027644 -0.000000675 -0.000038650 16 8 -0.000019586 0.000002210 0.000145701 17 8 -0.000757391 0.000003112 0.000569911 18 1 0.000027739 0.000000644 -0.000038762 19 1 0.000034991 0.000000669 -0.000044488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961064 RMS 0.000231553 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 = 0.005119649 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.28180 # 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 0.836453 0.743674 -0.880844 2 6 0 0.836803 -0.744673 -0.880249 3 6 0 1.915520 -1.416478 -0.135164 4 6 0 2.871582 -0.728609 0.517815 5 6 0 2.871199 0.729688 0.517291 6 6 0 1.914793 1.416583 -0.136209 7 6 0 -0.096383 1.470245 -1.519417 8 6 0 -0.095751 -1.472192 -1.518154 9 1 0 1.902266 -2.506644 -0.141425 10 1 0 3.669161 -1.228126 1.066273 11 1 0 3.668500 1.230020 1.065410 12 1 0 1.900963 2.506739 -0.143253 13 1 0 -0.905817 1.043310 -2.095340 14 16 0 -2.016288 -0.000238 0.706321 15 1 0 -0.105924 2.550448 -1.525476 16 8 0 -3.157721 0.000332 -0.114665 17 8 0 -1.679816 0.001639 2.069681 18 1 0 -0.104786 -2.552402 -1.523347 19 1 0 -0.905437 -1.046089 -2.094338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527188 1.473127 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487013 1.343825 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441887 2.129691 13 H 2.144828 2.776699 4.225257 4.923112 4.603266 14 S 3.348227 3.348360 4.262974 4.945435 4.945306 15 H 2.137302 3.487532 4.664302 4.877787 4.043678 16 O 4.134369 4.134897 5.267404 6.106053 6.105670 17 O 3.948141 3.948726 4.449589 4.863823 4.863303 18 H 3.487529 2.137300 2.701669 4.043679 4.877787 19 H 2.776689 2.144822 3.454468 4.603261 4.923106 6 7 8 9 10 6 C 0.000000 7 C 2.441510 0.000000 8 C 3.781148 2.942438 0.000000 9 H 3.923251 4.659304 2.637716 0.000000 10 H 3.393856 5.305311 4.573117 2.493003 0.000000 11 H 2.134053 4.573115 5.305313 4.305659 2.458146 12 H 1.090266 2.637714 4.659304 5.013384 4.305658 13 H 3.454471 1.081270 2.705015 4.930040 6.007133 14 S 4.262703 3.286680 3.286852 4.728193 5.827658 15 H 2.701668 1.080262 4.022660 5.614500 5.936839 16 O 5.266557 3.675018 3.676107 5.647044 7.036337 17 O 4.448509 4.188757 4.189749 4.900182 5.579490 18 H 4.664300 4.022658 1.080260 2.437224 4.764716 19 H 4.225248 2.705003 1.081269 3.718909 5.563231 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563235 3.718909 0.000000 14 S 5.827460 4.727744 3.189270 0.000000 15 H 4.764714 2.437221 1.798899 3.890554 0.000000 16 O 7.035766 5.645633 3.175208 1.406019 4.219827 17 O 5.578707 4.898426 4.362517 1.404267 4.679607 18 H 5.936840 5.614499 3.727999 3.890861 5.102851 19 H 6.007127 4.930030 2.089400 3.189277 3.727990 16 17 18 19 16 O 0.000000 17 O 2.637342 0.000000 18 H 4.221522 4.681207 0.000000 19 H 3.175986 4.363078 1.798902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352734 0.6015011 0.5910865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8065330153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120345803175E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-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 0.000206980 0.000004835 -0.000270885 2 6 0.000207170 -0.000005203 -0.000271195 3 6 0.000096807 0.000007790 -0.000102411 4 6 -0.000025917 -0.000005003 0.000055378 5 6 -0.000025959 0.000004978 0.000055370 6 6 0.000096639 -0.000007931 -0.000102311 7 6 0.000312879 -0.000008069 -0.000413643 8 6 0.000313687 0.000007693 -0.000414606 9 1 0.000008632 0.000000827 -0.000009900 10 1 -0.000013113 0.000001166 0.000013304 11 1 -0.000013111 -0.000001160 0.000013298 12 1 0.000008610 -0.000000838 -0.000009892 13 1 0.000033916 -0.000000593 -0.000042514 14 16 -0.000542235 -0.000004612 0.000930354 15 1 0.000026639 -0.000000626 -0.000036859 16 8 -0.000012764 0.000002334 0.000138133 17 8 -0.000739605 0.000003262 0.000547966 18 1 0.000026737 0.000000598 -0.000036976 19 1 0.000034006 0.000000551 -0.000042609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930354 RMS 0.000223871 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 = 0.005292063 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52608 # 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 0.841872 0.743659 -0.887898 2 6 0 0.842229 -0.744666 -0.887311 3 6 0 1.917961 -1.416471 -0.137904 4 6 0 2.871102 -0.728611 0.519338 5 6 0 2.870718 0.729690 0.518813 6 6 0 1.917229 1.416573 -0.138946 7 6 0 -0.088315 1.470172 -1.530337 8 6 0 -0.087663 -1.472130 -1.529102 9 1 0 1.904936 -2.506636 -0.144522 10 1 0 3.666341 -1.228118 1.071181 11 1 0 3.665679 1.230015 1.070315 12 1 0 1.903625 2.506726 -0.146347 13 1 0 -0.895946 1.042917 -2.108531 14 16 0 -2.021556 -0.000287 0.715331 15 1 0 -0.097730 2.550345 -1.536913 16 8 0 -3.158217 0.000380 -0.112245 17 8 0 -1.694244 0.001706 2.080953 18 1 0 -0.096561 -2.552311 -1.534823 19 1 0 -0.895540 -1.045709 -2.107563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527176 1.473136 0.000000 4 C 2.875007 2.468855 1.346699 0.000000 5 C 2.468855 2.875009 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486947 3.781101 4.218289 3.674671 8 C 2.486946 1.343800 2.441527 3.674672 4.218291 9 H 3.499590 2.187605 1.090262 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470594 3.962768 3.393847 2.184295 1.089240 12 H 2.187606 3.499591 3.923232 3.441882 2.129686 13 H 2.144648 2.776344 4.224930 4.922871 4.603130 14 S 3.364970 3.365090 4.272398 4.950451 4.950336 15 H 2.137332 3.487493 4.664319 4.877877 4.043819 16 O 4.141838 4.142390 5.270267 6.105982 6.105586 17 O 3.974476 3.975092 4.470188 4.879999 4.879458 18 H 3.487490 2.137330 2.701816 4.043820 4.877878 19 H 2.776333 2.144641 3.454390 4.603124 4.922864 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942302 0.000000 9 H 3.923231 4.659241 2.637747 0.000000 10 H 3.393846 5.305291 4.573135 2.493009 0.000000 11 H 2.134056 4.573133 5.305293 4.305648 2.458133 12 H 1.090263 2.637745 4.659242 5.013362 4.305647 13 H 3.454394 1.081260 2.704537 4.929664 6.006882 14 S 4.272154 3.307974 3.308133 4.736926 5.829783 15 H 2.701816 1.080235 4.022496 5.614488 5.936933 16 O 5.269389 3.687217 3.688370 5.649928 7.034508 17 O 4.469064 4.216256 4.217320 4.919209 5.591778 18 H 4.664317 4.022494 1.080233 2.437419 4.764890 19 H 4.224920 2.704525 1.081258 3.718938 5.563133 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563137 3.718938 0.000000 14 S 5.829605 4.736523 3.213949 0.000000 15 H 4.764888 2.437416 1.798955 3.908892 0.000000 16 O 7.033919 5.648467 3.192164 1.406017 4.230672 17 O 5.590967 4.917382 4.390122 1.404300 4.704611 18 H 5.936934 5.614487 3.727441 3.909172 5.102657 19 H 6.006875 4.929654 2.088625 3.213962 3.727432 16 17 18 19 16 O 0.000000 17 O 2.636918 0.000000 18 H 4.232458 4.706318 0.000000 19 H 3.193008 4.390748 1.798958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5265095 0.5997932 0.5881292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5213413448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121334336669E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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= 27 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 0.000199860 0.000004784 -0.000260163 2 6 0.000200054 -0.000005140 -0.000260489 3 6 0.000093853 0.000007590 -0.000099292 4 6 -0.000023484 -0.000004857 0.000049945 5 6 -0.000023529 0.000004829 0.000049951 6 6 0.000093677 -0.000007727 -0.000099180 7 6 0.000301978 -0.000007779 -0.000396038 8 6 0.000302824 0.000007428 -0.000397034 9 1 0.000008335 0.000000804 -0.000009534 10 1 -0.000012474 0.000001130 0.000012335 11 1 -0.000012472 -0.000001125 0.000012332 12 1 0.000008310 -0.000000814 -0.000009523 13 1 0.000032925 -0.000000496 -0.000040694 14 16 -0.000525772 -0.000004961 0.000900712 15 1 0.000025659 -0.000000588 -0.000035164 16 8 -0.000006231 0.000002476 0.000131227 17 8 -0.000722291 0.000003430 0.000526688 18 1 0.000025763 0.000000561 -0.000035286 19 1 0.000033017 0.000000457 -0.000040793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900712 RMS 0.000216469 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 = 0.005491829 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.77037 # 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 0.847296 0.743644 -0.894914 2 6 0 0.847660 -0.744659 -0.894335 3 6 0 1.920415 -1.416464 -0.140657 4 6 0 2.870662 -0.728612 0.520769 5 6 0 2.870276 0.729691 0.520244 6 6 0 1.919677 1.416561 -0.141696 7 6 0 -0.080256 1.470101 -1.541167 8 6 0 -0.079581 -1.472071 -1.539961 9 1 0 1.907611 -2.506626 -0.147614 10 1 0 3.663581 -1.228110 1.075940 11 1 0 3.662918 1.230009 1.075071 12 1 0 1.906292 2.506712 -0.149435 13 1 0 -0.886058 1.042547 -2.121669 14 16 0 -2.026838 -0.000340 0.724359 15 1 0 -0.089555 2.550247 -1.548215 16 8 0 -3.158611 0.000433 -0.109891 17 8 0 -1.708831 0.001780 2.092214 18 1 0 -0.088354 -2.552224 -1.546168 19 1 0 -0.885626 -1.045351 -2.120736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781055 4.218275 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218277 9 H 3.499569 2.187605 1.090259 2.129680 3.441876 10 H 3.962769 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 H 2.144478 2.776010 4.224622 4.922645 4.603002 14 S 3.381746 3.381851 4.281876 4.955536 4.955435 15 H 2.137360 3.487455 4.664333 4.877961 4.043953 16 O 4.149207 4.149786 5.273050 6.105848 6.105438 17 O 4.000885 4.001536 4.490941 4.896394 4.895832 18 H 3.487452 2.137358 2.701955 4.043954 4.877962 19 H 2.775998 2.144471 3.454317 4.602996 4.922637 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942173 0.000000 9 H 3.923211 4.659181 2.637777 0.000000 10 H 3.393836 5.305272 4.573152 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637774 4.659181 5.013339 4.305636 13 H 3.454320 1.081250 2.704088 4.929311 6.006646 14 S 4.281664 3.329263 3.329406 4.745703 5.831972 15 H 2.701954 1.080209 4.022339 5.614475 5.937020 16 O 5.272139 3.699290 3.700513 5.652732 7.032626 17 O 4.489769 4.243781 4.244924 4.938378 5.604307 18 H 4.664332 4.022337 1.080207 2.437602 4.765054 19 H 4.224611 2.704075 1.081248 3.718966 5.563041 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563045 3.718965 0.000000 14 S 5.831816 4.745349 3.238652 0.000000 15 H 4.765052 2.437599 1.799007 3.927233 0.000000 16 O 7.032017 5.651216 3.209011 1.406017 4.241396 17 O 5.603464 4.936475 4.417800 1.404336 4.729637 18 H 5.937021 5.614473 3.726917 3.927483 5.102472 19 H 6.006638 4.929299 2.087898 3.238669 3.726907 16 17 18 19 16 O 0.000000 17 O 2.636500 0.000000 18 H 4.243281 4.731459 0.000000 19 H 3.209926 4.418495 1.799010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179290 0.5980608 0.5851815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2382555875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122288661260E-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=6.44D-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= 27 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 0.000192941 0.000004719 -0.000249845 2 6 0.000193135 -0.000005062 -0.000250178 3 6 0.000091020 0.000007391 -0.000096344 4 6 -0.000021295 -0.000004685 0.000044949 5 6 -0.000021339 0.000004653 0.000044956 6 6 0.000090830 -0.000007523 -0.000096202 7 6 0.000291231 -0.000007537 -0.000379032 8 6 0.000292125 0.000007206 -0.000380072 9 1 0.000008054 0.000000782 -0.000009199 10 1 -0.000011885 0.000001097 0.000011435 11 1 -0.000011884 -0.000001092 0.000011434 12 1 0.000008026 -0.000000794 -0.000009183 13 1 0.000031920 -0.000000409 -0.000038915 14 16 -0.000509376 -0.000005328 0.000871849 15 1 0.000024713 -0.000000554 -0.000033561 16 8 0.000000165 0.000002626 0.000124805 17 8 -0.000705220 0.000003608 0.000505808 18 1 0.000024823 0.000000528 -0.000033689 19 1 0.000032015 0.000000373 -0.000039016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871849 RMS 0.000209257 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 = 0.005716825 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01465 # 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 0.852723 0.743628 -0.901892 2 6 0 0.853094 -0.744651 -0.901323 3 6 0 1.922883 -1.416457 -0.143425 4 6 0 2.870262 -0.728614 0.522112 5 6 0 2.869874 0.729692 0.521587 6 6 0 1.922140 1.416550 -0.144460 7 6 0 -0.072208 1.470033 -1.551906 8 6 0 -0.071510 -1.472014 -1.550731 9 1 0 1.910293 -2.506617 -0.150707 10 1 0 3.660878 -1.228102 1.080555 11 1 0 3.660213 1.230004 1.079684 12 1 0 1.908965 2.506699 -0.152522 13 1 0 -0.876163 1.042197 -2.134740 14 16 0 -2.032130 -0.000400 0.733404 15 1 0 -0.081403 2.550153 -1.559389 16 8 0 -3.158897 0.000491 -0.107601 17 8 0 -1.723579 0.001860 2.103462 18 1 0 -0.080166 -2.552141 -1.557387 19 1 0 -0.875702 -1.045014 -2.133847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875021 2.468884 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473154 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781010 4.218261 3.674687 8 C 2.486819 1.343756 2.441557 3.674689 4.218264 9 H 3.499547 2.187605 1.090257 2.129675 3.441870 10 H 3.962771 3.470621 2.134064 1.089230 2.184282 11 H 3.470621 3.962773 3.393828 2.184284 1.089230 12 H 2.187606 3.499549 3.923191 3.441870 2.129676 13 H 2.144318 2.775694 4.224331 4.922431 4.602882 14 S 3.398551 3.398641 4.291407 4.960684 4.960599 15 H 2.137387 3.487416 4.664345 4.878041 4.044079 16 O 4.156470 4.157079 5.275748 6.105644 6.105219 17 O 4.027369 4.028058 4.511852 4.913006 4.912421 18 H 3.487413 2.137385 2.702086 4.044080 4.878042 19 H 2.775681 2.144311 3.454248 4.602876 4.922423 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942048 0.000000 9 H 3.923189 4.659122 2.637805 0.000000 10 H 3.393826 5.305254 4.573169 2.493020 0.000000 11 H 2.134064 4.573167 5.305256 4.305626 2.458106 12 H 1.090258 2.637802 4.659123 5.013316 4.305626 13 H 3.454252 1.081241 2.703663 4.928976 6.006423 14 S 4.291228 3.350539 3.350664 4.754521 5.834218 15 H 2.702085 1.080185 4.022189 5.614460 5.937102 16 O 5.274800 3.711229 3.712527 5.655452 7.030682 17 O 4.510628 4.271331 4.272559 4.957697 5.617074 18 H 4.664343 4.022186 1.080182 2.437775 4.765209 19 H 4.224320 2.703649 1.081239 3.718991 5.562954 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562958 3.718991 0.000000 14 S 5.834088 4.754223 3.263360 0.000000 15 H 4.765207 2.437771 1.799056 3.945574 0.000000 16 O 7.030051 5.653877 3.225728 1.406021 4.251992 17 O 5.616198 4.955709 4.445533 1.404374 4.754683 18 H 5.937104 5.614459 3.726421 3.945791 5.102295 19 H 6.006415 4.928964 2.087211 3.263383 3.726411 16 17 18 19 16 O 0.000000 17 O 2.636084 0.000000 18 H 4.253986 4.756631 0.000000 19 H 3.226722 4.446304 1.799060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095314 0.5963047 0.5822443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9573501453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123209569833E-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=6.45D-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=2.10D-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= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-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 0.000186106 0.000004643 -0.000239767 2 6 0.000186325 -0.000004979 -0.000240144 3 6 0.000088281 0.000007211 -0.000093513 4 6 -0.000019302 -0.000004561 0.000040293 5 6 -0.000019355 0.000004525 0.000040321 6 6 0.000088083 -0.000007338 -0.000093362 7 6 0.000280591 -0.000007298 -0.000362495 8 6 0.000281519 0.000006991 -0.000363564 9 1 0.000007782 0.000000762 -0.000008876 10 1 -0.000011330 0.000001066 0.000010587 11 1 -0.000011327 -0.000001064 0.000010584 12 1 0.000007756 -0.000000773 -0.000008861 13 1 0.000030888 -0.000000339 -0.000037164 14 16 -0.000492875 -0.000005696 0.000843432 15 1 0.000023765 -0.000000528 -0.000032000 16 8 0.000006434 0.000002774 0.000118691 17 8 -0.000688208 0.000003791 0.000485239 18 1 0.000023876 0.000000504 -0.000032132 19 1 0.000030990 0.000000308 -0.000037270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843432 RMS 0.000202163 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 = 0.005961416 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25893 # 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 0.858151 0.743612 -0.908834 2 6 0 0.858531 -0.744643 -0.908274 3 6 0 1.925366 -1.416449 -0.146210 4 6 0 2.869898 -0.728615 0.523368 5 6 0 2.869509 0.729693 0.522844 6 6 0 1.924617 1.416538 -0.147240 7 6 0 -0.064177 1.469967 -1.562552 8 6 0 -0.063452 -1.471959 -1.561410 9 1 0 1.912986 -2.506607 -0.153804 10 1 0 3.658229 -1.228095 1.085030 11 1 0 3.657563 1.229999 1.084158 12 1 0 1.911648 2.506685 -0.155613 13 1 0 -0.866270 1.041865 -2.147734 14 16 0 -2.037429 -0.000466 0.742466 15 1 0 -0.073277 2.550062 -1.570435 16 8 0 -3.159069 0.000555 -0.105376 17 8 0 -1.738492 0.001948 2.114696 18 1 0 -0.072001 -2.552061 -1.568482 19 1 0 -0.865778 -1.044693 -2.146883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527136 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218249 3.674696 8 C 2.486757 1.343737 2.441571 3.674698 4.218251 9 H 3.499524 2.187605 1.090254 2.129671 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962774 3.393818 2.184278 1.089224 12 H 2.187606 3.499526 3.923169 3.441863 2.129672 13 H 2.144168 2.775394 4.224055 4.922229 4.602769 14 S 3.415381 3.415454 4.300988 4.965890 4.965823 15 H 2.137413 3.487378 4.664354 4.878116 4.044199 16 O 4.163620 4.164261 5.278356 6.105362 6.104920 17 O 4.053931 4.054661 4.532924 4.929839 4.929227 18 H 3.487374 2.137411 2.702211 4.044201 4.878117 19 H 2.775380 2.144160 3.454183 4.602762 4.922220 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780967 2.941926 0.000000 9 H 3.923168 4.659064 2.637832 0.000000 10 H 3.393816 5.305237 4.573186 2.493026 0.000000 11 H 2.134067 4.573183 5.305239 4.305615 2.458094 12 H 1.090256 2.637829 4.659065 5.013292 4.305615 13 H 3.454187 1.081233 2.703258 4.928658 6.006212 14 S 4.300847 3.371796 3.371902 4.763383 5.836518 15 H 2.702210 1.080162 4.022043 5.614444 5.937180 16 O 5.277368 3.723021 3.724402 5.658086 7.028670 17 O 4.531643 4.298903 4.300223 4.977171 5.630082 18 H 4.664353 4.022040 1.080159 2.437940 4.765357 19 H 4.224042 2.703244 1.081231 3.719016 5.562872 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562876 3.719015 0.000000 14 S 5.836414 4.763146 3.288058 0.000000 15 H 4.765354 2.437935 1.799103 3.963912 0.000000 16 O 7.028015 5.656446 3.242295 1.406028 4.262451 17 O 5.629168 4.975092 4.473311 1.404415 4.779751 18 H 5.937181 5.614443 3.725950 3.964092 5.102124 19 H 6.006202 4.928644 2.086559 3.288086 3.725939 16 17 18 19 16 O 0.000000 17 O 2.635671 0.000000 18 H 4.264564 4.781836 0.000000 19 H 3.243373 4.474164 1.799107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013163 0.5945256 0.5793185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6786950924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124097541371E-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= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179332 0.000004578 -0.000229920 2 6 0.000179554 -0.000004906 -0.000230304 3 6 0.000085569 0.000007034 -0.000090703 4 6 -0.000017441 -0.000004451 0.000035899 5 6 -0.000017491 0.000004410 0.000035930 6 6 0.000085361 -0.000007156 -0.000090530 7 6 0.000269921 -0.000007082 -0.000346210 8 6 0.000270895 0.000006798 -0.000347328 9 1 0.000007528 0.000000743 -0.000008579 10 1 -0.000010797 0.000001038 0.000009777 11 1 -0.000010796 -0.000001035 0.000009779 12 1 0.000007499 -0.000000753 -0.000008559 13 1 0.000029835 -0.000000277 -0.000035438 14 16 -0.000476277 -0.000006095 0.000815306 15 1 0.000022825 -0.000000504 -0.000030493 16 8 0.000012703 0.000002940 0.000112771 17 8 -0.000671108 0.000003989 0.000464781 18 1 0.000022943 0.000000484 -0.000030630 19 1 0.000029944 0.000000246 -0.000035548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815306 RMS 0.000195132 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 = 0.006242268 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.50322 # 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 0.863579 0.743596 -0.915738 2 6 0 0.863968 -0.744634 -0.915189 3 6 0 1.927864 -1.416442 -0.149015 4 6 0 2.869573 -0.728616 0.524538 5 6 0 2.869181 0.729693 0.524015 6 6 0 1.927108 1.416527 -0.150040 7 6 0 -0.056166 1.469902 -1.573101 8 6 0 -0.055412 -1.471904 -1.571997 9 1 0 1.915690 -2.506597 -0.156912 10 1 0 3.655635 -1.228087 1.089369 11 1 0 3.654968 1.229993 1.088495 12 1 0 1.914342 2.506671 -0.158714 13 1 0 -0.856390 1.041547 -2.160640 14 16 0 -2.042731 -0.000540 0.751547 15 1 0 -0.065181 2.549974 -1.581354 16 8 0 -3.159116 0.000625 -0.103220 17 8 0 -1.753577 0.002043 2.125915 18 1 0 -0.063863 -2.551983 -1.579455 19 1 0 -0.855863 -1.044387 -2.159833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468911 1.346697 0.000000 5 C 2.468911 2.875035 2.438225 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218236 3.674705 8 C 2.486697 1.343718 2.441586 3.674707 4.218239 9 H 3.499501 2.187605 1.090252 2.129667 3.441857 10 H 3.962772 3.470646 2.134072 1.089220 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499503 3.923147 3.441857 2.129668 13 H 2.144026 2.775108 4.223792 4.922038 4.602663 14 S 3.432232 3.432286 4.310617 4.971153 4.971106 15 H 2.137438 3.487339 4.664362 4.878187 4.044315 16 O 4.170643 4.171320 5.280866 6.104994 6.104533 17 O 4.080571 4.081346 4.554164 4.946896 4.946256 18 H 3.487335 2.137435 2.702330 4.044316 4.878189 19 H 2.775093 2.144018 3.454121 4.602655 4.922028 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780924 2.941807 0.000000 9 H 3.923146 4.659008 2.637858 0.000000 10 H 3.393806 5.305220 4.573203 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305605 2.458081 12 H 1.090253 2.637855 4.659008 5.013268 4.305604 13 H 3.454126 1.081225 2.702870 4.928354 6.006011 14 S 4.310518 3.393027 3.393111 4.772287 5.838868 15 H 2.702329 1.080140 4.021901 5.614427 5.937253 16 O 5.279834 3.734652 3.736124 5.660627 7.026580 17 O 4.552821 4.326492 4.327913 4.996808 5.643334 18 H 4.664361 4.021898 1.080137 2.438097 4.765499 19 H 4.223778 2.702855 1.081224 3.719040 5.562794 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562799 3.719039 0.000000 14 S 5.838795 4.772118 3.312730 0.000000 15 H 4.765495 2.438092 1.799148 3.982242 0.000000 16 O 7.025900 5.658915 3.258687 1.406037 4.272762 17 O 5.642380 4.994628 4.501118 1.404459 4.804839 18 H 5.937255 5.614425 3.725498 3.982380 5.101957 19 H 6.006000 4.928339 2.085935 3.312764 3.725486 16 17 18 19 16 O 0.000000 17 O 2.635258 0.000000 18 H 4.275005 4.807073 0.000000 19 H 3.259859 4.502060 1.799152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932836 0.5927243 0.5764052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4023624263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124952818442E-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=6.46D-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= 27 RMS=3.08D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-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 0.000172553 0.000004478 -0.000220153 2 6 0.000172778 -0.000004805 -0.000220550 3 6 0.000082871 0.000006860 -0.000087933 4 6 -0.000015663 -0.000004334 0.000031722 5 6 -0.000015709 0.000004290 0.000031760 6 6 0.000082650 -0.000006976 -0.000087726 7 6 0.000259174 -0.000006856 -0.000330115 8 6 0.000260207 0.000006598 -0.000331293 9 1 0.000007279 0.000000726 -0.000008293 10 1 -0.000010278 0.000001010 0.000008997 11 1 -0.000010278 -0.000001008 0.000008998 12 1 0.000007247 -0.000000734 -0.000008270 13 1 0.000028749 -0.000000226 -0.000033726 14 16 -0.000459536 -0.000006521 0.000787300 15 1 0.000021887 -0.000000482 -0.000029021 16 8 0.000019008 0.000003114 0.000106967 17 8 -0.000653818 0.000004207 0.000444339 18 1 0.000022015 0.000000465 -0.000029167 19 1 0.000028861 0.000000195 -0.000033836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787300 RMS 0.000188124 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 = 0.006552810 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74750 # 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 0.869005 0.743579 -0.922604 2 6 0 0.869405 -0.744625 -0.922067 3 6 0 1.930380 -1.416434 -0.151841 4 6 0 2.869285 -0.728617 0.525622 5 6 0 2.868892 0.729693 0.525100 6 6 0 1.929616 1.416515 -0.152859 7 6 0 -0.048180 1.469839 -1.583551 8 6 0 -0.047395 -1.471851 -1.582487 9 1 0 1.918409 -2.506587 -0.160034 10 1 0 3.653098 -1.228080 1.093568 11 1 0 3.652429 1.229988 1.092693 12 1 0 1.917049 2.506656 -0.161826 13 1 0 -0.846531 1.041243 -2.173445 14 16 0 -2.048036 -0.000621 0.760645 15 1 0 -0.057119 2.549887 -1.592147 16 8 0 -3.159029 0.000702 -0.101136 17 8 0 -1.768838 0.002149 2.137118 18 1 0 -0.055754 -2.551907 -1.590307 19 1 0 -0.845967 -1.044094 -2.172687 --------------------------------------------------------------------- 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 2.875038 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438218 1.346696 7 C 1.343701 2.486638 3.780881 4.218225 3.674715 8 C 2.486638 1.343701 2.441600 3.674717 4.218228 9 H 3.499477 2.187605 1.090249 2.129663 3.441850 10 H 3.962772 3.470657 2.134076 1.089214 2.184264 11 H 3.470657 3.962774 3.393799 2.184266 1.089214 12 H 2.187606 3.499479 3.923126 3.441850 2.129664 13 H 2.143892 2.774834 4.223540 4.921855 4.602562 14 S 3.449100 3.449133 4.320295 4.976471 4.976446 15 H 2.137461 3.487300 4.664368 4.878255 4.044426 16 O 4.177528 4.178244 5.283269 6.104532 6.104050 17 O 4.107291 4.108115 4.575579 4.964185 4.963513 18 H 3.487296 2.137459 2.702445 4.044427 4.878257 19 H 2.774818 2.143883 3.454064 4.602554 4.921845 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780882 2.941690 0.000000 9 H 3.923124 4.658952 2.637885 0.000000 10 H 3.393796 5.305204 4.573220 2.493039 0.000000 11 H 2.134075 4.573217 5.305207 4.305594 2.458069 12 H 1.090251 2.637881 4.658953 5.013243 4.305594 13 H 3.454069 1.081219 2.702497 4.928064 6.005819 14 S 4.320241 3.414225 3.414286 4.781234 5.841268 15 H 2.702443 1.080120 4.021761 5.614409 5.937323 16 O 5.282188 3.746105 3.747677 5.663068 7.024407 17 O 4.574166 4.354097 4.355629 5.016618 5.656841 18 H 4.664367 4.021758 1.080116 2.438248 4.765635 19 H 4.223525 2.702481 1.081217 3.719064 5.562721 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562726 3.719062 0.000000 14 S 5.841229 4.781139 3.337361 0.000000 15 H 4.765631 2.438242 1.799191 4.000560 0.000000 16 O 7.023698 5.661277 3.274879 1.406050 4.282909 17 O 5.655842 5.014326 4.528943 1.404506 4.829946 18 H 5.937326 5.614407 3.725064 4.000652 5.101794 19 H 6.005808 4.928047 2.085337 3.337401 3.725052 16 17 18 19 16 O 0.000000 17 O 2.634846 0.000000 18 H 4.285296 4.832345 0.000000 19 H 3.276153 4.529982 1.799195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854337 0.5909013 0.5735049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1284257171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125775477044E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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= 27 RMS=2.97D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-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 0.000165700 0.000004391 -0.000210407 2 6 0.000165943 -0.000004710 -0.000210843 3 6 0.000080196 0.000006682 -0.000085173 4 6 -0.000013932 -0.000004226 0.000027714 5 6 -0.000013988 0.000004177 0.000027770 6 6 0.000079958 -0.000006795 -0.000084952 7 6 0.000248338 -0.000006636 -0.000314159 8 6 0.000249429 0.000006397 -0.000315387 9 1 0.000007028 0.000000707 -0.000008004 10 1 -0.000009766 0.000000982 0.000008244 11 1 -0.000009764 -0.000000981 0.000008247 12 1 0.000006995 -0.000000716 -0.000007978 13 1 0.000027631 -0.000000177 -0.000032022 14 16 -0.000442631 -0.000006955 0.000759281 15 1 0.000020941 -0.000000464 -0.000027562 16 8 0.000025372 0.000003291 0.000101249 17 8 -0.000636275 0.000004434 0.000423833 18 1 0.000021073 0.000000448 -0.000027714 19 1 0.000027751 0.000000150 -0.000032139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759281 RMS 0.000181112 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 = 0.006903415 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.99179 # 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 0.874427 0.743563 -0.929430 2 6 0 0.874838 -0.744616 -0.928906 3 6 0 1.932913 -1.416426 -0.154691 4 6 0 2.869039 -0.728618 0.526617 5 6 0 2.868643 0.729693 0.526097 6 6 0 1.932141 1.416503 -0.155701 7 6 0 -0.040224 1.469775 -1.593897 8 6 0 -0.039405 -1.471798 -1.592877 9 1 0 1.921144 -2.506577 -0.163172 10 1 0 3.650621 -1.228073 1.097626 11 1 0 3.649950 1.229983 1.096751 12 1 0 1.919770 2.506642 -0.164953 13 1 0 -0.836705 1.040949 -2.186138 14 16 0 -2.053339 -0.000712 0.769764 15 1 0 -0.049095 2.549802 -1.602812 16 8 0 -3.158797 0.000787 -0.099131 17 8 0 -1.784285 0.002264 2.148305 18 1 0 -0.047679 -2.551832 -1.601036 19 1 0 -0.836100 -1.043812 -2.185433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468936 2.875044 2.438215 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438213 1.346697 7 C 1.343685 2.486580 3.780839 4.218214 3.674725 8 C 2.486579 1.343686 2.441615 3.674727 4.218217 9 H 3.499453 2.187604 1.090247 2.129660 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393789 2.184260 1.089209 12 H 2.187605 3.499455 3.923104 3.441844 2.129661 13 H 2.143764 2.774572 4.223299 4.921681 4.602466 14 S 3.465981 3.465991 4.330019 4.981845 4.981844 15 H 2.137484 3.487261 4.664373 4.878321 4.044533 16 O 4.184258 4.185016 5.285555 6.103966 6.103462 17 O 4.134093 4.134972 4.597177 4.981715 4.981009 18 H 3.487257 2.137481 2.702555 4.044535 4.878323 19 H 2.774555 2.143755 3.454010 4.602457 4.921669 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923102 4.658896 2.637911 0.000000 10 H 3.393786 5.305188 4.573237 2.493045 0.000000 11 H 2.134079 4.573234 5.305191 4.305584 2.458056 12 H 1.090249 2.637907 4.658897 5.013219 4.305583 13 H 3.454015 1.081213 2.702137 4.927784 6.005635 14 S 4.330016 3.435383 3.435418 4.790223 5.843720 15 H 2.702553 1.080100 4.021625 5.614390 5.937390 16 O 5.284421 3.757359 3.759041 5.665401 7.022143 17 O 4.595687 4.381713 4.383367 5.036607 5.670613 18 H 4.664372 4.021621 1.080097 2.438394 4.765767 19 H 4.223283 2.702120 1.081211 3.719087 5.562651 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562657 3.719086 0.000000 14 S 5.843718 4.790211 3.361936 0.000000 15 H 4.765762 2.438387 1.799232 4.018860 0.000000 16 O 7.021402 5.663523 3.290843 1.406064 4.292876 17 O 5.669565 5.034193 4.556771 1.404555 4.855071 18 H 5.937393 5.614388 3.724646 4.018902 5.101635 19 H 6.005623 4.927767 2.084762 3.361981 3.724633 16 17 18 19 16 O 0.000000 17 O 2.634436 0.000000 18 H 4.295421 4.857650 0.000000 19 H 3.292228 4.557917 1.799237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777675 0.5890571 0.5706186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8569600288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126565486979E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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= 27 RMS=2.82D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-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 0.000158788 0.000004286 -0.000200681 2 6 0.000159045 -0.000004601 -0.000201146 3 6 0.000077500 0.000006501 -0.000082388 4 6 -0.000012221 -0.000004117 0.000023854 5 6 -0.000012279 0.000004062 0.000023921 6 6 0.000077245 -0.000006609 -0.000082142 7 6 0.000237370 -0.000006406 -0.000298266 8 6 0.000238522 0.000006189 -0.000299553 9 1 0.000006782 0.000000688 -0.000007722 10 1 -0.000009252 0.000000954 0.000007510 11 1 -0.000009251 -0.000000954 0.000007514 12 1 0.000006747 -0.000000696 -0.000007694 13 1 0.000026484 -0.000000133 -0.000030330 14 16 -0.000425597 -0.000007407 0.000731201 15 1 0.000019988 -0.000000446 -0.000026124 16 8 0.000031813 0.000003476 0.000095576 17 8 -0.000618424 0.000004672 0.000403205 18 1 0.000020129 0.000000431 -0.000026284 19 1 0.000026610 0.000000109 -0.000030452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731201 RMS 0.000174081 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 = 0.007300710 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23607 # 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 0.879842 0.743546 -0.936213 2 6 0 0.880265 -0.744606 -0.935704 3 6 0 1.935465 -1.416419 -0.157565 4 6 0 2.868836 -0.728619 0.527521 5 6 0 2.868437 0.729693 0.527003 6 6 0 1.934684 1.416491 -0.158567 7 6 0 -0.032305 1.469713 -1.604133 8 6 0 -0.031448 -1.471746 -1.603161 9 1 0 1.923896 -2.506567 -0.166329 10 1 0 3.648209 -1.228066 1.101539 11 1 0 3.647536 1.229977 1.100663 12 1 0 1.922508 2.506628 -0.168097 13 1 0 -0.826921 1.040667 -2.198705 14 16 0 -2.058641 -0.000813 0.778903 15 1 0 -0.041115 2.549720 -1.613344 16 8 0 -3.158406 0.000881 -0.097212 17 8 0 -1.799928 0.002391 2.159473 18 1 0 -0.039643 -2.551759 -1.611639 19 1 0 -0.826271 -1.043540 -2.198058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875045 2.468947 1.346698 0.000000 5 C 2.468948 2.875048 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438207 1.346697 7 C 1.343670 2.486522 3.780798 4.218203 3.674735 8 C 2.486521 1.343671 2.441629 3.674737 4.218207 9 H 3.499428 2.187603 1.090244 2.129657 3.441837 10 H 3.962769 3.470678 2.134084 1.089204 2.184251 11 H 3.470678 3.962772 3.393779 2.184253 1.089204 12 H 2.187605 3.499431 3.923082 3.441837 2.129658 13 H 2.143643 2.774320 4.223067 4.921514 4.602375 14 S 3.482869 3.482854 4.339791 4.987276 4.987303 15 H 2.137506 3.487222 4.664377 4.878383 4.044636 16 O 4.190815 4.191621 5.287712 6.103287 6.102758 17 O 4.160980 4.161918 4.618966 4.999500 4.998756 18 H 3.487218 2.137503 2.702661 4.044638 4.878386 19 H 2.774302 2.143633 3.453959 4.602366 4.921502 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941460 0.000000 9 H 3.923080 4.658841 2.637937 0.000000 10 H 3.393776 5.305173 4.573254 2.493052 0.000000 11 H 2.134083 4.573251 5.305176 4.305573 2.458044 12 H 1.090246 2.637933 4.658843 5.013195 4.305573 13 H 3.453964 1.081208 2.701790 4.927515 6.005459 14 S 4.339844 3.456493 3.456499 4.799256 5.846227 15 H 2.702659 1.080082 4.021490 5.614370 5.937454 16 O 5.286519 3.768393 3.770196 5.667616 7.019781 17 O 4.617392 4.409337 4.411124 5.056786 5.684667 18 H 4.664375 4.021486 1.080078 2.438534 4.765894 19 H 4.223050 2.701772 1.081206 3.719111 5.562585 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562592 3.719109 0.000000 14 S 5.846266 4.799335 3.386438 0.000000 15 H 4.765889 2.438527 1.799272 4.037137 0.000000 16 O 7.019005 5.665641 3.306547 1.406082 4.302644 17 O 5.683564 5.054237 4.584591 1.404605 4.880211 18 H 5.937457 5.614369 3.724242 4.037124 5.101480 19 H 6.005446 4.927497 2.084207 3.386490 3.724228 16 17 18 19 16 O 0.000000 17 O 2.634026 0.000000 18 H 4.305363 4.882988 0.000000 19 H 3.308055 4.585854 1.799277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702863 0.5871921 0.5677470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5880455058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127322764839E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-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 0.000151795 0.000004176 -0.000190944 2 6 0.000152066 -0.000004489 -0.000191439 3 6 0.000074789 0.000006312 -0.000079577 4 6 -0.000010502 -0.000004004 0.000020117 5 6 -0.000010563 0.000003945 0.000020196 6 6 0.000074517 -0.000006416 -0.000079305 7 6 0.000226270 -0.000006167 -0.000282426 8 6 0.000227491 0.000005973 -0.000283779 9 1 0.000006536 0.000000669 -0.000007440 10 1 -0.000008734 0.000000925 0.000006795 11 1 -0.000008733 -0.000000926 0.000006800 12 1 0.000006498 -0.000000677 -0.000007408 13 1 0.000025305 -0.000000094 -0.000028644 14 16 -0.000408466 -0.000007877 0.000703014 15 1 0.000019030 -0.000000428 -0.000024701 16 8 0.000038334 0.000003667 0.000089951 17 8 -0.000600251 0.000004924 0.000382429 18 1 0.000019179 0.000000416 -0.000024870 19 1 0.000025439 0.000000071 -0.000028771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703014 RMS 0.000167026 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 = 0.007752868 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.48036 # 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 0.885247 0.743528 -0.942951 2 6 0 0.885683 -0.744597 -0.942458 3 6 0 1.938037 -1.416411 -0.160466 4 6 0 2.868682 -0.728619 0.528329 5 6 0 2.868280 0.729692 0.527814 6 6 0 1.937246 1.416479 -0.161457 7 6 0 -0.024429 1.469652 -1.614253 8 6 0 -0.023530 -1.471695 -1.613334 9 1 0 1.926668 -2.506557 -0.169507 10 1 0 3.645870 -1.228060 1.105298 11 1 0 3.645194 1.229972 1.104423 12 1 0 1.925264 2.506614 -0.171260 13 1 0 -0.817192 1.040394 -2.211133 14 16 0 -2.063938 -0.000925 0.788064 15 1 0 -0.033185 2.549638 -1.623740 16 8 0 -3.157843 0.000984 -0.095388 17 8 0 -1.815775 0.002531 2.170623 18 1 0 -0.031650 -2.551688 -1.622113 19 1 0 -0.816491 -1.043278 -2.210550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875048 2.468959 1.346699 0.000000 5 C 2.468959 2.875051 2.438204 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438202 1.346698 7 C 1.343656 2.486465 3.780758 4.218192 3.674745 8 C 2.486464 1.343657 2.441644 3.674748 4.218196 9 H 3.499403 2.187603 1.090242 2.129654 3.441830 10 H 3.962767 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962770 3.393770 2.184247 1.089199 12 H 2.187604 3.499406 3.923061 3.441830 2.129656 13 H 2.143528 2.774078 4.222844 4.921354 4.602289 14 S 3.499760 3.499717 4.349610 4.992769 4.992826 15 H 2.137528 3.487183 4.664380 4.878443 4.044736 16 O 4.197179 4.198037 5.289729 6.102487 6.101930 17 O 4.187952 4.188956 4.640957 5.017554 5.016768 18 H 3.487179 2.137524 2.702764 4.044739 4.878446 19 H 2.774058 2.143517 3.453910 4.602279 4.921341 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780759 2.941347 0.000000 9 H 3.923058 4.658787 2.637962 0.000000 10 H 3.393767 5.305157 4.573272 2.493058 0.000000 11 H 2.134086 4.573268 5.305162 4.305563 2.458032 12 H 1.090244 2.637958 4.658789 5.013171 4.305563 13 H 3.453916 1.081204 2.701453 4.927256 6.005290 14 S 4.349724 3.477545 3.477519 4.808333 5.848795 15 H 2.702761 1.080064 4.021358 5.614350 5.937516 16 O 5.288470 3.779182 3.781119 5.669700 7.017314 17 O 4.639290 4.436964 4.438898 5.077165 5.699021 18 H 4.664378 4.021354 1.080060 2.438670 4.766017 19 H 4.222825 2.701434 1.081201 3.719134 5.562523 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562530 3.719132 0.000000 14 S 5.848879 4.808512 3.410851 0.000000 15 H 4.766012 2.438662 1.799310 4.055383 0.000000 16 O 7.016500 5.667619 3.321957 1.406101 4.312190 17 O 5.697858 5.074467 4.612387 1.404658 4.905362 18 H 5.937519 5.614348 3.723852 4.055310 5.101327 19 H 6.005276 4.927236 2.083672 3.410910 3.723837 16 17 18 19 16 O 0.000000 17 O 2.633619 0.000000 18 H 4.315102 4.908358 0.000000 19 H 3.323601 4.613779 1.799315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629920 0.5853065 0.5648908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3217689111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000377 0.000000 -0.000483 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128047215372E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-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 0.000144727 0.000004056 -0.000181194 2 6 0.000145013 -0.000004368 -0.000181723 3 6 0.000072063 0.000006114 -0.000076729 4 6 -0.000008759 -0.000003887 0.000016493 5 6 -0.000008825 0.000003823 0.000016587 6 6 0.000071772 -0.000006215 -0.000076432 7 6 0.000215043 -0.000005916 -0.000266634 8 6 0.000216340 0.000005744 -0.000268059 9 1 0.000006290 0.000000649 -0.000007157 10 1 -0.000008208 0.000000894 0.000006097 11 1 -0.000008208 -0.000000896 0.000006103 12 1 0.000006250 -0.000000656 -0.000007122 13 1 0.000024099 -0.000000058 -0.000026968 14 16 -0.000391293 -0.000008364 0.000674717 15 1 0.000018064 -0.000000410 -0.000023289 16 8 0.000044925 0.000003865 0.000084388 17 8 -0.000581756 0.000005189 0.000361492 18 1 0.000018222 0.000000400 -0.000023467 19 1 0.000024242 0.000000037 -0.000027102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674717 RMS 0.000159951 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 = 0.008270224 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72464 # 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 0.890638 0.743511 -0.949638 2 6 0 0.891089 -0.744587 -0.949163 3 6 0 1.940631 -1.416404 -0.163394 4 6 0 2.868582 -0.728620 0.529037 5 6 0 2.868176 0.729691 0.528524 6 6 0 1.939828 1.416468 -0.164373 7 6 0 -0.016603 1.469591 -1.624248 8 6 0 -0.015657 -1.471644 -1.623388 9 1 0 1.929460 -2.506547 -0.172708 10 1 0 3.643612 -1.228053 1.108897 11 1 0 3.642934 1.229966 1.108022 12 1 0 1.928038 2.506599 -0.174443 13 1 0 -0.807529 1.040130 -2.223407 14 16 0 -2.069230 -0.001050 0.797249 15 1 0 -0.025311 2.549559 -1.633993 16 8 0 -3.157090 0.001099 -0.093668 17 8 0 -1.831841 0.002686 2.181752 18 1 0 -0.023708 -2.551619 -1.632452 19 1 0 -0.806773 -1.043024 -2.222894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473197 0.000000 4 C 2.875050 2.468969 1.346700 0.000000 5 C 2.468970 2.875053 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438196 1.346699 7 C 1.343643 2.486409 3.780718 4.218182 3.674756 8 C 2.486408 1.343644 2.441659 3.674759 4.218187 9 H 3.499378 2.187602 1.090240 2.129652 3.441824 10 H 3.962764 3.470697 2.134091 1.089194 2.184238 11 H 3.470697 3.962767 3.393760 2.184240 1.089193 12 H 2.187603 3.499381 3.923039 3.441824 2.129654 13 H 2.143418 2.773845 4.222629 4.921201 4.602207 14 S 3.516647 3.516574 4.359477 4.998328 4.998417 15 H 2.137549 3.487145 4.664382 4.878501 4.044833 16 O 4.203328 4.204245 5.291591 6.101555 6.100968 17 O 4.215011 4.216088 4.663161 5.035896 5.035063 18 H 3.487140 2.137545 2.702863 4.044836 4.878504 19 H 2.773823 2.143406 3.453865 4.602196 4.921186 6 7 8 9 10 6 C 0.000000 7 C 2.441655 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923037 4.658734 2.637987 0.000000 10 H 3.393757 5.305142 4.573288 2.493065 0.000000 11 H 2.134090 4.573284 5.305147 4.305553 2.458019 12 H 1.090242 2.637982 4.658736 5.013147 4.305553 13 H 3.453871 1.081200 2.701128 4.927006 6.005128 14 S 4.359659 3.498529 3.498470 4.817453 5.851429 15 H 2.702860 1.080047 4.021229 5.614329 5.937575 16 O 5.290260 3.789697 3.791783 5.671643 7.014737 17 O 4.661392 4.464587 4.466684 5.097756 5.713696 18 H 4.664380 4.021224 1.080042 2.438801 4.766136 19 H 4.222609 2.701108 1.081197 3.719158 5.562463 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562471 3.719155 0.000000 14 S 5.851563 4.817743 3.435158 0.000000 15 H 4.766130 2.438792 1.799347 4.073591 0.000000 16 O 7.013879 5.669444 3.337037 1.406121 4.321492 17 O 5.712466 5.094892 4.640144 1.404712 4.930520 18 H 5.937579 5.614328 3.723474 4.073452 5.101178 19 H 6.005113 4.926984 2.083154 3.435225 3.723458 16 17 18 19 16 O 0.000000 17 O 2.633216 0.000000 18 H 4.324617 4.933758 0.000000 19 H 3.338830 4.641679 1.799353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558872 0.5834006 0.5620508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0582219270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128738777914E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=2.50D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-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 0.000137590 0.000003924 -0.000171432 2 6 0.000137893 -0.000004239 -0.000171999 3 6 0.000069323 0.000005904 -0.000073852 4 6 -0.000006979 -0.000003764 0.000012980 5 6 -0.000007048 0.000003693 0.000013088 6 6 0.000069011 -0.000006001 -0.000073526 7 6 0.000203711 -0.000005654 -0.000250910 8 6 0.000205090 0.000005503 -0.000252412 9 1 0.000006044 0.000000627 -0.000006873 10 1 -0.000007671 0.000000862 0.000005416 11 1 -0.000007671 -0.000000865 0.000005424 12 1 0.000006000 -0.000000634 -0.000006834 13 1 0.000022867 -0.000000025 -0.000025303 14 16 -0.000374138 -0.000008870 0.000646326 15 1 0.000017093 -0.000000391 -0.000021890 16 8 0.000051565 0.000004071 0.000078919 17 8 -0.000562961 0.000005470 0.000340399 18 1 0.000017261 0.000000384 -0.000022078 19 1 0.000023019 0.000000005 -0.000025443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646326 RMS 0.000152866 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 = 0.008864062 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96892 # 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 0.896011 0.743494 -0.956271 2 6 0 0.896479 -0.744577 -0.955816 3 6 0 1.943248 -1.416397 -0.166350 4 6 0 2.868541 -0.728621 0.529638 5 6 0 2.868132 0.729690 0.529129 6 6 0 1.942433 1.416456 -0.167316 7 6 0 -0.008835 1.469532 -1.634109 8 6 0 -0.007837 -1.471595 -1.633314 9 1 0 1.932276 -2.506537 -0.175933 10 1 0 3.641446 -1.228046 1.112324 11 1 0 3.640765 1.229960 1.111451 12 1 0 1.930833 2.506585 -0.177647 13 1 0 -0.797947 1.039875 -2.235512 14 16 0 -2.074516 -0.001189 0.806457 15 1 0 -0.017503 2.549482 -1.644095 16 8 0 -3.156132 0.001225 -0.092064 17 8 0 -1.848138 0.002857 2.192859 18 1 0 -0.015821 -2.551551 -1.642650 19 1 0 -0.797129 -1.042780 -2.235076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473202 0.000000 4 C 2.875051 2.468980 1.346701 0.000000 5 C 2.468980 2.875055 2.438194 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438191 1.346700 7 C 1.343631 2.486353 3.780679 4.218172 3.674766 8 C 2.486353 1.343632 2.441673 3.674769 4.218177 9 H 3.499353 2.187600 1.090237 2.129650 3.441817 10 H 3.962760 3.470705 2.134095 1.089188 2.184231 11 H 3.470705 3.962764 3.393751 2.184233 1.089188 12 H 2.187602 3.499356 3.923018 3.441817 2.129652 13 H 2.143314 2.773620 4.222422 4.921053 4.602129 14 S 3.533524 3.533418 4.369393 5.003959 5.004085 15 H 2.137569 3.487107 4.664383 4.878557 4.044926 16 O 4.209238 4.210219 5.293284 6.100482 6.099861 17 O 4.242159 4.243317 4.685591 5.054545 5.053660 18 H 3.487101 2.137565 2.702959 4.044930 4.878560 19 H 2.773597 2.143300 3.453822 4.602117 4.921038 6 7 8 9 10 6 C 0.000000 7 C 2.441669 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923015 4.658681 2.638011 0.000000 10 H 3.393747 5.305128 4.573305 2.493072 0.000000 11 H 2.134094 4.573300 5.305133 4.305543 2.458007 12 H 1.090240 2.638006 4.658683 5.013123 4.305542 13 H 3.453828 1.081197 2.700814 4.926765 6.004971 14 S 4.369649 3.519434 3.519338 4.826618 5.854140 15 H 2.702956 1.080031 4.021103 5.614308 5.937632 16 O 5.291872 3.799909 3.802159 5.673430 7.012042 17 O 4.683708 4.492199 4.494476 5.118571 5.728718 18 H 4.664381 4.021098 1.080026 2.438927 4.766251 19 H 4.222401 2.700792 1.081194 3.719181 5.562406 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562414 3.719178 0.000000 14 S 5.854330 4.827030 3.459337 0.000000 15 H 4.766245 2.438918 1.799383 4.091751 0.000000 16 O 7.011137 5.671100 3.351746 1.406144 4.330521 17 O 5.727414 5.115523 4.667844 1.404768 4.955677 18 H 5.937636 5.614306 3.723109 4.091539 5.101033 19 H 6.004955 4.926741 2.082654 3.459415 3.723092 16 17 18 19 16 O 0.000000 17 O 2.632816 0.000000 18 H 4.333882 4.959185 0.000000 19 H 3.353706 4.669538 1.799389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489751 0.5814745 0.5592277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7975064437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129397446879E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=3.59D-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=2.52D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130402 0.000003782 -0.000161680 2 6 0.000130724 -0.000004101 -0.000162286 3 6 0.000066576 0.000005679 -0.000070941 4 6 -0.000005152 -0.000003634 0.000009575 5 6 -0.000005225 0.000003556 0.000009699 6 6 0.000066241 -0.000005775 -0.000070585 7 6 0.000192300 -0.000005378 -0.000235276 8 6 0.000193768 0.000005249 -0.000236861 9 1 0.000005797 0.000000604 -0.000006587 10 1 -0.000007122 0.000000828 0.000004755 11 1 -0.000007123 -0.000000831 0.000004764 12 1 0.000005750 -0.000000610 -0.000006544 13 1 0.000021615 0.000000005 -0.000023654 14 16 -0.000357067 -0.000009392 0.000617880 15 1 0.000016118 -0.000000372 -0.000020504 16 8 0.000058228 0.000004282 0.000073592 17 8 -0.000543903 0.000005764 0.000319162 18 1 0.000016298 0.000000367 -0.000020704 19 1 0.000021777 -0.000000023 -0.000023801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617880 RMS 0.000145787 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 = 0.009550812 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.21321 # 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 0.901363 0.743476 -0.962843 2 6 0 0.901849 -0.744568 -0.962412 3 6 0 1.945892 -1.416390 -0.169337 4 6 0 2.868569 -0.728622 0.530125 5 6 0 2.868155 0.729689 0.529621 6 6 0 1.945062 1.416444 -0.170287 7 6 0 -0.001135 1.469473 -1.643826 8 6 0 -0.000079 -1.471547 -1.643104 9 1 0 1.935117 -2.506527 -0.179184 10 1 0 3.639385 -1.228040 1.115568 11 1 0 3.638699 1.229954 1.114697 12 1 0 1.933651 2.506571 -0.180874 13 1 0 -0.788460 1.039628 -2.247428 14 16 0 -2.079795 -0.001344 0.815690 15 1 0 -0.009767 2.549406 -1.654035 16 8 0 -3.154951 0.001365 -0.090587 17 8 0 -1.864681 0.003048 2.203940 18 1 0 -0.007999 -2.551485 -1.652698 19 1 0 -0.787573 -1.042543 -2.247079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875053 2.468989 1.346702 0.000000 5 C 2.468990 2.875057 2.438189 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438185 1.346701 7 C 1.343619 2.486299 3.780640 4.218162 3.674776 8 C 2.486298 1.343620 2.441687 3.674780 4.218168 9 H 3.499327 2.187599 1.090235 2.129648 3.441810 10 H 3.962756 3.470713 2.134098 1.089183 2.184223 11 H 3.470713 3.962760 3.393741 2.184226 1.089182 12 H 2.187601 3.499331 3.922997 3.441811 2.129651 13 H 2.143214 2.773404 4.222223 4.920912 4.602054 14 S 3.550385 3.550243 4.379359 5.009669 5.009835 15 H 2.137589 3.487069 4.664383 4.878610 4.045017 16 O 4.214883 4.215936 5.294792 6.099258 6.098599 17 O 4.269396 4.270644 4.708260 5.073525 5.072582 18 H 3.487063 2.137585 2.703052 4.045021 4.878614 19 H 2.773379 2.143199 3.453781 4.602041 4.920895 6 7 8 9 10 6 C 0.000000 7 C 2.441683 0.000000 8 C 3.780642 2.941021 0.000000 9 H 3.922994 4.658630 2.638035 0.000000 10 H 3.393736 5.305113 4.573321 2.493079 0.000000 11 H 2.134097 4.573316 5.305119 4.305533 2.457994 12 H 1.090238 2.638029 4.658632 5.013099 4.305532 13 H 3.453788 1.081195 2.700510 4.926533 6.004821 14 S 4.379697 3.540247 3.540110 4.835827 5.856938 15 H 2.703048 1.080015 4.020980 5.614287 5.937686 16 O 5.293291 3.809783 3.812216 5.675047 7.009225 17 O 4.706250 4.519791 4.522269 5.139621 5.744116 18 H 4.664381 4.020974 1.080010 2.439050 4.766363 19 H 4.222200 2.700486 1.081192 3.719203 5.562352 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562360 3.719201 0.000000 14 S 5.857190 4.836375 3.483369 0.000000 15 H 4.766355 2.439039 1.799418 4.109852 0.000000 16 O 7.008268 5.672572 3.366041 1.406167 4.339247 17 O 5.742730 5.136369 4.695469 1.404824 4.980825 18 H 5.937690 5.614285 3.722757 4.109562 5.100892 19 H 6.004804 4.926507 2.082172 3.483459 3.722739 16 17 18 19 16 O 0.000000 17 O 2.632423 0.000000 18 H 4.342872 4.984633 0.000000 19 H 3.368186 4.697339 1.799425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422598 0.5795282 0.5564223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5397349362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 -0.000001 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130023298400E-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=6.53D-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=2.54D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.52D-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 0.000123192 0.000003629 -0.000151961 2 6 0.000123530 -0.000003952 -0.000152608 3 6 0.000063830 0.000005439 -0.000068010 4 6 -0.000003275 -0.000003488 0.000006287 5 6 -0.000003354 0.000003403 0.000006429 6 6 0.000063468 -0.000005532 -0.000067622 7 6 0.000180839 -0.000005091 -0.000219767 8 6 0.000182409 0.000004982 -0.000221447 9 1 0.000005552 0.000000580 -0.000006300 10 1 -0.000006562 0.000000790 0.000004114 11 1 -0.000006562 -0.000000795 0.000004124 12 1 0.000005501 -0.000000585 -0.000006253 13 1 0.000020345 0.000000033 -0.000022023 14 16 -0.000340162 -0.000009939 0.000589434 15 1 0.000015142 -0.000000353 -0.000019134 16 8 0.000064884 0.000004503 0.000068458 17 8 -0.000524628 0.000006078 0.000297804 18 1 0.000015334 0.000000349 -0.000019346 19 1 0.000020518 -0.000000049 -0.000022178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589434 RMS 0.000138734 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 = 0.010347789 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45749 # 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 0.906687 0.743459 -0.969349 2 6 0 0.907194 -0.744558 -0.968943 3 6 0 1.948564 -1.416383 -0.172355 4 6 0 2.868674 -0.728622 0.530490 5 6 0 2.868255 0.729687 0.529992 6 6 0 1.947718 1.416432 -0.173287 7 6 0 0.006487 1.469417 -1.653385 8 6 0 0.007609 -1.471501 -1.652745 9 1 0 1.937985 -2.506518 -0.182462 10 1 0 3.637442 -1.228034 1.118615 11 1 0 3.636752 1.229947 1.117747 12 1 0 1.936492 2.506556 -0.184124 13 1 0 -0.779085 1.039390 -2.259137 14 16 0 -2.085065 -0.001518 0.824948 15 1 0 -0.002115 2.549333 -1.663803 16 8 0 -3.153525 0.001520 -0.089249 17 8 0 -1.881485 0.003260 2.214992 18 1 0 -0.000249 -2.551422 -1.662587 19 1 0 -0.778119 -1.042316 -2.258884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875053 2.468999 1.346703 0.000000 5 C 2.469000 2.875058 2.438183 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438179 1.346702 7 C 1.343608 2.486247 3.780603 4.218152 3.674786 8 C 2.486246 1.343609 2.441701 3.674790 4.218159 9 H 3.499302 2.187597 1.090233 2.129647 3.441804 10 H 3.962751 3.470720 2.134101 1.089177 2.184215 11 H 3.470720 3.962756 3.393731 2.184219 1.089177 12 H 2.187599 3.499306 3.922976 3.441804 2.129649 13 H 2.143118 2.773195 4.222032 4.920776 4.601982 14 S 3.567222 3.567039 4.389376 5.015468 5.015679 15 H 2.137608 3.487032 4.664383 4.878662 4.045104 16 O 4.220233 4.221367 5.296100 6.097874 6.097173 17 O 4.296723 4.298070 4.731183 5.092859 5.091852 18 H 3.487026 2.137604 2.703142 4.045109 4.878667 19 H 2.773168 2.143103 3.453742 4.601968 4.920758 6 7 8 9 10 6 C 0.000000 7 C 2.441696 0.000000 8 C 3.780605 2.940918 0.000000 9 H 3.922972 4.658579 2.638057 0.000000 10 H 3.393726 5.305098 4.573336 2.493086 0.000000 11 H 2.134100 4.573331 5.305105 4.305523 2.457982 12 H 1.090236 2.638050 4.658581 5.013074 4.305522 13 H 3.453749 1.081194 2.700217 4.926308 6.004676 14 S 4.389806 3.560951 3.560772 4.845083 5.859835 15 H 2.703138 1.080000 4.020860 5.614266 5.937738 16 O 5.294499 3.819282 3.821921 5.676479 7.006281 17 O 4.729031 4.547351 4.550054 5.160922 5.759921 18 H 4.664381 4.020855 1.079994 2.439167 4.766470 19 H 4.222007 2.700192 1.081190 3.719225 5.562299 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562309 3.719222 0.000000 14 S 5.860156 4.845780 3.507229 0.000000 15 H 4.766462 2.439155 1.799453 4.127881 0.000000 16 O 7.005265 5.673842 3.379875 1.406191 4.347638 17 O 5.758442 5.157442 4.722996 1.404881 5.005954 18 H 5.937743 5.614264 3.722417 4.127505 5.100755 19 H 6.004657 4.926280 2.081706 3.507333 3.722397 16 17 18 19 16 O 0.000000 17 O 2.632037 0.000000 18 H 4.351558 5.010096 0.000000 19 H 3.382227 4.725062 1.799459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357461 0.5775618 0.5536354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2850335825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130616507352E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=2.56D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-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 0.000115984 0.000003462 -0.000142292 2 6 0.000116342 -0.000003793 -0.000142988 3 6 0.000061094 0.000005181 -0.000065073 4 6 -0.000001344 -0.000003334 0.000003123 5 6 -0.000001428 0.000003240 0.000003279 6 6 0.000060702 -0.000005273 -0.000064648 7 6 0.000169371 -0.000004790 -0.000204431 8 6 0.000171051 0.000004702 -0.000206209 9 1 0.000005307 0.000000553 -0.000006011 10 1 -0.000005989 0.000000751 0.000003498 11 1 -0.000005990 -0.000000757 0.000003510 12 1 0.000005252 -0.000000558 -0.000005960 13 1 0.000019060 0.000000055 -0.000020416 14 16 -0.000323511 -0.000010510 0.000561066 15 1 0.000014169 -0.000000332 -0.000017785 16 8 0.000071499 0.000004733 0.000063576 17 8 -0.000505188 0.000006409 0.000276346 18 1 0.000014375 0.000000330 -0.000018010 19 1 0.000019245 -0.000000070 -0.000020579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561066 RMS 0.000131733 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 = 0.011279653 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.70177 # 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 0.911980 0.743441 -0.975780 2 6 0 0.912511 -0.744549 -0.975402 3 6 0 1.951268 -1.416377 -0.175406 4 6 0 2.868867 -0.728623 0.530725 5 6 0 2.868442 0.729685 0.530232 6 6 0 1.950404 1.416419 -0.176317 7 6 0 0.014019 1.469362 -1.662773 8 6 0 0.015215 -1.471456 -1.662225 9 1 0 1.940883 -2.506508 -0.185767 10 1 0 3.635635 -1.228028 1.121450 11 1 0 3.634940 1.229941 1.120586 12 1 0 1.939361 2.506541 -0.187398 13 1 0 -0.769839 1.039161 -2.270616 14 16 0 -2.090326 -0.001712 0.834231 15 1 0 0.005442 2.549262 -1.673385 16 8 0 -3.151835 0.001693 -0.088065 17 8 0 -1.898568 0.003497 2.226011 18 1 0 0.007419 -2.551360 -1.672304 19 1 0 -0.768786 -1.042096 -2.270470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526961 1.473215 0.000000 4 C 2.875054 2.469008 1.346704 0.000000 5 C 2.469009 2.875059 2.438178 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438174 1.346704 7 C 1.343598 2.486195 3.780566 4.218142 3.674796 8 C 2.486194 1.343599 2.441714 3.674800 4.218150 9 H 3.499276 2.187595 1.090230 2.129646 3.441797 10 H 3.962746 3.470727 2.134104 1.089172 2.184208 11 H 3.470727 3.962751 3.393721 2.184211 1.089171 12 H 2.187597 3.499280 3.922955 3.441798 2.129649 13 H 2.143027 2.772995 4.221847 4.920645 4.601914 14 S 3.584024 3.583798 4.399446 5.021365 5.021627 15 H 2.137628 3.486996 4.664383 4.878712 4.045189 16 O 4.225260 4.226483 5.297190 6.096320 6.095572 17 O 4.324137 4.325597 4.754375 5.112576 5.111496 18 H 3.486989 2.137623 2.703228 4.045194 4.878717 19 H 2.772966 2.143011 3.453705 4.601899 4.920627 6 7 8 9 10 6 C 0.000000 7 C 2.441708 0.000000 8 C 3.780569 2.940818 0.000000 9 H 3.922951 4.658529 2.638078 0.000000 10 H 3.393716 5.305083 4.573351 2.493093 0.000000 11 H 2.134103 4.573345 5.305091 4.305513 2.457969 12 H 1.090234 2.638071 4.658532 5.013050 4.305512 13 H 3.453713 1.081193 2.699935 4.926092 6.004536 14 S 4.399977 3.581530 3.581305 4.854385 5.862847 15 H 2.703224 1.079986 4.020745 5.614245 5.937787 16 O 5.295477 3.828367 3.831235 5.677711 7.003206 17 O 4.752064 4.574865 4.577820 5.182488 5.776168 18 H 4.664380 4.020739 1.079979 2.439280 4.766574 19 H 4.221820 2.699908 1.081189 3.719247 5.562249 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562259 3.719243 0.000000 14 S 5.863245 4.855248 3.530889 0.000000 15 H 4.766564 2.439267 1.799486 4.145823 0.000000 16 O 7.002125 5.674893 3.393195 1.406216 4.355657 17 O 5.774586 5.178752 4.750399 1.404938 5.031050 18 H 5.937793 5.614242 3.722090 4.145354 5.100622 19 H 6.004517 4.926061 2.081258 3.531011 3.722068 16 17 18 19 16 O 0.000000 17 O 2.631659 0.000000 18 H 4.359906 5.035568 0.000000 19 H 3.395779 4.752686 1.799493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294399 0.5755751 0.5508679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0335429561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 -0.000001 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131177360225E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=2.59D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-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 0.000108815 0.000003278 -0.000132714 2 6 0.000109197 -0.000003619 -0.000133463 3 6 0.000058375 0.000004903 -0.000062130 4 6 0.000000639 -0.000003157 0.000000089 5 6 0.000000548 0.000003055 0.000000266 6 6 0.000057950 -0.000004994 -0.000061668 7 6 0.000157935 -0.000004471 -0.000189305 8 6 0.000159731 0.000004404 -0.000191190 9 1 0.000005066 0.000000526 -0.000005724 10 1 -0.000005405 0.000000708 0.000002906 11 1 -0.000005406 -0.000000715 0.000002920 12 1 0.000005007 -0.000000531 -0.000005668 13 1 0.000017769 0.000000072 -0.000018842 14 16 -0.000307199 -0.000011109 0.000532860 15 1 0.000013197 -0.000000311 -0.000016451 16 8 0.000078045 0.000004973 0.000059014 17 8 -0.000485648 0.000006763 0.000254806 18 1 0.000013419 0.000000311 -0.000016692 19 1 0.000017967 -0.000000085 -0.000019014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532860 RMS 0.000124809 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 = 0.012375035 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94605 # 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 0.917234 0.743423 -0.982128 2 6 0 0.917793 -0.744540 -0.981783 3 6 0 1.954008 -1.416370 -0.178491 4 6 0 2.869159 -0.728624 0.530818 5 6 0 2.868727 0.729683 0.530333 6 6 0 1.953122 1.416407 -0.179378 7 6 0 0.021448 1.469308 -1.671973 8 6 0 0.022729 -1.471414 -1.671528 9 1 0 1.943815 -2.506499 -0.189103 10 1 0 3.633982 -1.228022 1.124054 11 1 0 3.633281 1.229934 1.123196 12 1 0 1.942259 2.506527 -0.190695 13 1 0 -0.760744 1.038940 -2.281839 14 16 0 -2.095578 -0.001930 0.843537 15 1 0 0.012891 2.549193 -1.682763 16 8 0 -3.149859 0.001887 -0.087048 17 8 0 -1.915948 0.003763 2.236991 18 1 0 0.014992 -2.551302 -1.681835 19 1 0 -0.759591 -1.041885 -2.281815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875054 2.469017 1.346706 0.000000 5 C 2.469018 2.875060 2.438173 1.458307 0.000000 6 C 1.473220 2.526945 2.832778 2.438168 1.346705 7 C 1.343588 2.486145 3.780531 4.218133 3.674805 8 C 2.486145 1.343590 2.441726 3.674810 4.218142 9 H 3.499250 2.187593 1.090228 2.129645 3.441790 10 H 3.962741 3.470733 2.134107 1.089166 2.184199 11 H 3.470733 3.962746 3.393711 2.184203 1.089165 12 H 2.187595 3.499255 3.922933 3.441791 2.129648 13 H 2.142940 2.772802 4.221670 4.920520 4.601849 14 S 3.600783 3.600509 4.409572 5.027374 5.027691 15 H 2.137647 3.486961 4.664382 4.878759 4.045270 16 O 4.229929 4.231253 5.298044 6.094587 6.093786 17 O 4.351636 4.353223 4.777854 5.132705 5.131545 18 H 3.486953 2.137641 2.703312 4.045276 4.878765 19 H 2.772771 2.142922 3.453669 4.601833 4.920500 6 7 8 9 10 6 C 0.000000 7 C 2.441720 0.000000 8 C 3.780534 2.940723 0.000000 9 H 3.922929 4.658481 2.638097 0.000000 10 H 3.393705 5.305069 4.573365 2.493100 0.000000 11 H 2.134106 4.573358 5.305077 4.305503 2.457956 12 H 1.090232 2.638089 4.658483 5.013026 4.305502 13 H 3.453678 1.081194 2.699664 4.925883 6.004402 14 S 4.410216 3.601962 3.601689 4.863734 5.865991 15 H 2.703306 1.079972 4.020635 5.614224 5.937834 16 O 5.296207 3.836992 3.840119 5.678727 6.999996 17 O 4.775364 4.602317 4.605555 5.204336 5.792896 18 H 4.664379 4.020627 1.079965 2.439389 4.766673 19 H 4.221641 2.699634 1.081189 3.719267 5.562201 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562212 3.719263 0.000000 14 S 5.866474 4.864783 3.554317 0.000000 15 H 4.766663 2.439374 1.799518 4.163659 0.000000 16 O 6.998842 5.675705 3.405945 1.406241 4.363263 17 O 5.791198 5.200311 4.777647 1.404995 5.056095 18 H 5.937841 5.614221 3.721775 4.163089 5.100495 19 H 6.004381 4.925850 2.080826 3.554462 3.721752 16 17 18 19 16 O 0.000000 17 O 2.631292 0.000000 18 H 4.367883 5.061036 0.000000 19 H 3.408790 4.780183 1.799526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233484 0.5735680 0.5481208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7854242230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 -0.000001 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131706262379E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=2.61D-08 Max=2.86D-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 0.000101693 0.000003076 -0.000123260 2 6 0.000102100 -0.000003431 -0.000124067 3 6 0.000055712 0.000004606 -0.000059191 4 6 0.000002658 -0.000002984 -0.000002809 5 6 0.000002560 0.000002872 -0.000002610 6 6 0.000055249 -0.000004696 -0.000058686 7 6 0.000146577 -0.000004151 -0.000174442 8 6 0.000148503 0.000004103 -0.000176447 9 1 0.000004828 0.000000495 -0.000005437 10 1 -0.000004810 0.000000663 0.000002341 11 1 -0.000004813 -0.000000671 0.000002357 12 1 0.000004763 -0.000000499 -0.000005375 13 1 0.000016473 0.000000090 -0.000017295 14 16 -0.000291306 -0.000011733 0.000504856 15 1 0.000012240 -0.000000288 -0.000015149 16 8 0.000084473 0.000005222 0.000054838 17 8 -0.000466065 0.000007137 0.000233260 18 1 0.000012477 0.000000291 -0.000015405 19 1 0.000016685 -0.000000103 -0.000017477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504856 RMS 0.000117989 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 = 0.013658965 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19033 # 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 0.922445 0.743405 -0.988382 2 6 0 0.923034 -0.744531 -0.988076 3 6 0 1.956787 -1.416364 -0.181613 4 6 0 2.869564 -0.728625 0.530758 5 6 0 2.869124 0.729680 0.530283 6 6 0 1.955876 1.416394 -0.182471 7 6 0 0.028760 1.469257 -1.680964 8 6 0 0.030137 -1.471374 -1.680637 9 1 0 1.946785 -2.506490 -0.192469 10 1 0 3.632505 -1.228016 1.126409 11 1 0 3.631796 1.229927 1.125557 12 1 0 1.945189 2.506511 -0.194017 13 1 0 -0.751822 1.038728 -2.292779 14 16 0 -2.100819 -0.002175 0.852866 15 1 0 0.020216 2.549127 -1.691919 16 8 0 -3.147574 0.002103 -0.086213 17 8 0 -1.933643 0.004062 2.247923 18 1 0 0.022460 -2.551246 -1.691166 19 1 0 -0.750556 -1.041683 -2.292892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526924 1.473223 0.000000 4 C 2.875054 2.469026 1.346707 0.000000 5 C 2.469027 2.875061 2.438167 1.458305 0.000000 6 C 1.473223 2.526927 2.832759 2.438161 1.346706 7 C 1.343579 2.486097 3.780496 4.218124 3.674814 8 C 2.486096 1.343580 2.441737 3.674819 4.218134 9 H 3.499224 2.187591 1.090226 2.129644 3.441784 10 H 3.962735 3.470739 2.134110 1.089160 2.184191 11 H 3.470739 3.962741 3.393701 2.184195 1.089159 12 H 2.187593 3.499229 3.922912 3.441784 2.129647 13 H 2.142857 2.772617 4.221500 4.920400 4.601787 14 S 3.617487 3.617160 4.419756 5.033507 5.033886 15 H 2.137665 3.486927 4.664381 4.878805 4.045349 16 O 4.234205 4.235643 5.298646 6.092665 6.091805 17 O 4.379217 4.380946 4.801635 5.153279 5.152027 18 H 3.486918 2.137659 2.703392 4.045355 4.878811 19 H 2.772583 2.142837 3.453635 4.601769 4.920379 6 7 8 9 10 6 C 0.000000 7 C 2.441731 0.000000 8 C 3.780500 2.940631 0.000000 9 H 3.922908 4.658434 2.638115 0.000000 10 H 3.393694 5.305054 4.573378 2.493107 0.000000 11 H 2.134108 4.573370 5.305064 4.305492 2.457943 12 H 1.090231 2.638106 4.658437 5.013002 4.305491 13 H 3.453645 1.081195 2.699405 4.925683 6.004273 14 S 4.420525 3.622226 3.621900 4.873132 5.869286 15 H 2.703386 1.079959 4.020529 5.614203 5.937879 16 O 5.296668 3.845111 3.848529 5.679509 6.996650 17 O 4.798944 4.629684 4.633242 5.226481 5.810148 18 H 4.664378 4.020521 1.079951 2.439492 4.766769 19 H 4.221468 2.699372 1.081190 3.719286 5.562155 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 5.562166 3.719282 0.000000 14 S 5.869865 4.874387 3.577479 0.000000 15 H 4.766757 2.439476 1.799550 4.181371 0.000000 16 O 6.995413 5.676259 3.418063 1.406266 4.370414 17 O 5.808319 5.222132 4.804707 1.405051 5.081070 18 H 5.937887 5.614200 3.721473 4.180691 5.100373 19 H 6.004250 4.925647 2.080411 3.577650 3.721448 16 17 18 19 16 O 0.000000 17 O 2.630935 0.000000 18 H 4.375452 5.086488 0.000000 19 H 3.421201 4.807523 1.799558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174797 0.5715403 0.5453951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5408568360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000372 -0.000001 -0.000459 Rot= 1.000000 -0.000001 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132203741400E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=2.64D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-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 0.000094676 0.000002860 -0.000113959 2 6 0.000095109 -0.000003228 -0.000114826 3 6 0.000053091 0.000004287 -0.000056276 4 6 0.000004722 -0.000002793 -0.000005557 5 6 0.000004616 0.000002670 -0.000005337 6 6 0.000052586 -0.000004378 -0.000055728 7 6 0.000135338 -0.000003814 -0.000159885 8 6 0.000137407 0.000003786 -0.000162022 9 1 0.000004596 0.000000462 -0.000005153 10 1 -0.000004206 0.000000614 0.000001806 11 1 -0.000004209 -0.000000624 0.000001824 12 1 0.000004526 -0.000000466 -0.000005085 13 1 0.000015179 0.000000101 -0.000015792 14 16 -0.000275928 -0.000012397 0.000477166 15 1 0.000011292 -0.000000264 -0.000013873 16 8 0.000090759 0.000005485 0.000051115 17 8 -0.000446507 0.000007542 0.000211713 18 1 0.000011547 0.000000269 -0.000014145 19 1 0.000015407 -0.000000112 -0.000015985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477166 RMS 0.000111302 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 = 0.015174230 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43461 # 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 0.927604 0.743387 -0.994533 2 6 0 0.928229 -0.744523 -0.994269 3 6 0 1.959611 -1.416358 -0.184771 4 6 0 2.870098 -0.728626 0.530534 5 6 0 2.869649 0.729677 0.530069 6 6 0 1.958671 1.416381 -0.185598 7 6 0 0.035937 1.469208 -1.689726 8 6 0 0.037424 -1.471336 -1.689533 9 1 0 1.949797 -2.506481 -0.195867 10 1 0 3.631228 -1.228011 1.128491 11 1 0 3.630510 1.229919 1.127648 12 1 0 1.948155 2.506496 -0.197365 13 1 0 -0.743100 1.038523 -2.303401 14 16 0 -2.106049 -0.002452 0.862214 15 1 0 0.027400 2.549063 -1.700830 16 8 0 -3.144955 0.002346 -0.085575 17 8 0 -1.951676 0.004400 2.258798 18 1 0 0.029808 -2.551193 -1.700276 19 1 0 -0.741705 -1.041490 -2.303670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526905 1.473227 0.000000 4 C 2.875054 2.469034 1.346708 0.000000 5 C 2.469035 2.875061 2.438161 1.458303 0.000000 6 C 1.473227 2.526908 2.832740 2.438155 1.346707 7 C 1.343570 2.486051 3.780463 4.218115 3.674822 8 C 2.486050 1.343572 2.441748 3.674828 4.218126 9 H 3.499198 2.187589 1.090224 2.129643 3.441777 10 H 3.962729 3.470745 2.134112 1.089154 2.184182 11 H 3.470745 3.962736 3.393690 2.184187 1.089153 12 H 2.187591 3.499203 3.922891 3.441777 2.129647 13 H 2.142778 2.772440 4.221337 4.920286 4.601727 14 S 3.634121 3.633737 4.430000 5.039780 5.040229 15 H 2.137684 3.486894 4.664380 4.878849 4.045424 16 O 4.238052 4.239619 5.298977 6.090548 6.089622 17 O 4.406871 4.408762 4.825738 5.174334 5.172978 18 H 3.486885 2.137677 2.703469 4.045431 4.878856 19 H 2.772403 2.142756 3.453602 4.601708 4.920263 6 7 8 9 10 6 C 0.000000 7 C 2.441741 0.000000 8 C 3.780467 2.940545 0.000000 9 H 3.922886 4.658388 2.638131 0.000000 10 H 3.393683 5.305040 4.573390 2.493114 0.000000 11 H 2.134111 4.573381 5.305051 4.305482 2.457930 12 H 1.090229 2.638121 4.658391 5.012977 4.305481 13 H 3.453613 1.081197 2.699157 4.925490 6.004149 14 S 4.430909 3.642292 3.641910 4.882580 5.872754 15 H 2.703462 1.079946 4.020428 5.614183 5.937922 16 O 5.296839 3.852670 3.856418 5.680042 6.993167 17 O 4.822818 4.656942 4.660862 5.248943 5.827970 18 H 4.664377 4.020419 1.079937 2.439591 4.766860 19 H 4.221303 2.699122 1.081192 3.719304 5.562110 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 5.562122 3.719299 0.000000 14 S 5.873441 4.884066 3.600331 0.000000 15 H 4.766848 2.439574 1.799581 4.198932 0.000000 16 O 6.991837 5.676534 3.429479 1.406291 4.377060 17 O 5.825993 5.244225 4.831535 1.405107 5.105948 18 H 5.937930 5.614179 3.721184 4.198133 5.100256 19 H 6.004125 4.925451 2.080013 3.600536 3.721157 16 17 18 19 16 O 0.000000 17 O 2.630591 0.000000 18 H 4.382572 5.111908 0.000000 19 H 3.432950 4.834670 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118438 0.5694917 0.5426920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3000475729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000370 -0.000001 -0.000453 Rot= 1.000000 -0.000001 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132670447708E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=2.66D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-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 0.000087792 0.000002622 -0.000104843 2 6 0.000088254 -0.000003008 -0.000105776 3 6 0.000050530 0.000003946 -0.000053403 4 6 0.000006825 -0.000002581 -0.000008151 5 6 0.000006706 0.000002445 -0.000007903 6 6 0.000049983 -0.000004038 -0.000052806 7 6 0.000124258 -0.000003467 -0.000145679 8 6 0.000126482 0.000003458 -0.000147958 9 1 0.000004370 0.000000427 -0.000004872 10 1 -0.000003594 0.000000562 0.000001303 11 1 -0.000003600 -0.000000573 0.000001326 12 1 0.000004293 -0.000000431 -0.000004798 13 1 0.000013890 0.000000107 -0.000014330 14 16 -0.000261147 -0.000013101 0.000449867 15 1 0.000010360 -0.000000241 -0.000012629 16 8 0.000096867 0.000005763 0.000047910 17 8 -0.000427038 0.000007978 0.000190201 18 1 0.000010634 0.000000247 -0.000012919 19 1 0.000014136 -0.000000117 -0.000014539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449867 RMS 0.000104777 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 = 0.016965467 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67888 # 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 0.932704 0.743368 -1.000565 2 6 0 0.933370 -0.744515 -1.000351 3 6 0 1.962486 -1.416353 -0.187970 4 6 0 2.870779 -0.728628 0.530129 5 6 0 2.870318 0.729673 0.529677 6 6 0 1.961513 1.416368 -0.188758 7 6 0 0.042960 1.469161 -1.698232 8 6 0 0.044573 -1.471302 -1.698192 9 1 0 1.952858 -2.506472 -0.199300 10 1 0 3.630178 -1.228005 1.130277 11 1 0 3.629450 1.229911 1.129444 12 1 0 1.951161 2.506480 -0.200737 13 1 0 -0.734608 1.038328 -2.313669 14 16 0 -2.111268 -0.002766 0.871577 15 1 0 0.034424 2.549002 -1.709471 16 8 0 -3.141978 0.002619 -0.085152 17 8 0 -1.970065 0.004784 2.269606 18 1 0 0.037019 -2.551143 -1.709144 19 1 0 -0.733065 -1.041304 -2.314116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526887 1.473230 0.000000 4 C 2.875053 2.469043 1.346710 0.000000 5 C 2.469044 2.875062 2.438156 1.458301 0.000000 6 C 1.473231 2.526890 2.832721 2.438149 1.346709 7 C 1.343561 2.486006 3.780431 4.218107 3.674829 8 C 2.486006 1.343564 2.441758 3.674836 4.218119 9 H 3.499172 2.187586 1.090221 2.129642 3.441770 10 H 3.962722 3.470750 2.134114 1.089147 2.184173 11 H 3.470750 3.962730 3.393679 2.184178 1.089146 12 H 2.187588 3.499178 3.922869 3.441770 2.129647 13 H 2.142702 2.772270 4.221181 4.920176 4.601671 14 S 3.650671 3.650223 4.440308 5.046211 5.046738 15 H 2.137702 3.486862 4.664379 4.878891 4.045496 16 O 4.241429 4.243142 5.299019 6.088229 6.087226 17 O 4.434591 4.436665 4.850182 5.195906 5.194432 18 H 3.486852 2.137695 2.703543 4.045504 4.878899 19 H 2.772230 2.142678 3.453571 4.601650 4.920151 6 7 8 9 10 6 C 0.000000 7 C 2.441750 0.000000 8 C 3.780435 2.940463 0.000000 9 H 3.922864 4.658344 2.638145 0.000000 10 H 3.393671 5.305025 4.573400 2.493121 0.000000 11 H 2.134112 4.573390 5.305037 4.305471 2.457916 12 H 1.090227 2.638134 4.658347 5.012953 4.305470 13 H 3.453582 1.081200 2.698921 4.925306 6.004030 14 S 4.441373 3.662128 3.661688 4.892079 5.876422 15 H 2.703535 1.079933 4.020332 5.614163 5.937963 16 O 5.296701 3.859611 3.863734 5.680309 6.989549 17 O 4.847002 4.684058 4.688391 5.271738 5.846414 18 H 4.664375 4.020323 1.079923 2.439685 4.766948 19 H 4.221143 2.698882 1.081194 3.719321 5.562067 11 12 13 14 15 11 H 0.000000 12 H 2.493123 0.000000 13 H 5.562080 3.719316 0.000000 14 S 5.877230 4.893823 3.622825 0.000000 15 H 4.766934 2.439666 1.799611 4.216316 0.000000 16 O 6.988113 5.676508 3.440118 1.406315 4.383150 17 O 5.844268 5.266602 4.858083 1.405162 5.130699 18 H 5.937972 5.614159 3.720908 4.215387 5.100146 19 H 6.004004 4.925263 2.079633 3.623072 3.720878 16 17 18 19 16 O 0.000000 17 O 2.630260 0.000000 18 H 4.389199 5.137275 0.000000 19 H 3.443969 4.861582 1.799620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064523 0.5674219 0.5400128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0632323685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000369 -0.000001 -0.000447 Rot= 1.000000 -0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107152574E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=2.69D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-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 0.000081060 0.000002367 -0.000095939 2 6 0.000081556 -0.000002774 -0.000096947 3 6 0.000048049 0.000003585 -0.000050574 4 6 0.000008954 -0.000002360 -0.000010584 5 6 0.000008826 0.000002212 -0.000010311 6 6 0.000047451 -0.000003678 -0.000049923 7 6 0.000113385 -0.000003111 -0.000131867 8 6 0.000115781 0.000003120 -0.000134308 9 1 0.000004153 0.000000390 -0.000004598 10 1 -0.000002977 0.000000507 0.000000835 11 1 -0.000002983 -0.000000520 0.000000859 12 1 0.000004069 -0.000000393 -0.000004518 13 1 0.000012613 0.000000108 -0.000012919 14 16 -0.000247045 -0.000013852 0.000423044 15 1 0.000009446 -0.000000215 -0.000011419 16 8 0.000102768 0.000006056 0.000045288 17 8 -0.000407721 0.000008452 0.000168751 18 1 0.000009741 0.000000224 -0.000011731 19 1 0.000012876 -0.000000117 -0.000013140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423044 RMS 0.000098445 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 = 0.019091727 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.92316 # 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 0.937736 0.743349 -1.006465 2 6 0 0.938450 -0.744508 -1.006307 3 6 0 1.965419 -1.416348 -0.191209 4 6 0 2.871626 -0.728630 0.529529 5 6 0 2.871152 0.729669 0.529091 6 6 0 1.964407 1.416354 -0.191952 7 6 0 0.049807 1.469116 -1.706451 8 6 0 0.051565 -1.471270 -1.706588 9 1 0 1.955973 -2.506464 -0.202768 10 1 0 3.629387 -1.228001 1.131737 11 1 0 3.628646 1.229902 1.130918 12 1 0 1.954214 2.506463 -0.204135 13 1 0 -0.726378 1.038140 -2.323539 14 16 0 -2.116474 -0.003123 0.880949 15 1 0 0.041263 2.548943 -1.717810 16 8 0 -3.138615 0.002928 -0.084961 17 8 0 -1.988833 0.005221 2.280330 18 1 0 0.044076 -2.551096 -1.717746 19 1 0 -0.724664 -1.041128 -2.324191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526868 1.473234 0.000000 4 C 2.875053 2.469051 1.346711 0.000000 5 C 2.469052 2.875063 2.438150 1.458299 0.000000 6 C 1.473234 2.526872 2.832702 2.438142 1.346710 7 C 1.343554 2.485964 3.780400 4.218098 3.674836 8 C 2.485963 1.343556 2.441767 3.674844 4.218112 9 H 3.499146 2.187583 1.090219 2.129642 3.441763 10 H 3.962715 3.470755 2.134116 1.089141 2.184164 11 H 3.470754 3.962724 3.393668 2.184169 1.089140 12 H 2.187586 3.499152 3.922848 3.441763 2.129647 13 H 2.142630 2.772108 4.221031 4.920071 4.601617 14 S 3.667118 3.666599 4.450683 5.052821 5.053435 15 H 2.137720 3.486832 4.664377 4.878931 4.045565 16 O 4.244294 4.246174 5.298754 6.085702 6.084613 17 O 4.462361 4.464646 4.874984 5.218036 5.216428 18 H 3.486821 2.137712 2.703613 4.045574 4.878941 19 H 2.772063 2.142604 3.453541 4.601595 4.920045 6 7 8 9 10 6 C 0.000000 7 C 2.441758 0.000000 8 C 3.780405 2.940387 0.000000 9 H 3.922842 4.658301 2.638156 0.000000 10 H 3.393659 5.305011 4.573410 2.493128 0.000000 11 H 2.134114 4.573399 5.305024 4.305460 2.457903 12 H 1.090225 2.638145 4.658305 5.012928 4.305459 13 H 3.453553 1.081204 2.698696 4.925128 6.003916 14 S 4.451924 3.681698 3.681195 4.901631 5.880318 15 H 2.703605 1.079921 4.020243 5.614144 5.938001 16 O 5.296230 3.865873 3.870424 5.680295 6.985799 17 O 4.871507 4.710994 4.715800 5.294887 5.865534 18 H 4.664373 4.020232 1.079910 2.439774 4.767031 19 H 4.220991 2.698654 1.081197 3.719336 5.562025 11 12 13 14 15 11 H 0.000000 12 H 2.493130 0.000000 13 H 5.562039 3.719331 0.000000 14 S 5.881262 4.903666 3.644906 0.000000 15 H 4.767016 2.439753 1.799641 4.233489 0.000000 16 O 6.984243 5.676161 3.449896 1.406340 4.388624 17 O 5.863196 5.289273 4.884294 1.405215 5.155283 18 H 5.938011 5.614139 3.720645 4.232418 5.100041 19 H 6.003888 4.925081 2.079268 3.645204 3.720612 16 17 18 19 16 O 0.000000 17 O 2.629944 0.000000 18 H 4.395287 5.162566 0.000000 19 H 3.454180 4.888208 1.799651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013186 0.5653304 0.5373590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8306819613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000366 -0.000001 -0.000439 Rot= 1.000000 -0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133514743692E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.04D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-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 0.000074519 0.000002085 -0.000087279 2 6 0.000075047 -0.000002526 -0.000088367 3 6 0.000045660 0.000003202 -0.000047809 4 6 0.000011105 -0.000002124 -0.000012857 5 6 0.000010968 0.000001962 -0.000012548 6 6 0.000045006 -0.000003295 -0.000047101 7 6 0.000102755 -0.000002744 -0.000118486 8 6 0.000105339 0.000002775 -0.000121104 9 1 0.000003944 0.000000352 -0.000004328 10 1 -0.000002357 0.000000449 0.000000403 11 1 -0.000002365 -0.000000463 0.000000427 12 1 0.000003851 -0.000000352 -0.000004240 13 1 0.000011348 0.000000103 -0.000011559 14 16 -0.000233715 -0.000014659 0.000396781 15 1 0.000008555 -0.000000187 -0.000010246 16 8 0.000108442 0.000006369 0.000043309 17 8 -0.000388609 0.000008968 0.000147384 18 1 0.000008871 0.000000202 -0.000010582 19 1 0.000011636 -0.000000115 -0.000011797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396781 RMS 0.000092334 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 = 0.021619591 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16743 # 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 0.942691 0.743330 -1.012214 2 6 0 0.943459 -0.744501 -1.012122 3 6 0 1.968417 -1.416343 -0.194492 4 6 0 2.872663 -0.728632 0.528715 5 6 0 2.872174 0.729664 0.528295 6 6 0 1.967360 1.416339 -0.195183 7 6 0 0.056453 1.469073 -1.714350 8 6 0 0.058379 -1.471242 -1.714691 9 1 0 1.959150 -2.506456 -0.206275 10 1 0 3.628890 -1.227996 1.132841 11 1 0 3.628134 1.229893 1.132038 12 1 0 1.957319 2.506446 -0.207559 13 1 0 -0.718450 1.037959 -2.332961 14 16 0 -2.121668 -0.003531 0.890322 15 1 0 0.047894 2.548887 -1.725813 16 8 0 -3.134841 0.003278 -0.085020 17 8 0 -2.008002 0.005721 2.290954 18 1 0 0.050957 -2.551053 -1.726052 19 1 0 -0.716539 -1.040960 -2.333849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875052 2.469060 1.346713 0.000000 5 C 2.469061 2.875063 2.438144 1.458296 0.000000 6 C 1.473237 2.526854 2.832682 2.438135 1.346711 7 C 1.343546 2.485923 3.780370 4.218090 3.674843 8 C 2.485922 1.343549 2.441775 3.674851 4.218106 9 H 3.499120 2.187579 1.090216 2.129641 3.441755 10 H 3.962708 3.470760 2.134118 1.089134 2.184154 11 H 3.470759 3.962718 3.393657 2.184160 1.089133 12 H 2.187583 3.499127 3.922826 3.441756 2.129647 13 H 2.142561 2.771953 4.220889 4.919972 4.601566 14 S 3.683442 3.682844 4.461128 5.059632 5.060346 15 H 2.137738 3.486804 4.664376 4.878970 4.045632 16 O 4.246602 4.248673 5.298165 6.082965 6.081778 17 O 4.490164 4.492690 4.900165 5.240767 5.239005 18 H 3.486791 2.137729 2.703681 4.045641 4.878980 19 H 2.771904 2.142532 3.453512 4.601542 4.919943 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780376 2.940316 0.000000 9 H 3.922820 4.658259 2.638166 0.000000 10 H 3.393647 5.304996 4.573418 2.493135 0.000000 11 H 2.134115 4.573406 5.305012 4.305449 2.457889 12 H 1.090223 2.638153 4.658264 5.012903 4.305448 13 H 3.453526 1.081209 2.698483 4.924959 6.003807 14 S 4.462567 3.700958 3.700389 4.911236 5.884475 15 H 2.703672 1.079909 4.020158 5.614125 5.938037 16 O 5.295407 3.871385 3.876428 5.679984 6.981925 17 O 4.896347 4.737703 4.743052 5.318410 5.885391 18 H 4.664371 4.020147 1.079896 2.439859 4.767111 19 H 4.220844 2.698436 1.081202 3.719350 5.561985 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.562001 3.719344 0.000000 14 S 5.885575 4.913600 3.666507 0.000000 15 H 4.767094 2.439836 1.799670 4.250412 0.000000 16 O 6.980233 5.675469 3.458721 1.406363 4.393419 17 O 5.882832 5.312246 4.910096 1.405267 5.179654 18 H 5.938049 5.614119 3.720395 4.249187 5.099941 19 H 6.003776 4.924907 2.078920 3.666869 3.720358 16 17 18 19 16 O 0.000000 17 O 2.629644 0.000000 18 H 4.400785 5.187749 0.000000 19 H 3.463503 4.914491 1.799681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964586 0.5632169 0.5347324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6027081078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-IRC-pm6.chk" B after Tr= 0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000001 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894220499E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.07D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.75D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-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 0.000068187 0.000001794 -0.000078885 2 6 0.000068767 -0.000002252 -0.000080066 3 6 0.000043369 0.000002798 -0.000045116 4 6 0.000013278 -0.000001876 -0.000014962 5 6 0.000013123 0.000001700 -0.000014628 6 6 0.000042654 -0.000002898 -0.000044341 7 6 0.000092404 -0.000002376 -0.000105563 8 6 0.000095194 0.000002416 -0.000108385 9 1 0.000003744 0.000000310 -0.000004066 10 1 -0.000001737 0.000000388 0.000000004 11 1 -0.000001745 -0.000000404 0.000000032 12 1 0.000003644 -0.000000312 -0.000003970 13 1 0.000010107 0.000000096 -0.000010252 14 16 -0.000221220 -0.000015530 0.000371144 15 1 0.000007688 -0.000000163 -0.000009116 16 8 0.000113862 0.000006703 0.000042026 17 8 -0.000369764 0.000009534 0.000126130 18 1 0.000008033 0.000000176 -0.000009478 19 1 0.000010413 -0.000000105 -0.000010508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371144 RMS 0.000086476 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 = 0.024624696 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41170 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -14.41170 2 -0.01735 -14.16743 3 -0.01731 -13.92316 4 -0.01727 -13.67888 5 -0.01722 -13.43461 6 -0.01717 -13.19033 7 -0.01712 -12.94605 8 -0.01706 -12.70177 9 -0.01700 -12.45749 10 -0.01694 -12.21321 11 -0.01688 -11.96892 12 -0.01681 -11.72464 13 -0.01673 -11.48036 14 -0.01666 -11.23607 15 -0.01658 -10.99179 16 -0.01650 -10.74750 17 -0.01641 -10.50322 18 -0.01632 -10.25893 19 -0.01623 -10.01465 20 -0.01614 -9.77037 21 -0.01604 -9.52608 22 -0.01593 -9.28180 23 -0.01583 -9.03751 24 -0.01572 -8.79323 25 -0.01560 -8.54894 26 -0.01548 -8.30466 27 -0.01536 -8.06037 28 -0.01523 -7.81609 29 -0.01510 -7.57181 30 -0.01495 -7.32753 31 -0.01480 -7.08324 32 -0.01464 -6.83896 33 -0.01447 -6.59468 34 -0.01429 -6.35040 35 -0.01409 -6.10611 36 -0.01388 -5.86183 37 -0.01366 -5.61755 38 -0.01341 -5.37327 39 -0.01315 -5.12899 40 -0.01286 -4.88472 41 -0.01255 -4.64046 42 -0.01221 -4.39620 43 -0.01184 -4.15196 44 -0.01143 -3.90772 45 -0.01098 -3.66349 46 -0.01049 -3.41927 47 -0.00995 -3.17505 48 -0.00935 -2.93083 49 -0.00869 -2.68661 50 -0.00797 -2.44238 51 -0.00718 -2.19815 52 -0.00633 -1.95391 53 -0.00543 -1.70967 54 -0.00448 -1.46542 55 -0.00351 -1.22116 56 -0.00254 -0.97691 57 -0.00162 -0.73266 58 -0.00082 -0.48843 59 -0.00023 -0.24422 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00137 0.48844 63 -0.00339 0.73268 64 -0.00647 0.97693 65 -0.01052 1.22119 66 -0.01536 1.46545 67 -0.02076 1.70970 68 -0.02654 1.95395 69 -0.03251 2.19820 70 -0.03853 2.44246 71 -0.04447 2.68671 72 -0.05023 2.93096 73 -0.05571 3.17521 74 -0.06082 3.41945 75 -0.06548 3.66367 76 -0.06964 3.90785 77 -0.07325 4.15197 78 -0.07630 4.39597 79 -0.07884 4.63982 80 -0.08093 4.88357 81 -0.08267 5.12739 82 -0.08415 5.37134 83 -0.08540 5.61537 84 -0.08648 5.85939 85 -0.08741 6.10335 86 -0.08822 6.34728 87 -0.08896 6.59123 88 -0.08963 6.83526 89 -0.09027 7.07938 90 -0.09087 7.32357 91 -0.09146 7.56780 92 -0.09202 7.81205 93 -0.09257 8.05632 94 -0.09311 8.30060 95 -0.09363 8.54488 96 -0.09413 8.78916 97 -0.09462 9.03344 98 -0.09510 9.27773 99 -0.09556 9.52201 100 -0.09601 9.76629 101 -0.09645 10.01058 102 -0.09688 10.25486 103 -0.09729 10.49914 104 -0.09769 10.74343 105 -0.09807 10.98771 106 -0.09845 11.23199 107 -0.09881 11.47628 108 -0.09916 11.72056 109 -0.09950 11.96485 110 -0.09983 12.20913 111 -0.10015 12.45341 112 -0.10045 12.69770 113 -0.10075 12.94198 114 -0.10103 13.18627 115 -0.10131 13.43055 116 -0.10157 13.67483 117 -0.10182 13.91912 118 -0.10207 14.16340 119 -0.10230 14.40769 120 -0.10253 14.65197 121 -0.10274 14.89626 122 -0.10295 15.14054 123 -0.10315 15.38482 124 -0.10333 15.62911 125 -0.10351 15.87339 126 -0.10369 16.11767 127 -0.10385 16.36196 128 -0.10401 16.60624 129 -0.10415 16.85052 130 -0.10429 17.09481 131 -0.10443 17.33909 132 -0.10455 17.58338 133 -0.10467 17.82766 134 -0.10478 18.07194 135 -0.10488 18.31623 136 -0.10498 18.56051 137 -0.10507 18.80480 138 -0.10515 19.04908 139 -0.10523 19.29337 140 -0.10530 19.53765 141 -0.10536 19.78194 142 -0.10541 20.02622 143 -0.10547 20.27051 144 -0.10551 20.51480 145 -0.10555 20.75908 -------------------------------------------------------------------------- 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 0.942691 0.743330 -1.012214 2 6 0 0.943459 -0.744501 -1.012122 3 6 0 1.968417 -1.416343 -0.194492 4 6 0 2.872663 -0.728632 0.528715 5 6 0 2.872174 0.729664 0.528295 6 6 0 1.967360 1.416339 -0.195183 7 6 0 0.056453 1.469073 -1.714350 8 6 0 0.058379 -1.471242 -1.714691 9 1 0 1.959150 -2.506456 -0.206275 10 1 0 3.628890 -1.227996 1.132841 11 1 0 3.628134 1.229893 1.132038 12 1 0 1.957319 2.506446 -0.207559 13 1 0 -0.718450 1.037959 -2.332961 14 16 0 -2.121668 -0.003531 0.890322 15 1 0 0.047894 2.548887 -1.725813 16 8 0 -3.134841 0.003278 -0.085020 17 8 0 -2.008002 0.005721 2.290954 18 1 0 0.050957 -2.551053 -1.726052 19 1 0 -0.716539 -1.040960 -2.333849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875052 2.469060 1.346713 0.000000 5 C 2.469061 2.875063 2.438144 1.458296 0.000000 6 C 1.473237 2.526854 2.832682 2.438135 1.346711 7 C 1.343546 2.485923 3.780370 4.218090 3.674843 8 C 2.485922 1.343549 2.441775 3.674851 4.218106 9 H 3.499120 2.187579 1.090216 2.129641 3.441755 10 H 3.962708 3.470760 2.134118 1.089134 2.184154 11 H 3.470759 3.962718 3.393657 2.184160 1.089133 12 H 2.187583 3.499127 3.922826 3.441756 2.129647 13 H 2.142561 2.771953 4.220889 4.919972 4.601566 14 S 3.683442 3.682844 4.461128 5.059632 5.060346 15 H 2.137738 3.486804 4.664376 4.878970 4.045632 16 O 4.246602 4.248673 5.298165 6.082965 6.081778 17 O 4.490164 4.492690 4.900165 5.240767 5.239005 18 H 3.486791 2.137729 2.703681 4.045641 4.878980 19 H 2.771904 2.142532 3.453512 4.601542 4.919943 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780376 2.940316 0.000000 9 H 3.922820 4.658259 2.638166 0.000000 10 H 3.393647 5.304996 4.573418 2.493135 0.000000 11 H 2.134115 4.573406 5.305012 4.305449 2.457889 12 H 1.090223 2.638153 4.658264 5.012903 4.305448 13 H 3.453526 1.081209 2.698483 4.924959 6.003807 14 S 4.462567 3.700958 3.700389 4.911236 5.884475 15 H 2.703672 1.079909 4.020158 5.614125 5.938037 16 O 5.295407 3.871385 3.876428 5.679984 6.981925 17 O 4.896347 4.737703 4.743052 5.318410 5.885391 18 H 4.664371 4.020147 1.079896 2.439859 4.767111 19 H 4.220844 2.698436 1.081202 3.719350 5.561985 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.562001 3.719344 0.000000 14 S 5.885575 4.913600 3.666507 0.000000 15 H 4.767094 2.439836 1.799670 4.250412 0.000000 16 O 6.980233 5.675469 3.458721 1.406363 4.393419 17 O 5.882832 5.312246 4.910096 1.405267 5.179654 18 H 5.938049 5.614119 3.720395 4.249187 5.099941 19 H 6.003776 4.924907 2.078920 3.666869 3.720358 16 17 18 19 16 O 0.000000 17 O 2.629644 0.000000 18 H 4.400785 5.187749 0.000000 19 H 3.463503 4.914491 1.799681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964586 0.5632169 0.5347324 ********************************************************************** 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 -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13852 0.14948 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 3.946473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174223 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 4.368981 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369182 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847575 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851654 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851630 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847557 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.835994 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.856726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841553 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576388 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567728 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841590 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 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836015 Mulliken charges: 1 1 C 0.053527 2 C 0.053763 3 C -0.174433 4 C -0.132950 5 C -0.133112 6 C -0.174223 7 C -0.368981 8 C -0.369182 9 H 0.152425 10 H 0.148346 11 H 0.148370 12 H 0.152443 13 H 0.164006 14 S 1.143274 15 H 0.158447 16 O -0.576388 17 O -0.567728 18 H 0.158410 19 H 0.163985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053527 2 C 0.053763 3 C -0.022008 4 C 0.015396 5 C 0.015258 6 C -0.021780 7 C -0.046528 8 C -0.046786 14 S 1.143274 16 O -0.576388 17 O -0.567728 APT charges: 1 1 C 0.053527 2 C 0.053763 3 C -0.174433 4 C -0.132950 5 C -0.133112 6 C -0.174223 7 C -0.368981 8 C -0.369182 9 H 0.152425 10 H 0.148346 11 H 0.148370 12 H 0.152443 13 H 0.164006 14 S 1.143274 15 H 0.158447 16 O -0.576388 17 O -0.567728 18 H 0.158410 19 H 0.163985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053527 2 C 0.053763 3 C -0.022008 4 C 0.015396 5 C 0.015258 6 C -0.021780 7 C -0.046528 8 C -0.046786 14 S 1.143274 16 O -0.576388 17 O -0.567728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4963 Y= -0.0347 Z= -0.6503 Tot= 2.5799 N-N= 3.206027081078D+02 E-N=-5.697981235089D+02 KE=-3.403487994245D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 -0.036 70.632 51.867 0.081 77.914 This type of calculation cannot be archived. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 9 minutes 8.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:04:22 2018.