Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10280. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.60772 -0.49839 0. C 0.52021 -0.72968 0.77281 C -0.41843 0.3367 1.11202 C -0.14583 1.67052 0.58377 C 1.02693 1.84593 -0.26736 C 1.87 0.8216 -0.53603 H -1.81786 -0.95587 2.10187 H 2.31209 -1.29339 -0.24531 H 0.30786 -1.72157 1.17067 C -1.58654 0.0508 1.77728 C -1.03815 2.69366 0.7562 H 1.20054 2.84412 -0.67033 H 2.75277 0.952 -1.15818 S -2.97361 0.39211 -0.0583 H -0.96761 3.621 0.20071 H -1.79498 2.71387 1.53274 H -2.15333 0.80056 2.31679 O -2.67558 1.80416 -0.2171 O -2.72476 -0.70976 -0.92842 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 1.607717 -0.498392 0.000000 2 6 0 0.520207 -0.729678 0.772811 3 6 0 -0.418433 0.336700 1.112017 4 6 0 -0.145827 1.670522 0.583773 5 6 0 1.026931 1.845931 -0.267360 6 6 0 1.870000 0.821599 -0.536034 7 1 0 -1.817864 -0.955869 2.101872 8 1 0 2.312088 -1.293394 -0.245312 9 1 0 0.307863 -1.721568 1.170670 10 6 0 -1.586542 0.050804 1.777275 11 6 0 -1.038149 2.693657 0.756200 12 1 0 1.200538 2.844123 -0.670331 13 1 0 2.752765 0.952004 -1.158180 14 16 0 -2.973612 0.392113 -0.058296 15 1 0 -0.967608 3.621000 0.200714 16 1 0 -1.794980 2.713872 1.532743 17 1 0 -2.153333 0.800563 2.316792 18 8 0 -2.675577 1.804157 -0.217097 19 8 0 -2.724756 -0.709755 -0.928419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354034 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460287 0.000000 5 C 2.429947 2.823559 2.503904 1.459643 0.000000 6 C 1.448620 2.437514 2.861490 2.457274 1.353590 7 H 4.044967 2.698915 2.146848 3.463851 4.642866 8 H 1.090112 2.136630 3.457643 3.938721 3.392267 9 H 2.134537 1.089600 2.183441 3.472255 3.913060 10 C 3.696433 2.460994 1.374330 2.474589 3.772699 11 C 4.214454 3.761379 2.462905 1.368494 2.455783 12 H 3.433299 3.913766 3.476349 2.182387 1.090373 13 H 2.180863 3.397219 3.948277 3.457239 2.138029 14 S 4.667438 3.762436 2.810986 3.169061 4.261647 15 H 4.862301 4.633496 3.452346 2.150912 2.710747 16 H 4.924052 4.218486 2.779000 2.169984 3.457871 17 H 4.604379 3.445770 2.162529 2.791104 4.229032 18 O 4.867799 4.196817 3.002445 2.656856 3.703085 19 O 4.435872 3.663928 3.252318 3.821429 4.587340 6 7 8 9 10 6 C 0.000000 7 H 4.870142 0.000000 8 H 2.180173 4.762321 0.000000 9 H 3.438140 2.443798 2.491035 0.000000 10 C 4.230036 1.082711 4.593152 2.664215 0.000000 11 C 3.692127 3.967093 5.303177 4.634409 2.885828 12 H 2.134671 5.588900 4.305256 5.003168 4.643406 13 H 1.087817 5.929466 2.463602 4.306864 5.315886 14 S 4.886028 2.796272 5.551084 4.092198 2.325892 15 H 4.053574 5.028426 5.925083 5.577694 3.951572 16 H 4.614392 3.713682 6.007301 4.922009 2.682382 17 H 4.932167 1.801051 5.557789 3.705702 1.083729 18 O 4.661482 3.705541 5.871322 4.822608 2.870150 19 O 4.859094 3.172647 5.116353 3.824489 3.032286 11 12 13 14 15 11 C 0.000000 12 H 2.658825 0.000000 13 H 4.590124 2.495500 0.000000 14 S 3.115530 4.879597 5.857868 0.000000 15 H 1.083285 2.462339 4.776118 3.810098 0.000000 16 H 1.084537 3.720703 5.570209 3.051417 1.811554 17 H 2.694975 4.934318 6.013997 2.545728 3.720026 18 O 2.102305 4.038715 5.574827 1.451865 2.528368 19 O 4.155213 5.301376 5.728653 1.425888 4.808113 16 17 18 19 16 H 0.000000 17 H 2.098547 0.000000 18 O 2.159855 2.774983 0.000000 19 O 4.317757 3.624773 2.613073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574851 0.8107882 0.6889682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671879832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540823274378E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529753 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856497 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808435 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852571 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848887 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826672 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645462 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.621899 Mulliken charges: 1 1 C -0.058248 2 C -0.243074 3 C 0.191666 4 C -0.142141 5 C -0.079199 6 C -0.209122 7 H 0.173587 8 H 0.142539 9 H 0.161779 10 C -0.529753 11 C -0.101216 12 H 0.143503 13 H 0.153605 14 S 1.191565 15 H 0.147429 16 H 0.151113 17 H 0.173328 18 O -0.645462 19 O -0.621899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084291 2 C -0.081295 3 C 0.191666 4 C -0.142141 5 C 0.064304 6 C -0.055517 10 C -0.182838 11 C 0.197326 14 S 1.191565 18 O -0.645462 19 O -0.621899 APT charges: 1 1 C -0.058248 2 C -0.243074 3 C 0.191666 4 C -0.142141 5 C -0.079199 6 C -0.209122 7 H 0.173587 8 H 0.142539 9 H 0.161779 10 C -0.529753 11 C -0.101216 12 H 0.143503 13 H 0.153605 14 S 1.191565 15 H 0.147429 16 H 0.151113 17 H 0.173328 18 O -0.645462 19 O -0.621899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084291 2 C -0.081295 3 C 0.191666 4 C -0.142141 5 C 0.064304 6 C -0.055517 10 C -0.182838 11 C 0.197326 14 S 1.191565 18 O -0.645462 19 O -0.621899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4318 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410671879832D+02 E-N=-6.107147547548D+02 KE=-3.438858886400D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.497 -5.271 124.254 -19.011 1.592 50.945 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004743 0.000005718 -0.000001141 2 6 -0.000004743 0.000000294 0.000003082 3 6 0.000003695 0.000006333 0.000004571 4 6 0.000021585 -0.000019353 -0.000010190 5 6 -0.000005740 0.000002967 0.000008817 6 6 0.000001140 -0.000007448 -0.000000060 7 1 -0.000000007 0.000007126 0.000000135 8 1 -0.000000676 -0.000000354 -0.000000688 9 1 -0.000001781 -0.000000472 -0.000003884 10 6 -0.000015763 0.000009642 -0.000023141 11 6 -0.000071779 -0.000023464 -0.000047929 12 1 -0.000000048 -0.000000579 -0.000000736 13 1 -0.000000153 0.000000384 0.000000791 14 16 0.000023355 -0.000031747 0.000037091 15 1 0.000019822 0.000015419 0.000021640 16 1 0.000007007 -0.000003331 0.000009020 17 1 -0.000001399 -0.000005730 -0.000006304 18 8 0.000019910 0.000040598 0.000002453 19 8 0.000000831 0.000003999 0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071779 RMS 0.000017058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2660 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556991 -1.162372 -0.211483 2 6 0 1.470649 -1.393433 0.560725 3 6 0 0.531408 -0.326188 0.904158 4 6 0 0.805622 1.011764 0.374923 5 6 0 1.979371 1.183501 -0.479327 6 6 0 2.819966 0.159077 -0.748305 7 1 0 -0.859996 -1.617393 1.903712 8 1 0 3.261640 -1.956747 -0.457808 9 1 0 1.257614 -2.385300 0.958488 10 6 0 -0.625245 -0.611511 1.579856 11 6 0 -0.071439 2.039869 0.556715 12 1 0 2.152933 2.181611 -0.882687 13 1 0 3.702434 0.287378 -1.371436 14 16 0 -2.028486 -0.271306 -0.276332 15 1 0 0.005345 2.971922 0.010541 16 1 0 -0.847800 2.051043 1.313890 17 1 0 -1.205229 0.140048 2.102549 18 8 0 -1.741686 1.136267 -0.436004 19 8 0 -1.776828 -1.375088 -1.140590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352714 0.000000 3 C 2.459034 1.462577 0.000000 4 C 2.852724 2.502350 1.464718 0.000000 5 C 2.430742 2.825084 2.507946 1.461822 0.000000 6 C 1.450366 2.438136 2.864196 2.458922 1.352181 7 H 4.044366 2.699199 2.145302 3.467556 4.646062 8 H 1.090063 2.135973 3.459457 3.941766 3.392025 9 H 2.133721 1.089678 2.184095 3.476333 3.914663 10 C 3.693097 2.458210 1.369606 2.476745 3.774431 11 C 4.213445 3.763723 2.466245 1.363555 2.452054 12 H 3.434531 3.915341 3.480118 2.182973 1.090434 13 H 2.181583 3.396945 3.950975 3.459194 2.137251 14 S 4.671702 3.768790 2.819508 3.178454 4.268558 15 H 4.863392 4.637471 3.457286 2.148357 2.708357 16 H 4.923962 4.219820 2.778727 2.166925 3.458490 17 H 4.604926 3.448058 2.160885 2.790717 4.230432 18 O 4.879834 4.208556 3.016913 2.676170 3.721609 19 O 4.437395 3.666185 3.257167 3.829215 4.592676 6 7 8 9 10 6 C 0.000000 7 H 4.871464 0.000000 8 H 2.180866 4.762334 0.000000 9 H 3.439178 2.442827 2.491119 0.000000 10 C 4.228903 1.082492 4.590164 2.660372 0.000000 11 C 3.687909 3.976404 5.302038 4.637879 2.895398 12 H 2.133925 5.592334 4.305318 5.004818 4.645850 13 H 1.087889 5.930474 2.462745 4.306843 5.314784 14 S 4.890345 2.816010 5.555095 4.097829 2.351650 15 H 4.050930 5.039318 5.925756 5.582706 3.962497 16 H 4.613534 3.715570 6.007395 4.923436 2.685044 17 H 4.932537 1.802032 5.559217 3.708349 1.083712 18 O 4.675586 3.719447 5.882217 4.831339 2.892207 19 O 4.861899 3.188584 5.117682 3.825505 3.051232 11 12 13 14 15 11 C 0.000000 12 H 2.653262 0.000000 13 H 4.585968 2.495586 0.000000 14 S 3.140944 4.885563 5.861299 0.000000 15 H 1.083017 2.456538 4.773375 3.838917 0.000000 16 H 1.084516 3.721075 5.570110 3.052233 1.809584 17 H 2.698963 4.935268 6.014602 2.550694 3.723103 18 O 2.142829 4.057133 5.588747 1.445340 2.573160 19 O 4.177454 5.306565 5.730566 1.424292 4.837120 16 17 18 19 16 H 0.000000 17 H 2.098009 0.000000 18 O 2.167482 2.779297 0.000000 19 O 4.315777 3.624957 2.608558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486989 0.8074056 0.6868471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7013810585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 1.794954 -1.252312 -0.399060 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553187916853E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054004 -0.000009160 -0.000111709 2 6 -0.000065541 -0.000032537 0.000017806 3 6 0.000355345 0.000125581 0.000087825 4 6 0.000484384 -0.000027701 0.000161861 5 6 0.000109746 0.000093633 0.000054086 6 6 0.000067078 -0.000152558 -0.000079928 7 1 0.000089475 0.000019446 0.000136154 8 1 -0.000005195 -0.000005342 -0.000013543 9 1 -0.000003747 -0.000008548 -0.000014312 10 6 0.000607523 0.000097050 0.001198954 11 6 0.000813993 0.000822368 0.000930708 12 1 0.000019949 -0.000001301 -0.000011371 13 1 -0.000004527 -0.000015989 -0.000017691 14 16 -0.001123405 -0.000600429 -0.001507774 15 1 0.000229603 0.000108770 0.000235897 16 1 0.000154346 0.000056565 -0.000100856 17 1 0.000070843 -0.000059279 -0.000010531 18 8 -0.001648445 -0.000046029 -0.000839743 19 8 -0.000205427 -0.000364539 -0.000115832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648445 RMS 0.000462927 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 = 0.000002778 at pt 18 Maximum DWI gradient std dev = 0.073005900 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.26584 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556640 -1.163621 -0.212160 2 6 0 1.471272 -1.394215 0.559954 3 6 0 0.532421 -0.325872 0.907290 4 6 0 0.808250 1.015269 0.377471 5 6 0 1.982461 1.183861 -0.479450 6 6 0 2.820432 0.158817 -0.749438 7 1 0 -0.850119 -1.615030 1.919130 8 1 0 3.260934 -1.957840 -0.459794 9 1 0 1.257238 -2.386168 0.957125 10 6 0 -0.613959 -0.610216 1.593729 11 6 0 -0.055685 2.048255 0.568351 12 1 0 2.156272 2.181768 -0.883323 13 1 0 3.702211 0.285165 -1.374055 14 16 0 -2.033566 -0.272550 -0.283550 15 1 0 0.030584 2.986212 0.034203 16 1 0 -0.847965 2.052247 1.308277 17 1 0 -1.204728 0.142644 2.101585 18 8 0 -1.757841 1.132450 -0.443425 19 8 0 -1.778769 -1.378501 -1.141741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351798 0.000000 3 C 2.460174 1.464049 0.000000 4 C 2.855187 2.505695 1.468144 0.000000 5 C 2.431419 2.826332 2.510968 1.463390 0.000000 6 C 1.451583 2.438575 2.866124 2.460145 1.351224 7 H 4.043782 2.699069 2.144101 3.470644 4.648709 8 H 1.090017 2.135521 3.460783 3.944116 3.391926 9 H 2.133142 1.089737 2.184643 3.479564 3.915969 10 C 3.690554 2.455918 1.366103 2.478742 3.776001 11 C 4.213025 3.765935 2.469256 1.360102 2.449306 12 H 3.435459 3.916621 3.483022 2.183457 1.090477 13 H 2.182044 3.396734 3.952907 3.460623 2.136706 14 S 4.676441 3.775383 2.829352 3.189255 4.276446 15 H 4.864438 4.641135 3.461794 2.146442 2.705943 16 H 4.923908 4.221013 2.778796 2.164433 3.458522 17 H 4.605174 3.449570 2.159522 2.790362 4.231318 18 O 4.892870 4.221134 3.032562 2.696743 3.740829 19 O 4.439151 3.668621 3.263151 3.838073 4.599042 6 7 8 9 10 6 C 0.000000 7 H 4.872446 0.000000 8 H 2.181323 4.762095 0.000000 9 H 3.439896 2.441528 2.491169 0.000000 10 C 4.228107 1.082270 4.587793 2.657188 0.000000 11 C 3.684914 3.984393 5.301494 4.641015 2.903539 12 H 2.133393 5.595338 4.305346 5.006151 4.648133 13 H 1.087955 5.931233 2.462046 4.306776 5.314017 14 S 4.895348 2.838063 5.559046 4.103176 2.377704 15 H 4.048643 5.049754 5.926452 5.587391 3.972638 16 H 4.612636 3.717804 6.007489 4.924908 2.687927 17 H 4.932596 1.802347 5.560110 3.710250 1.083385 18 O 4.690650 3.735542 5.893917 4.840756 2.914678 19 O 4.865172 3.207378 5.118524 3.825961 3.070804 11 12 13 14 15 11 C 0.000000 12 H 2.649139 0.000000 13 H 4.582926 2.495565 0.000000 14 S 3.166053 4.892663 5.865100 0.000000 15 H 1.082829 2.451027 4.770711 3.870558 0.000000 16 H 1.084074 3.720931 5.569703 3.056837 1.807597 17 H 2.702307 4.935993 6.014852 2.558951 3.726385 18 O 2.181679 4.076133 5.603226 1.440698 2.619738 19 O 4.199535 5.312894 5.732617 1.422864 4.869016 16 17 18 19 16 H 0.000000 17 H 2.098381 0.000000 18 O 2.177697 2.786167 0.000000 19 O 4.317293 3.628026 2.606331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395994 0.8037898 0.6845327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3092232317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000393 0.000185 0.000277 Rot= 1.000000 -0.000035 -0.000032 0.000054 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) = -0.584734301850E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010459 -0.000094929 -0.000142087 2 6 -0.000000643 -0.000062738 -0.000036094 3 6 0.000345031 0.000138950 0.000268217 4 6 0.000531955 0.000215747 0.000313940 5 6 0.000305388 0.000087654 0.000049245 6 6 0.000084773 -0.000130690 -0.000136460 7 1 0.000125552 0.000025503 0.000191032 8 1 -0.000008846 -0.000010912 -0.000022745 9 1 -0.000003754 -0.000008976 -0.000014622 10 6 0.001190358 0.000186984 0.001778038 11 6 0.001660622 0.001155397 0.001445782 12 1 0.000035783 0.000000287 -0.000007766 13 1 -0.000005482 -0.000024744 -0.000028478 14 16 -0.001762569 -0.000639483 -0.002435285 15 1 0.000287215 0.000109597 0.000300803 16 1 0.000113187 0.000059849 -0.000099698 17 1 0.000063784 -0.000023405 0.000003627 18 8 -0.002644624 -0.000391752 -0.001228629 19 8 -0.000328191 -0.000592340 -0.000198820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644624 RMS 0.000731370 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 = 0.000001798 at pt 14 Maximum DWI gradient std dev = 0.040141984 at pt 24 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.53167 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556302 -1.164864 -0.213043 2 6 0 1.471904 -1.394824 0.559275 3 6 0 0.533840 -0.325283 0.910422 4 6 0 0.811306 1.018607 0.380244 5 6 0 1.985720 1.184233 -0.479281 6 6 0 2.820979 0.158385 -0.750634 7 1 0 -0.839475 -1.612264 1.935311 8 1 0 3.259975 -1.959123 -0.462113 9 1 0 1.256826 -2.386851 0.955842 10 6 0 -0.602786 -0.608550 1.607557 11 6 0 -0.040352 2.056399 0.579853 12 1 0 2.159923 2.181925 -0.883611 13 1 0 3.701894 0.282845 -1.376953 14 16 0 -2.038891 -0.273983 -0.290985 15 1 0 0.055860 2.999890 0.057676 16 1 0 -0.846863 2.054494 1.303718 17 1 0 -1.203137 0.145331 2.101849 18 8 0 -1.774066 1.129048 -0.450566 19 8 0 -1.780779 -1.382193 -1.143032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351028 0.000000 3 C 2.461183 1.465327 0.000000 4 C 2.857368 2.508604 1.471095 0.000000 5 C 2.432016 2.827391 2.513537 1.464740 0.000000 6 C 1.452600 2.438919 2.867760 2.461230 1.350427 7 H 4.043129 2.698745 2.143060 3.473441 4.651061 8 H 1.089971 2.135150 3.461949 3.946191 3.391858 9 H 2.132647 1.089790 2.185139 3.482377 3.917078 10 C 3.688348 2.453866 1.363142 2.480644 3.777477 11 C 4.212818 3.768060 2.472121 1.357268 2.446918 12 H 3.436244 3.917706 3.485512 2.183896 1.090513 13 H 2.182414 3.396529 3.954551 3.461876 2.136250 14 S 4.681404 3.782183 2.839887 3.200774 4.284780 15 H 4.865252 4.644382 3.465893 2.144814 2.703570 16 H 4.924060 4.222401 2.779274 2.162265 3.458319 17 H 4.605292 3.450718 2.158255 2.790074 4.232063 18 O 4.906174 4.233914 3.048573 2.717828 3.760301 19 O 4.440989 3.671233 3.269739 3.847482 4.605825 6 7 8 9 10 6 C 0.000000 7 H 4.873235 0.000000 8 H 2.181697 4.761663 0.000000 9 H 3.440474 2.440045 2.491215 0.000000 10 C 4.227461 1.082075 4.585685 2.654288 0.000000 11 C 3.682372 3.991860 5.301157 4.643975 2.911092 12 H 2.132930 5.598086 4.305351 5.007283 4.650293 13 H 1.088015 5.931826 2.461431 4.306688 5.313394 14 S 4.900668 2.861117 5.562999 4.108593 2.403912 15 H 4.046405 5.059555 5.926916 5.591600 3.982057 16 H 4.611796 3.720763 6.007778 4.926669 2.691411 17 H 4.932579 1.802532 5.560754 3.711697 1.083089 18 O 4.706025 3.752420 5.905802 4.850344 2.937178 19 O 4.868627 3.227256 5.119150 3.826441 3.090620 11 12 13 14 15 11 C 0.000000 12 H 2.645504 0.000000 13 H 4.580282 2.495509 0.000000 14 S 3.191111 4.900278 5.869070 0.000000 15 H 1.082636 2.445847 4.768024 3.902280 0.000000 16 H 1.083718 3.720405 5.569195 3.063627 1.805908 17 H 2.705683 4.936685 6.015006 2.569039 3.729909 18 O 2.219799 4.095406 5.617864 1.436695 2.665894 19 O 4.221532 5.319715 5.734699 1.421526 4.900775 16 17 18 19 16 H 0.000000 17 H 2.099725 0.000000 18 O 2.189444 2.794365 0.000000 19 O 4.320834 3.632664 2.604974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304723 0.8000673 0.6821408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9093995947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627248707178E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008215 -0.000140718 -0.000188183 2 6 0.000031938 -0.000057968 -0.000052815 3 6 0.000399461 0.000182572 0.000371043 4 6 0.000631109 0.000320019 0.000414310 5 6 0.000442268 0.000090666 0.000093496 6 6 0.000110566 -0.000148729 -0.000176280 7 1 0.000152848 0.000040042 0.000229611 8 1 -0.000014629 -0.000016761 -0.000032493 9 1 -0.000006129 -0.000007959 -0.000017439 10 6 0.001489383 0.000302502 0.002083332 11 6 0.002027811 0.001285378 0.001703904 12 1 0.000049085 0.000001042 -0.000002121 13 1 -0.000006795 -0.000030961 -0.000037264 14 16 -0.002185048 -0.000765849 -0.003000235 15 1 0.000332768 0.000126433 0.000346459 16 1 0.000110531 0.000064955 -0.000082014 17 1 0.000070883 -0.000003575 0.000018710 18 8 -0.003217949 -0.000468994 -0.001407225 19 8 -0.000409884 -0.000772095 -0.000264794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217949 RMS 0.000886277 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022718597 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 0.79754 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555951 -1.166139 -0.214179 2 6 0 1.472541 -1.395254 0.558671 3 6 0 0.535706 -0.324385 0.913572 4 6 0 0.814851 1.021808 0.383214 5 6 0 1.989287 1.184637 -0.478741 6 6 0 2.821660 0.157766 -0.751888 7 1 0 -0.828248 -1.608815 1.952202 8 1 0 3.258653 -1.960678 -0.464901 9 1 0 1.256277 -2.387354 0.954534 10 6 0 -0.591760 -0.606314 1.621214 11 6 0 -0.025552 2.064141 0.591217 12 1 0 2.164099 2.182127 -0.883380 13 1 0 3.701549 0.280379 -1.380104 14 16 0 -2.044429 -0.275625 -0.298614 15 1 0 0.081045 3.013040 0.081325 16 1 0 -0.844542 2.057288 1.300427 17 1 0 -1.200490 0.148437 2.103133 18 8 0 -1.790465 1.126069 -0.457408 19 8 0 -1.782878 -1.386198 -1.144448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350396 0.000000 3 C 2.462065 1.466416 0.000000 4 C 2.859270 2.511082 1.473580 0.000000 5 C 2.432540 2.828266 2.515666 1.465871 0.000000 6 C 1.453429 2.439171 2.869113 2.462175 1.349785 7 H 4.042521 2.698363 2.142168 3.475870 4.653102 8 H 1.089928 2.134854 3.462958 3.947998 3.391827 9 H 2.132231 1.089835 2.185576 3.484774 3.917997 10 C 3.686483 2.452094 1.360669 2.482333 3.778771 11 C 4.212782 3.769981 2.474667 1.354991 2.444976 12 H 3.436898 3.918600 3.487593 2.184278 1.090541 13 H 2.182703 3.396332 3.955913 3.462951 2.135879 14 S 4.686539 3.789141 2.851117 3.213053 4.293678 15 H 4.866007 4.647277 3.469547 2.143505 2.701503 16 H 4.924213 4.223639 2.779768 2.160343 3.457968 17 H 4.605313 3.451586 2.157081 2.789713 4.232548 18 O 4.919829 4.246964 3.065041 2.739560 3.780266 19 O 4.442889 3.674024 3.276999 3.857518 4.613197 6 7 8 9 10 6 C 0.000000 7 H 4.873883 0.000000 8 H 2.182001 4.761192 0.000000 9 H 3.440921 2.438588 2.491256 0.000000 10 C 4.226921 1.081891 4.583869 2.651756 0.000000 11 C 3.680327 3.998400 5.300995 4.646600 2.917672 12 H 2.132537 5.600527 4.305346 5.008216 4.652220 13 H 1.088069 5.932316 2.460913 4.306587 5.312874 14 S 4.906333 2.884903 5.566843 4.113933 2.430091 15 H 4.044478 5.068386 5.927345 5.595348 3.990444 16 H 4.610988 3.723626 6.008048 4.928279 2.694731 17 H 4.932436 1.802576 5.561216 3.712846 1.082796 18 O 4.721867 3.769837 5.917910 4.860079 2.959512 19 O 4.872340 3.248094 5.119457 3.826813 3.110605 11 12 13 14 15 11 C 0.000000 12 H 2.642523 0.000000 13 H 4.578121 2.495422 0.000000 14 S 3.215924 4.908585 5.873247 0.000000 15 H 1.082480 2.441350 4.765633 3.934121 0.000000 16 H 1.083407 3.719747 5.568626 3.072319 1.804545 17 H 2.708559 4.937167 6.015010 2.580785 3.733094 18 O 2.257103 4.115251 5.632831 1.433339 2.711723 19 O 4.243296 5.327263 5.736894 1.420288 4.932547 16 17 18 19 16 H 0.000000 17 H 2.101131 0.000000 18 O 2.202708 2.803606 0.000000 19 O 4.326140 3.638827 2.604529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214084 0.7962351 0.6796656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5033420821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675336725254E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025868 -0.000170421 -0.000232845 2 6 0.000053103 -0.000038815 -0.000056619 3 6 0.000450611 0.000225658 0.000433038 4 6 0.000710668 0.000374991 0.000482105 5 6 0.000546004 0.000091983 0.000148724 6 6 0.000134179 -0.000165990 -0.000199418 7 1 0.000166936 0.000053477 0.000247633 8 1 -0.000020870 -0.000021698 -0.000041133 9 1 -0.000008332 -0.000005554 -0.000018438 10 6 0.001620811 0.000413968 0.002182508 11 6 0.002162389 0.001291457 0.001794447 12 1 0.000060178 0.000002084 0.000005945 13 1 -0.000007303 -0.000034725 -0.000042718 14 16 -0.002419276 -0.000854831 -0.003290309 15 1 0.000345249 0.000122644 0.000362613 16 1 0.000110192 0.000068494 -0.000058872 17 1 0.000078468 0.000013550 0.000033388 18 8 -0.003498717 -0.000481655 -0.001438412 19 8 -0.000458421 -0.000884618 -0.000311637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498717 RMS 0.000958687 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015944214 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.06342 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555551 -1.167463 -0.215582 2 6 0 1.473189 -1.395514 0.558140 3 6 0 0.537996 -0.323185 0.916785 4 6 0 0.818884 1.024922 0.386398 5 6 0 1.993204 1.185083 -0.477827 6 6 0 2.822482 0.156985 -0.753190 7 1 0 -0.816675 -1.604686 1.969498 8 1 0 3.256929 -1.962512 -0.468202 9 1 0 1.255602 -2.387673 0.953235 10 6 0 -0.580887 -0.603498 1.634621 11 6 0 -0.011225 2.071471 0.602411 12 1 0 2.168876 2.182411 -0.882552 13 1 0 3.701220 0.277776 -1.383452 14 16 0 -2.050161 -0.277457 -0.306398 15 1 0 0.105766 3.025472 0.104764 16 1 0 -0.841123 2.060480 1.298355 17 1 0 -1.196905 0.152044 2.105278 18 8 0 -1.807063 1.123387 -0.463938 19 8 0 -1.785069 -1.390451 -1.145994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349874 0.000000 3 C 2.462841 1.467346 0.000000 4 C 2.860934 2.513189 1.475669 0.000000 5 C 2.432998 2.828980 2.517428 1.466821 0.000000 6 C 1.454110 2.439350 2.870236 2.463002 1.349264 7 H 4.041986 2.697993 2.141398 3.477944 4.654850 8 H 1.089886 2.134617 3.463838 3.949578 3.391822 9 H 2.131880 1.089873 2.185955 3.486808 3.918748 10 C 3.684908 2.450577 1.358588 2.483781 3.779868 11 C 4.212854 3.771661 2.476863 1.353147 2.443426 12 H 3.437444 3.919326 3.489325 2.184604 1.090562 13 H 2.182932 3.396145 3.957048 3.463879 2.135576 14 S 4.691795 3.796245 2.863010 3.226078 4.303163 15 H 4.866700 4.649787 3.472709 2.142442 2.699790 16 H 4.924329 4.224673 2.780184 2.158627 3.457535 17 H 4.605260 3.452243 2.155978 2.789242 4.232776 18 O 4.933769 4.260230 3.081926 2.761950 3.800793 19 O 4.444814 3.677002 3.284927 3.868181 4.621165 6 7 8 9 10 6 C 0.000000 7 H 4.874421 0.000000 8 H 2.182254 4.760742 0.000000 9 H 3.441262 2.437251 2.491295 0.000000 10 C 4.226451 1.081719 4.582315 2.649577 0.000000 11 C 3.678695 4.003974 5.300949 4.648859 2.923257 12 H 2.132202 5.602661 4.305338 5.008977 4.653885 13 H 1.088118 5.932732 2.460482 4.306480 5.312424 14 S 4.912332 2.909076 5.570529 4.119194 2.456140 15 H 4.042876 5.076071 5.927740 5.598587 3.997672 16 H 4.610220 3.726188 6.008263 4.929649 2.697699 17 H 4.932173 1.802530 5.561545 3.713780 1.082516 18 O 4.738173 3.787461 5.930161 4.869891 2.981541 19 O 4.876308 3.269552 5.119414 3.827126 3.130681 11 12 13 14 15 11 C 0.000000 12 H 2.640125 0.000000 13 H 4.576378 2.495318 0.000000 14 S 3.240472 4.917639 5.877645 0.000000 15 H 1.082339 2.437615 4.763603 3.965655 0.000000 16 H 1.083139 3.719048 5.568034 3.082687 1.803460 17 H 2.710838 4.937408 6.014871 2.593974 3.735719 18 O 2.293687 4.135802 5.648163 1.430482 2.756858 19 O 4.264780 5.335581 5.739228 1.419137 4.963873 16 17 18 19 16 H 0.000000 17 H 2.102340 0.000000 18 O 2.217399 2.813658 0.000000 19 O 4.332990 3.646368 2.604816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124775 0.7923043 0.6771144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0936787299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725358007605E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044037 -0.000188670 -0.000272986 2 6 0.000065552 -0.000014671 -0.000052445 3 6 0.000494859 0.000263726 0.000468260 4 6 0.000771241 0.000397226 0.000524734 5 6 0.000623164 0.000093465 0.000204577 6 6 0.000154794 -0.000179237 -0.000209257 7 1 0.000170050 0.000064396 0.000249779 8 1 -0.000027069 -0.000025580 -0.000048536 9 1 -0.000010129 -0.000002710 -0.000018121 10 6 0.001639313 0.000509543 0.002147020 11 6 0.002151514 0.001224333 0.001776709 12 1 0.000069418 0.000003395 0.000014995 13 1 -0.000006950 -0.000036627 -0.000045196 14 16 -0.002516936 -0.000913057 -0.003379349 15 1 0.000335675 0.000111408 0.000355226 16 1 0.000110662 0.000069294 -0.000035000 17 1 0.000084650 0.000027921 0.000045372 18 8 -0.003583155 -0.000465727 -0.001381594 19 8 -0.000482618 -0.000938427 -0.000344185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583155 RMS 0.000975437 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= -0.0002813196 Current lowest Hessian eigenvalue = 0.0000097152 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012481907 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.32931 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555066 -1.168849 -0.217265 2 6 0 1.473849 -1.395614 0.557678 3 6 0 0.540697 -0.321692 0.920104 4 6 0 0.823408 1.027989 0.389805 5 6 0 1.997513 1.185584 -0.476534 6 6 0 2.823453 0.156062 -0.754529 7 1 0 -0.804981 -1.599897 1.986913 8 1 0 3.254759 -1.964634 -0.472059 9 1 0 1.254807 -2.387810 0.951969 10 6 0 -0.570181 -0.600108 1.647712 11 6 0 0.002677 2.078395 0.613397 12 1 0 2.174326 2.182807 -0.881061 13 1 0 3.700950 0.275039 -1.386938 14 16 0 -2.056073 -0.279472 -0.314293 15 1 0 0.129740 3.037088 0.127660 16 1 0 -0.836707 2.063947 1.297446 17 1 0 -1.192481 0.156210 2.108143 18 8 0 -1.823883 1.120900 -0.470151 19 8 0 -1.787353 -1.394890 -1.147682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349441 0.000000 3 C 2.463527 1.468140 0.000000 4 C 2.862389 2.514976 1.477423 0.000000 5 C 2.433400 2.829559 2.518887 1.467618 0.000000 6 C 1.454673 2.439471 2.871170 2.463724 1.348841 7 H 4.041549 2.697686 2.140734 3.479682 4.656335 8 H 1.089846 2.134428 3.464608 3.950958 3.391837 9 H 2.131583 1.089907 2.186278 3.488526 3.919359 10 C 3.683582 2.449298 1.356827 2.484979 3.780763 11 C 4.212990 3.773088 2.478699 1.351646 2.442219 12 H 3.437904 3.919915 3.490766 2.184876 1.090577 13 H 2.183116 3.395967 3.957995 3.464679 2.135328 14 S 4.697128 3.803480 2.875540 3.239848 4.313267 15 H 4.867348 4.651923 3.475378 2.141582 2.698461 16 H 4.924372 4.225457 2.780449 2.157082 3.457070 17 H 4.605151 3.452740 2.154932 2.788636 4.232757 18 O 4.947938 4.273677 3.099212 2.785014 3.821949 19 O 4.446727 3.680176 3.293526 3.879469 4.629741 6 7 8 9 10 6 C 0.000000 7 H 4.874878 0.000000 8 H 2.182468 4.760364 0.000000 9 H 3.441521 2.436113 2.491333 0.000000 10 C 4.226027 1.081558 4.580996 2.647738 0.000000 11 C 3.677413 4.008577 5.300975 4.650747 2.927858 12 H 2.131917 5.604498 4.305332 5.009596 4.655279 13 H 1.088162 5.933100 2.460127 4.306375 5.312019 14 S 4.918665 2.933309 5.574011 4.124371 2.481963 15 H 4.041616 5.082534 5.928121 5.601319 4.003703 16 H 4.609490 3.728287 6.008386 4.930712 2.700169 17 H 4.931797 1.802434 5.561777 3.714566 1.082253 18 O 4.754946 3.805005 5.942485 4.879734 3.003162 19 O 4.880528 3.291317 5.118981 3.827423 3.150780 11 12 13 14 15 11 C 0.000000 12 H 2.638251 0.000000 13 H 4.575004 2.495210 0.000000 14 S 3.264750 4.927506 5.882292 0.000000 15 H 1.082210 2.434675 4.761981 3.996582 0.000000 16 H 1.082911 3.718378 5.567444 3.094538 1.802615 17 H 2.712464 4.937390 6.014597 2.608410 3.737651 18 O 2.329634 4.157182 5.663899 1.428021 2.801035 19 O 4.285944 5.344708 5.741723 1.418065 4.994415 16 17 18 19 16 H 0.000000 17 H 2.103156 0.000000 18 O 2.233440 2.824340 0.000000 19 O 4.341190 3.655158 2.605683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037299 0.7882841 0.6744908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6822333324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774946384666E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063022 -0.000198840 -0.000306191 2 6 0.000071955 0.000008902 -0.000044282 3 6 0.000528384 0.000293540 0.000485881 4 6 0.000812404 0.000400208 0.000547842 5 6 0.000678917 0.000095172 0.000254778 6 6 0.000171732 -0.000186523 -0.000208450 7 1 0.000164722 0.000072141 0.000240207 8 1 -0.000032873 -0.000028320 -0.000054569 9 1 -0.000011460 0.000000085 -0.000016949 10 6 0.001585923 0.000582767 0.002027750 11 6 0.002056622 0.001120234 0.001689796 12 1 0.000076912 0.000004802 0.000023992 13 1 -0.000005853 -0.000037115 -0.000045182 14 16 -0.002518305 -0.000944528 -0.003323502 15 1 0.000312481 0.000097317 0.000331922 16 1 0.000110046 0.000067656 -0.000013267 17 1 0.000088398 0.000039552 0.000053822 18 8 -0.003538387 -0.000443111 -0.001276728 19 8 -0.000488597 -0.000943938 -0.000366870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538387 RMS 0.000955664 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010576563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.59520 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554469 -1.170305 -0.219234 2 6 0 1.474520 -1.395566 0.557286 3 6 0 0.543799 -0.319916 0.923560 4 6 0 0.828425 1.031044 0.393442 5 6 0 2.002252 1.186150 -0.474858 6 6 0 2.824584 0.155016 -0.755888 7 1 0 -0.793368 -1.594492 2.004181 8 1 0 3.252107 -1.967044 -0.476510 9 1 0 1.253897 -2.387771 0.950752 10 6 0 -0.559661 -0.596167 1.660429 11 6 0 0.016199 2.084938 0.624129 12 1 0 2.180515 2.183340 -0.878856 13 1 0 3.700784 0.272176 -1.390499 14 16 0 -2.062154 -0.281667 -0.322243 15 1 0 0.152777 3.047851 0.149727 16 1 0 -0.831390 2.067604 1.297607 17 1 0 -1.187313 0.160959 2.111604 18 8 0 -1.840941 1.118521 -0.476053 19 8 0 -1.789726 -1.399449 -1.149533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349080 0.000000 3 C 2.464130 1.468817 0.000000 4 C 2.863659 2.516490 1.478894 0.000000 5 C 2.433756 2.830031 2.520098 1.468289 0.000000 6 C 1.455141 2.439550 2.871949 2.464354 1.348498 7 H 4.041228 2.697479 2.140164 3.481111 4.657584 8 H 1.089808 2.134276 3.465279 3.952162 3.391868 9 H 2.131333 1.089936 2.186551 3.489973 3.919860 10 C 3.682468 2.448235 1.355327 2.485931 3.781468 11 C 4.213157 3.774265 2.480190 1.350415 2.441311 12 H 3.438296 3.920395 3.491966 2.185103 1.090587 13 H 2.183266 3.395803 3.958787 3.465368 2.135125 14 S 4.702499 3.810827 2.888680 3.254360 4.324022 15 H 4.867967 4.653715 3.477581 2.140890 2.697517 16 H 4.924318 4.225973 2.780522 2.155680 3.456605 17 H 4.604999 3.453119 2.153936 2.787890 4.232509 18 O 4.962289 4.287272 3.116889 2.808770 3.843788 19 O 4.448595 3.683552 3.302794 3.891373 4.638923 6 7 8 9 10 6 C 0.000000 7 H 4.875278 0.000000 8 H 2.182651 4.760094 0.000000 9 H 3.441721 2.435220 2.491371 0.000000 10 C 4.225633 1.081406 4.579889 2.646219 0.000000 11 C 3.676422 4.012250 5.301044 4.652279 2.931528 12 H 2.131677 5.606058 4.305331 5.010103 4.656413 13 H 1.088202 5.933439 2.459836 4.306278 5.311644 14 S 4.925337 2.957291 5.577245 4.129452 2.507465 15 H 4.040692 5.087783 5.928507 5.603579 4.008573 16 H 4.608794 3.729831 6.008396 4.931439 2.702064 17 H 4.931315 1.802316 5.561941 3.715254 1.082011 18 O 4.772187 3.822225 5.954816 4.889567 3.024299 19 O 4.884995 3.313108 5.118125 3.827743 3.170837 11 12 13 14 15 11 C 0.000000 12 H 2.636837 0.000000 13 H 4.573948 2.495104 0.000000 14 S 3.288767 4.938250 5.887220 0.000000 15 H 1.082087 2.432505 4.760780 4.026706 0.000000 16 H 1.082719 3.717789 5.566873 3.107695 1.801970 17 H 2.713433 4.937119 6.014199 2.623904 3.738843 18 O 2.365022 4.179497 5.680072 1.425874 2.844086 19 O 4.306762 5.354667 5.744397 1.417061 5.023930 16 17 18 19 16 H 0.000000 17 H 2.103466 0.000000 18 O 2.250738 2.835511 0.000000 19 O 4.350559 3.665077 2.606985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952040 0.7841834 0.6717966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2703666147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822624742460E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.87D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081826 -0.000202986 -0.000331065 2 6 0.000073970 0.000029256 -0.000034942 3 6 0.000549922 0.000314116 0.000490678 4 6 0.000835244 0.000391894 0.000555501 5 6 0.000716843 0.000096721 0.000296463 6 6 0.000184943 -0.000187793 -0.000199232 7 1 0.000153594 0.000076549 0.000222845 8 1 -0.000038022 -0.000029917 -0.000059114 9 1 -0.000012393 0.000002571 -0.000015359 10 6 0.001489152 0.000631398 0.001861133 11 6 0.001917192 0.001003019 0.001561204 12 1 0.000082700 0.000006080 0.000032209 13 1 -0.000004229 -0.000036550 -0.000043257 14 16 -0.002454933 -0.000955329 -0.003166381 15 1 0.000282425 0.000083305 0.000299335 16 1 0.000107853 0.000064417 0.000004644 17 1 0.000089600 0.000048376 0.000058877 18 8 -0.003411132 -0.000422443 -0.001150258 19 8 -0.000480904 -0.000912685 -0.000383281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411132 RMS 0.000912893 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009190163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 1.86109 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553737 -1.171837 -0.221493 2 6 0 1.475198 -1.395382 0.556958 3 6 0 0.547286 -0.317868 0.927172 4 6 0 0.833932 1.034116 0.397309 5 6 0 2.007448 1.186791 -0.472795 6 6 0 2.825886 0.153863 -0.757245 7 1 0 -0.782010 -1.588535 2.021064 8 1 0 3.248945 -1.969739 -0.481576 9 1 0 1.252869 -2.387565 0.949587 10 6 0 -0.549347 -0.591713 1.672722 11 6 0 0.029386 2.091141 0.634552 12 1 0 2.187496 2.184027 -0.875900 13 1 0 3.700763 0.269194 -1.394073 14 16 0 -2.068397 -0.284047 -0.330186 15 1 0 0.174780 3.057783 0.170738 16 1 0 -0.825271 2.071409 1.298711 17 1 0 -1.181491 0.166286 2.115558 18 8 0 -1.858247 1.116175 -0.481653 19 8 0 -1.792181 -1.404062 -1.151572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348779 0.000000 3 C 2.464658 1.469393 0.000000 4 C 2.864765 2.517771 1.480129 0.000000 5 C 2.434073 2.830424 2.521107 1.468854 0.000000 6 C 1.455533 2.439600 2.872596 2.464898 1.348218 7 H 4.041028 2.697388 2.139678 3.482261 4.658631 8 H 1.089773 2.134155 3.465864 3.953210 3.391912 9 H 2.131121 1.089961 2.186777 3.491192 3.920278 10 C 3.681538 2.447365 1.354045 2.486656 3.781999 11 C 4.213334 3.775213 2.481364 1.349400 2.440655 12 H 3.438635 3.920793 3.492970 2.185290 1.090592 13 H 2.183388 3.395655 3.959449 3.465959 2.134959 14 S 4.707877 3.818266 2.902394 3.269605 4.335461 15 H 4.868569 4.655204 3.479363 2.140337 2.696928 16 H 4.924161 4.226227 2.780395 2.154404 3.456166 17 H 4.604813 3.453409 2.152983 2.787012 4.232060 18 O 4.976774 4.300986 3.134941 2.833220 3.866350 19 O 4.450391 3.687128 3.312718 3.903871 4.648703 6 7 8 9 10 6 C 0.000000 7 H 4.875640 0.000000 8 H 2.182809 4.759950 0.000000 9 H 3.441876 2.434593 2.491411 0.000000 10 C 4.225259 1.081262 4.578971 2.644993 0.000000 11 C 3.675671 4.015070 5.301136 4.653489 2.934354 12 H 2.131476 5.607369 4.305338 5.010528 4.657308 13 H 1.088237 5.933765 2.459596 4.306193 5.311292 14 S 4.932358 2.980747 5.580198 4.134418 2.532550 15 H 4.040082 5.091897 5.928910 5.605416 4.012372 16 H 4.608132 3.730798 6.008289 4.931836 2.703375 17 H 4.930742 1.802195 5.562056 3.715878 1.081791 18 O 4.789895 3.838923 5.967099 4.899355 3.044902 19 O 4.889700 3.334681 5.116819 3.828116 3.190797 11 12 13 14 15 11 C 0.000000 12 H 2.635817 0.000000 13 H 4.573163 2.495008 0.000000 14 S 3.312541 4.949932 5.892465 0.000000 15 H 1.081970 2.431034 4.759981 4.055933 0.000000 16 H 1.082559 3.717308 5.566331 3.121994 1.801487 17 H 2.713792 4.936616 6.013693 2.640277 3.739325 18 O 2.399923 4.202829 5.696707 1.423983 2.885940 19 O 4.327214 5.365464 5.747262 1.416123 5.052276 16 17 18 19 16 H 0.000000 17 H 2.103242 0.000000 18 O 2.269188 2.847068 0.000000 19 O 4.360929 3.676013 2.608591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869285 0.7800113 0.6690325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8590878154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000502 0.000229 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867533976054E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099015 -0.000202329 -0.000346912 2 6 0.000072534 0.000045458 -0.000026498 3 6 0.000559302 0.000325791 0.000484954 4 6 0.000841488 0.000377039 0.000550707 5 6 0.000739649 0.000097561 0.000328685 6 6 0.000194763 -0.000183901 -0.000183542 7 1 0.000139041 0.000077838 0.000201026 8 1 -0.000042311 -0.000030423 -0.000062061 9 1 -0.000013049 0.000004634 -0.000013713 10 6 0.001368941 0.000656210 0.001672660 11 6 0.001758732 0.000887500 0.001410516 12 1 0.000086831 0.000007031 0.000039213 13 1 -0.000002269 -0.000035235 -0.000039967 14 16 -0.002350426 -0.000951008 -0.002942490 15 1 0.000250380 0.000070837 0.000262670 16 1 0.000104126 0.000060438 0.000018043 17 1 0.000088537 0.000054470 0.000061092 18 8 -0.003234077 -0.000406426 -0.001018729 19 8 -0.000463179 -0.000855485 -0.000395655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234077 RMS 0.000856684 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008116190 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.12698 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552854 -1.173445 -0.224032 2 6 0 1.475872 -1.395074 0.556682 3 6 0 0.551135 -0.315562 0.930941 4 6 0 0.839917 1.037228 0.401396 5 6 0 2.013125 1.187513 -0.470343 6 6 0 2.827372 0.152620 -0.758571 7 1 0 -0.771045 -1.582104 2.037363 8 1 0 3.245262 -1.972706 -0.487253 9 1 0 1.251713 -2.387204 0.948464 10 6 0 -0.539262 -0.586798 1.684548 11 6 0 0.042283 2.097055 0.644611 12 1 0 2.195310 2.184877 -0.872174 13 1 0 3.700929 0.266104 -1.397595 14 16 0 -2.074799 -0.286619 -0.338055 15 1 0 0.195741 3.066942 0.190532 16 1 0 -0.818446 2.075354 1.300604 17 1 0 -1.175100 0.172157 2.119915 18 8 0 -1.875806 1.113799 -0.486967 19 8 0 -1.794706 -1.408663 -1.153828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348526 0.000000 3 C 2.465118 1.469883 0.000000 4 C 2.865727 2.518858 1.481166 0.000000 5 C 2.434359 2.830755 2.521953 1.469330 0.000000 6 C 1.455865 2.439631 2.873134 2.465367 1.347990 7 H 4.040942 2.697412 2.139266 3.483172 4.659503 8 H 1.089740 2.134057 3.466370 3.954123 3.391967 9 H 2.130944 1.089983 2.186965 3.492219 3.920633 10 C 3.680763 2.446663 1.352944 2.487181 3.782381 11 C 4.213511 3.775960 2.482264 1.348557 2.440206 12 H 3.438932 3.921131 3.493814 2.185445 1.090594 13 H 2.183490 3.395524 3.960002 3.466466 2.134824 14 S 4.713240 3.825767 2.916628 3.285563 4.347607 15 H 4.869161 4.656435 3.480782 2.139898 2.696644 16 H 4.923908 4.226249 2.780087 2.153241 3.455764 17 H 4.604604 3.453631 2.152073 2.786027 4.231449 18 O 4.991358 4.314788 3.153344 2.858356 3.889665 19 O 4.452093 3.690896 3.323267 3.916930 4.659062 6 7 8 9 10 6 C 0.000000 7 H 4.875974 0.000000 8 H 2.182947 4.759935 0.000000 9 H 3.442001 2.434222 2.491451 0.000000 10 C 4.224902 1.081128 4.578219 2.644026 0.000000 11 C 3.675115 4.017147 5.301240 4.654420 2.936448 12 H 2.131309 5.608459 4.305353 5.010890 4.657992 13 H 1.088270 5.934084 2.459396 4.306123 5.310957 14 S 4.939741 3.003443 5.582849 4.139236 2.557128 15 H 4.039746 5.095006 5.929336 5.606892 4.015237 16 H 4.607504 3.731228 6.008073 4.931935 2.704146 17 H 4.930096 1.802085 5.562137 3.716457 1.081595 18 O 4.808068 3.854949 5.979286 4.909059 3.064940 19 O 4.894633 3.355840 5.115051 3.828557 3.210605 11 12 13 14 15 11 C 0.000000 12 H 2.635123 0.000000 13 H 4.572600 2.494923 0.000000 14 S 3.336102 4.962601 5.898064 0.000000 15 H 1.081858 2.430156 4.759535 4.084254 0.000000 16 H 1.082429 3.716945 5.565825 3.137283 1.801133 17 H 2.713628 4.935920 6.013099 2.657358 3.739185 18 O 2.434405 4.227242 5.713825 1.422302 2.926616 19 O 4.347295 5.377089 5.750328 1.415246 5.079392 16 17 18 19 16 H 0.000000 17 H 2.102530 0.000000 18 O 2.288669 2.858935 0.000000 19 O 4.372150 3.687859 2.610383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789262 0.7757775 0.6661985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4491720145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909238942933E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.86D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113227 -0.000197747 -0.000353577 2 6 0.000068159 0.000057509 -0.000020466 3 6 0.000557009 0.000329531 0.000470005 4 6 0.000833234 0.000358561 0.000535738 5 6 0.000749630 0.000097194 0.000351456 6 6 0.000201808 -0.000175990 -0.000163034 7 1 0.000122998 0.000076521 0.000177372 8 1 -0.000045586 -0.000029936 -0.000063349 9 1 -0.000013562 0.000006257 -0.000012296 10 6 0.001239064 0.000660128 0.001479595 11 6 0.001597312 0.000781864 0.001251764 12 1 0.000089386 0.000007519 0.000044781 13 1 -0.000000125 -0.000033408 -0.000035775 14 16 -0.002221917 -0.000935910 -0.002679176 15 1 0.000219483 0.000060406 0.000225721 16 1 0.000099210 0.000056385 0.000026955 17 1 0.000085681 0.000058042 0.000061122 18 8 -0.003030117 -0.000394926 -0.000891706 19 8 -0.000438442 -0.000781998 -0.000405129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030117 RMS 0.000793755 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007261093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.39287 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551817 -1.175124 -0.226831 2 6 0 1.476529 -1.394652 0.556440 3 6 0 0.555313 -0.313014 0.934850 4 6 0 0.846358 1.040395 0.405683 5 6 0 2.019294 1.188318 -0.467504 6 6 0 2.829058 0.151302 -0.759836 7 1 0 -0.760573 -1.575288 2.052921 8 1 0 3.241065 -1.975928 -0.493510 9 1 0 1.250411 -2.386700 0.947355 10 6 0 -0.529425 -0.581480 1.695875 11 6 0 0.054940 2.102741 0.654256 12 1 0 2.203982 2.185888 -0.867677 13 1 0 3.701325 0.262919 -1.400996 14 16 0 -2.081354 -0.289392 -0.345781 15 1 0 0.215725 3.075417 0.209014 16 1 0 -0.811009 2.079456 1.303111 17 1 0 -1.168220 0.178523 2.124603 18 8 0 -1.893617 1.111341 -0.492006 19 8 0 -1.797288 -1.413193 -1.156330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.465515 1.470298 0.000000 4 C 2.866564 2.519782 1.482039 0.000000 5 C 2.434618 2.831041 2.522665 1.469734 0.000000 6 C 1.456147 2.439649 2.873580 2.465769 1.347804 7 H 4.040956 2.697538 2.138919 3.483879 4.660228 8 H 1.089710 2.133978 3.466808 3.954918 3.392028 9 H 2.130795 1.090002 2.187120 3.493086 3.920940 10 C 3.680118 2.446102 1.351995 2.487540 3.782641 11 C 4.213681 3.776539 2.482938 1.347854 2.439919 12 H 3.439196 3.921423 3.494527 2.185576 1.090593 13 H 2.183575 3.395411 3.960463 3.466900 2.134713 14 S 4.718574 3.833293 2.931312 3.302201 4.360477 15 H 4.869741 4.657451 3.481899 2.139554 2.696605 16 H 4.923577 4.226083 2.779634 2.152183 3.455405 17 H 4.604376 3.453798 2.151206 2.784966 4.230716 18 O 5.006009 4.328641 3.172060 2.884154 3.913746 19 O 4.453690 3.694835 3.334391 3.930502 4.669972 6 7 8 9 10 6 C 0.000000 7 H 4.876286 0.000000 8 H 2.183068 4.760035 0.000000 9 H 3.442104 2.434076 2.491492 0.000000 10 C 4.224558 1.081001 4.577607 2.643278 0.000000 11 C 3.674710 4.018610 5.301349 4.655120 2.937942 12 H 2.131170 5.609360 4.305375 5.011207 4.658502 13 H 1.088300 5.934398 2.459228 4.306067 5.310638 14 S 4.947504 3.025188 5.585193 4.143859 2.581116 15 H 4.039631 5.097274 5.929781 5.608070 4.017325 16 H 4.606909 3.731208 6.007769 4.931792 2.704466 17 H 4.929397 1.801990 5.562192 3.716997 1.081422 18 O 4.826703 3.870196 5.991343 4.918635 3.084395 19 O 4.899788 3.376439 5.112828 3.829057 3.230216 11 12 13 14 15 11 C 0.000000 12 H 2.634686 0.000000 13 H 4.572213 2.494850 0.000000 14 S 3.359483 4.976292 5.904058 0.000000 15 H 1.081753 2.429751 4.759379 4.111728 0.000000 16 H 1.082323 3.716694 5.565354 3.153421 1.800879 17 H 2.713053 4.935078 6.012441 2.674987 3.738553 18 O 2.468536 4.252775 5.731445 1.420802 2.966201 19 O 4.367008 5.389514 5.753604 1.414430 5.105292 16 17 18 19 16 H 0.000000 17 H 2.101427 0.000000 18 O 2.309055 2.871061 0.000000 19 O 4.384084 3.700515 2.612255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712156 0.7714916 0.6632947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0412421296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000029 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947589319185E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000123438 -0.000189936 -0.000351452 2 6 0.000061127 0.000065836 -0.000017806 3 6 0.000544107 0.000326635 0.000446880 4 6 0.000812856 0.000338267 0.000512519 5 6 0.000748823 0.000095315 0.000365241 6 6 0.000206853 -0.000165221 -0.000139082 7 1 0.000106893 0.000073258 0.000153787 8 1 -0.000047761 -0.000028599 -0.000063010 9 1 -0.000014079 0.000007467 -0.000011307 10 6 0.001108798 0.000647312 0.001293048 11 6 0.001442538 0.000689583 0.001094866 12 1 0.000090479 0.000007478 0.000048846 13 1 0.000002113 -0.000031263 -0.000031035 14 16 -0.002081358 -0.000913238 -0.002398053 15 1 0.000191465 0.000051941 0.000190980 16 1 0.000093534 0.000052644 0.000031918 17 1 0.000081557 0.000059455 0.000059574 18 8 -0.002815207 -0.000386743 -0.000773998 19 8 -0.000409300 -0.000700191 -0.000411916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815207 RMS 0.000728764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006587918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.65877 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550631 -1.176865 -0.229860 2 6 0 1.477146 -1.394128 0.556201 3 6 0 0.559775 -0.310240 0.938864 4 6 0 0.853226 1.043630 0.410140 5 6 0 2.025963 1.189204 -0.464289 6 6 0 2.830964 0.149925 -0.761000 7 1 0 -0.750661 -1.568170 2.067625 8 1 0 3.236383 -1.979375 -0.500283 9 1 0 1.248929 -2.386069 0.946213 10 6 0 -0.519854 -0.575822 1.706678 11 6 0 0.067406 2.108262 0.663441 12 1 0 2.213519 2.187048 -0.862427 13 1 0 3.702000 0.259651 -1.404204 14 16 0 -2.088058 -0.292373 -0.353298 15 1 0 0.234846 3.083308 0.226149 16 1 0 -0.803044 2.083753 1.306058 17 1 0 -1.160927 0.185323 2.129560 18 8 0 -1.911677 1.108757 -0.496783 19 8 0 -1.799914 -1.417597 -1.159102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.465859 1.470650 0.000000 4 C 2.867294 2.520570 1.482777 0.000000 5 C 2.434854 2.831290 2.523267 1.470078 0.000000 6 C 1.456388 2.439660 2.873950 2.466115 1.347651 7 H 4.041050 2.697743 2.138628 3.484423 4.660830 8 H 1.089682 2.133914 3.467187 3.955612 3.392094 9 H 2.130669 1.090018 2.187247 3.493822 3.921208 10 C 3.679580 2.445656 1.351175 2.487767 3.782803 11 C 4.213841 3.776984 2.483433 1.347263 2.439752 12 H 3.439432 3.921680 3.495135 2.185687 1.090589 13 H 2.183647 3.395313 3.960848 3.467272 2.134621 14 S 4.723875 3.840799 2.946357 3.319471 4.374078 15 H 4.870305 4.658291 3.482774 2.139283 2.696746 16 H 4.923191 4.225779 2.779085 2.151222 3.455087 17 H 4.604138 3.453919 2.150386 2.783866 4.229905 18 O 5.020707 4.342503 3.191036 2.910574 3.938596 19 O 4.455186 3.698911 3.346018 3.944529 4.681401 6 7 8 9 10 6 C 0.000000 7 H 4.876577 0.000000 8 H 2.183175 4.760227 0.000000 9 H 3.442191 2.434108 2.491531 0.000000 10 C 4.224231 1.080883 4.577113 2.642706 0.000000 11 C 3.674421 4.019592 5.301457 4.655639 2.938967 12 H 2.131055 5.610100 4.305401 5.011488 4.658871 13 H 1.088327 5.934704 2.459087 4.306026 5.310335 14 S 4.955665 3.045842 5.587240 4.148225 2.604440 15 H 4.039682 5.098872 5.930235 5.609005 4.018802 16 H 4.606347 3.730853 6.007399 4.931469 2.704446 17 H 4.928670 1.801914 5.562224 3.717496 1.081270 18 O 4.845803 3.884595 6.003257 4.928029 3.103259 19 O 4.905164 3.396376 5.110179 3.829586 3.249590 11 12 13 14 15 11 C 0.000000 12 H 2.634442 0.000000 13 H 4.571958 2.494786 0.000000 14 S 3.382725 4.991022 5.910491 0.000000 15 H 1.081653 2.429697 4.759438 4.138461 0.000000 16 H 1.082238 3.716537 5.564916 3.170282 1.800702 17 H 2.712195 4.934144 6.011745 2.693018 3.737575 18 O 2.502379 4.279445 5.749588 1.419458 3.004836 19 O 4.386369 5.402696 5.757108 1.413675 5.130040 16 17 18 19 16 H 0.000000 17 H 2.100064 0.000000 18 O 2.330218 2.883406 0.000000 19 O 4.396614 3.713887 2.614120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638138 0.7671639 0.6603212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6358424683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982619697129E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129086 -0.000179535 -0.000341457 2 6 0.000051650 0.000070981 -0.000018911 3 6 0.000522188 0.000318474 0.000416823 4 6 0.000782882 0.000317238 0.000482782 5 6 0.000739056 0.000091883 0.000370780 6 6 0.000210693 -0.000152677 -0.000112834 7 1 0.000091661 0.000068746 0.000131526 8 1 -0.000048808 -0.000026589 -0.000061178 9 1 -0.000014693 0.000008323 -0.000010862 10 6 0.000984107 0.000622397 0.001119569 11 6 0.001299514 0.000611102 0.000946535 12 1 0.000090253 0.000006915 0.000051441 13 1 0.000004407 -0.000028954 -0.000025999 14 16 -0.001936823 -0.000885127 -0.002115655 15 1 0.000167039 0.000045122 0.000159849 16 1 0.000087506 0.000049359 0.000033759 17 1 0.000076620 0.000059165 0.000056962 18 8 -0.002600237 -0.000380416 -0.000667365 19 8 -0.000377928 -0.000616407 -0.000415766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600237 RMS 0.000664845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006086099 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.92466 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549312 -1.178654 -0.233074 2 6 0 1.477696 -1.393511 0.555929 3 6 0 0.564469 -0.307261 0.942932 4 6 0 0.860484 1.046937 0.414724 5 6 0 2.033128 1.190163 -0.460714 6 6 0 2.833115 0.148502 -0.762023 7 1 0 -0.741344 -1.560825 2.081406 8 1 0 3.231265 -1.983013 -0.507483 9 1 0 1.247222 -2.385327 0.944974 10 6 0 -0.510563 -0.569878 1.716941 11 6 0 0.079728 2.113677 0.672137 12 1 0 2.223912 2.188340 -0.856463 13 1 0 3.703007 0.256317 -1.407137 14 16 0 -2.094903 -0.295569 -0.360545 15 1 0 0.253244 3.090718 0.241955 16 1 0 -0.794626 2.088282 1.309282 17 1 0 -1.153288 0.192497 2.134733 18 8 0 -1.929979 1.106013 -0.501301 19 8 0 -1.802570 -1.421832 -1.162163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.466155 1.470950 0.000000 4 C 2.867933 2.521245 1.483402 0.000000 5 C 2.435068 2.831508 2.523779 1.470374 0.000000 6 C 1.456596 2.439664 2.874255 2.466413 1.347525 7 H 4.041199 2.698001 2.138385 3.484839 4.661330 8 H 1.089657 2.133861 3.467514 3.956219 3.392162 9 H 2.130562 1.090033 2.187353 3.494448 3.921445 10 C 3.679131 2.445300 1.350463 2.487896 3.782894 11 C 4.213988 3.777325 2.483796 1.346764 2.439672 12 H 3.439643 3.921906 3.495654 2.185784 1.090584 13 H 2.183708 3.395228 3.961170 3.467592 2.134545 14 S 4.729146 3.848228 2.961663 3.337315 4.388401 15 H 4.870844 4.658989 3.483460 2.139072 2.697006 16 H 4.922770 4.225385 2.778485 2.150354 3.454808 17 H 4.603891 3.454001 2.149613 2.782764 4.229057 18 O 5.035445 4.356329 3.210206 2.937563 3.964208 19 O 4.456593 3.703078 3.358060 3.958946 4.693306 6 7 8 9 10 6 C 0.000000 7 H 4.876847 0.000000 8 H 2.183270 4.760484 0.000000 9 H 3.442264 2.434271 2.491569 0.000000 10 C 4.223921 1.080774 4.576711 2.642271 0.000000 11 C 3.674216 4.020219 5.301562 4.656019 2.939647 12 H 2.130959 5.610709 4.305430 5.011738 4.659133 13 H 1.088352 5.934998 2.458967 4.305995 5.310050 14 S 4.964246 3.065309 5.589018 4.152260 2.627038 15 H 4.039844 5.099965 5.930684 5.609750 4.019819 16 H 4.605818 3.730282 6.006986 4.931028 2.704199 17 H 4.927934 1.801855 5.562235 3.717950 1.081139 18 O 4.865374 3.898109 6.015028 4.937182 3.121530 19 O 4.910767 3.415591 5.107154 3.830088 3.268692 11 12 13 14 15 11 C 0.000000 12 H 2.634334 0.000000 13 H 4.571796 2.494730 0.000000 14 S 3.405865 5.006785 5.917406 0.000000 15 H 1.081561 2.429885 4.759643 4.164581 0.000000 16 H 1.082171 3.716454 5.564507 3.187756 1.800582 17 H 2.711170 4.933165 6.011033 2.711320 3.736392 18 O 2.535994 4.307248 5.768281 1.418254 3.042687 19 O 4.405398 5.416581 5.760866 1.412983 5.153739 16 17 18 19 16 H 0.000000 17 H 2.098573 0.000000 18 O 2.352039 2.895934 0.000000 19 O 4.409637 3.727888 2.615908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567370 0.7628042 0.6572786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2334862119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101447846492E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130072 -0.000167190 -0.000324919 2 6 0.000040035 0.000073500 -0.000023640 3 6 0.000493209 0.000306361 0.000381396 4 6 0.000745805 0.000296181 0.000448224 5 6 0.000722006 0.000087062 0.000369000 6 6 0.000213998 -0.000139268 -0.000085270 7 1 0.000077831 0.000063604 0.000111306 8 1 -0.000048773 -0.000024105 -0.000058104 9 1 -0.000015465 0.000008889 -0.000010998 10 6 0.000868451 0.000589799 0.000962452 11 6 0.001170355 0.000545062 0.000810908 12 1 0.000088872 0.000005896 0.000052676 13 1 0.000006736 -0.000026598 -0.000020859 14 16 -0.001793525 -0.000852996 -0.001844120 15 1 0.000146238 0.000039580 0.000132911 16 1 0.000081449 0.000046510 0.000033363 17 1 0.000071302 0.000057636 0.000053672 18 8 -0.002392340 -0.000374703 -0.000571792 19 8 -0.000346113 -0.000535220 -0.000416206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392340 RMS 0.000603991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005754123 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.19055 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547887 -1.180477 -0.236424 2 6 0 1.478145 -1.392813 0.555576 3 6 0 0.569335 -0.304095 0.946993 4 6 0 0.868088 1.050319 0.419385 5 6 0 2.040777 1.191185 -0.456806 6 6 0 2.835541 0.147048 -0.762856 7 1 0 -0.732635 -1.553315 2.094229 8 1 0 3.225777 -1.986804 -0.514999 9 1 0 1.245234 -2.384491 0.943554 10 6 0 -0.501559 -0.563696 1.726653 11 6 0 0.091953 2.119036 0.680327 12 1 0 2.235134 2.189738 -0.849844 13 1 0 3.704408 0.252935 -1.409709 14 16 0 -2.101880 -0.298982 -0.367474 15 1 0 0.271068 3.097744 0.256489 16 1 0 -0.785815 2.093081 1.312645 17 1 0 -1.145361 0.199992 2.140074 18 8 0 -1.948518 1.103086 -0.505557 19 8 0 -1.805244 -1.425865 -1.165523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466411 1.471206 0.000000 4 C 2.868494 2.521826 1.483934 0.000000 5 C 2.435264 2.831699 2.524214 1.470630 0.000000 6 C 1.456776 2.439663 2.874509 2.466670 1.347420 7 H 4.041383 2.698289 2.138183 3.485158 4.661746 8 H 1.089634 2.133817 3.467797 3.956752 3.392231 9 H 2.130470 1.090046 2.187441 3.494984 3.921653 10 C 3.678751 2.445012 1.349844 2.487957 3.782932 11 C 4.214122 3.777589 2.484063 1.346341 2.439650 12 H 3.439832 3.922105 3.496099 2.185871 1.090578 13 H 2.183760 3.395155 3.961440 3.467869 2.134481 14 S 4.734399 3.855524 2.977119 3.355663 4.403428 15 H 4.871349 4.659570 3.484002 2.138906 2.697337 16 H 4.922333 4.224941 2.777875 2.149573 3.454561 17 H 4.603641 3.454047 2.148890 2.781691 4.228206 18 O 5.050222 4.370072 3.229496 2.965059 3.990565 19 O 4.457936 3.707279 3.370418 3.973679 4.705647 6 7 8 9 10 6 C 0.000000 7 H 4.877094 0.000000 8 H 2.183355 4.760779 0.000000 9 H 3.442325 2.434517 2.491603 0.000000 10 C 4.223630 1.080672 4.576383 2.641936 0.000000 11 C 3.674070 4.020601 5.301658 4.656298 2.940087 12 H 2.130877 5.611208 4.305461 5.011961 4.659316 13 H 1.088376 5.935273 2.458866 4.305972 5.309785 14 S 4.973268 3.083531 5.590566 4.155877 2.648862 15 H 4.040073 5.100692 5.931115 5.610345 4.020508 16 H 4.605319 3.729598 6.006548 4.930522 2.703825 17 H 4.927208 1.801813 5.562224 3.718354 1.081026 18 O 4.885430 3.910719 6.026677 4.946026 3.139206 19 O 4.916613 3.434053 5.103823 3.830482 3.287494 11 12 13 14 15 11 C 0.000000 12 H 2.634320 0.000000 13 H 4.571697 2.494679 0.000000 14 S 3.428936 5.023554 5.924850 0.000000 15 H 1.081476 2.430226 4.759935 4.190223 0.000000 16 H 1.082117 3.716427 5.564122 3.205744 1.800504 17 H 2.710081 4.932184 6.010326 2.729781 3.735122 18 O 2.569435 4.336160 5.787557 1.417174 3.079925 19 O 4.424121 5.431104 5.764917 1.412352 5.176508 16 17 18 19 16 H 0.000000 17 H 2.097069 0.000000 18 O 2.374410 2.908609 0.000000 19 O 4.423068 3.742437 2.617571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500015 0.7584223 0.6541681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8346887241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000505 0.000248 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104337797566E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126765 -0.000153551 -0.000303466 2 6 0.000026810 0.000073903 -0.000031390 3 6 0.000459235 0.000291507 0.000342382 4 6 0.000703976 0.000275532 0.000410487 5 6 0.000699203 0.000081186 0.000361067 6 6 0.000217193 -0.000125752 -0.000057318 7 1 0.000065615 0.000058324 0.000093423 8 1 -0.000047754 -0.000021347 -0.000054087 9 1 -0.000016394 0.000009239 -0.000011664 10 6 0.000763536 0.000553216 0.000822755 11 6 0.001055253 0.000489379 0.000690013 12 1 0.000086524 0.000004527 0.000052735 13 1 0.000009094 -0.000024290 -0.000015750 14 16 -0.001654715 -0.000817766 -0.001591634 15 1 0.000128737 0.000034986 0.000110183 16 1 0.000075567 0.000043984 0.000031521 17 1 0.000065927 0.000055286 0.000049992 18 8 -0.002195836 -0.000368677 -0.000486414 19 8 -0.000315207 -0.000459689 -0.000412837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195836 RMS 0.000547353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005583689 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.45645 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546386 -1.182316 -0.239853 2 6 0 1.478459 -1.392043 0.555093 3 6 0 0.574314 -0.300764 0.950978 4 6 0 0.875995 1.053771 0.424069 5 6 0 2.048892 1.192260 -0.452598 6 6 0 2.838275 0.145577 -0.763451 7 1 0 -0.724534 -1.545683 2.106087 8 1 0 3.219998 -1.990707 -0.522713 9 1 0 1.242904 -2.383583 0.941863 10 6 0 -0.492850 -0.557316 1.735811 11 6 0 0.104119 2.124381 0.688004 12 1 0 2.247141 2.191213 -0.842643 13 1 0 3.706269 0.249520 -1.411827 14 16 0 -2.108976 -0.302613 -0.374049 15 1 0 0.288460 3.104471 0.269838 16 1 0 -0.776661 2.098172 1.316035 17 1 0 -1.137193 0.207766 2.145541 18 8 0 -1.967286 1.099961 -0.509540 19 8 0 -1.807930 -1.429672 -1.169181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868986 2.522328 1.484389 0.000000 5 C 2.435441 2.831865 2.524585 1.470854 0.000000 6 C 1.456933 2.439658 2.874718 2.466893 1.347331 7 H 4.041582 2.698587 2.138014 3.485404 4.662091 8 H 1.089613 2.133780 3.468042 3.957220 3.392298 9 H 2.130390 1.090059 2.187516 3.495444 3.921835 10 C 3.678427 2.444775 1.349303 2.487972 3.782936 11 C 4.214242 3.777793 2.484265 1.345980 2.439665 12 H 3.440001 3.922278 3.496481 2.185950 1.090571 13 H 2.183805 3.395090 3.961666 3.468109 2.134426 14 S 4.739650 3.862623 2.992616 3.374437 4.419127 15 H 4.871814 4.660055 3.484436 2.138775 2.697700 16 H 4.921893 4.224477 2.777282 2.148872 3.454343 17 H 4.603389 3.454063 2.148218 2.780668 4.227374 18 O 5.065052 4.383684 3.248827 2.992993 4.017641 19 O 4.459249 3.711454 3.382986 3.988657 4.718378 6 7 8 9 10 6 C 0.000000 7 H 4.877316 0.000000 8 H 2.183432 4.761089 0.000000 9 H 3.442376 2.434811 2.491633 0.000000 10 C 4.223358 1.080579 4.576109 2.641674 0.000000 11 C 3.673962 4.020821 5.301744 4.656502 2.940370 12 H 2.130807 5.611618 4.305492 5.012156 4.659441 13 H 1.088397 5.935527 2.458780 4.305955 5.309539 14 S 4.982750 3.100480 5.591934 4.158986 2.669878 15 H 4.040334 5.101167 5.931517 5.610822 4.020971 16 H 4.604851 3.728884 6.006097 4.929987 2.703401 17 H 4.926504 1.801784 5.562191 3.718708 1.080929 18 O 4.905989 3.922419 6.038237 4.954490 3.156284 19 O 4.922727 3.451751 5.100268 3.830671 3.305967 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571638 2.494633 0.000000 14 S 3.451963 5.041280 5.932867 0.000000 15 H 1.081398 2.430656 4.760269 4.215509 0.000000 16 H 1.082074 3.716440 5.563758 3.224162 1.800458 17 H 2.709001 4.931230 6.009636 2.748306 3.733852 18 O 2.602742 4.366140 5.807460 1.416209 3.116710 19 O 4.442563 5.446195 5.769311 1.411782 5.198470 16 17 18 19 16 H 0.000000 17 H 2.095638 0.000000 18 O 2.397236 2.921391 0.000000 19 O 4.436835 3.757456 2.619077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436239 0.7540275 0.6509916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4399813347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106956046248E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119808 -0.000139229 -0.000278797 2 6 0.000012610 0.000072696 -0.000041263 3 6 0.000422346 0.000274897 0.000301631 4 6 0.000659451 0.000255574 0.000371206 5 6 0.000672074 0.000074659 0.000348307 6 6 0.000220439 -0.000112742 -0.000029841 7 1 0.000055035 0.000053238 0.000077918 8 1 -0.000045910 -0.000018500 -0.000049480 9 1 -0.000017429 0.000009460 -0.000012753 10 6 0.000669800 0.000515384 0.000700106 11 6 0.000953272 0.000441937 0.000584250 12 1 0.000083402 0.000002943 0.000051824 13 1 0.000011428 -0.000022099 -0.000010810 14 16 -0.001522354 -0.000780141 -0.001363030 15 1 0.000114044 0.000031083 0.000091342 16 1 0.000069990 0.000041663 0.000028859 17 1 0.000060717 0.000052444 0.000046119 18 8 -0.002012953 -0.000361818 -0.000410112 19 8 -0.000286155 -0.000391448 -0.000405476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012953 RMS 0.000495468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005564514 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.72234 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544846 -1.184157 -0.243307 2 6 0 1.478606 -1.391214 0.554430 3 6 0 0.579348 -0.297289 0.954822 4 6 0 0.884158 1.057287 0.428719 5 6 0 2.057450 1.193374 -0.448127 6 6 0 2.841349 0.144100 -0.763760 7 1 0 -0.717030 -1.537959 2.116994 8 1 0 3.214011 -1.994683 -0.530504 9 1 0 1.240169 -2.382619 0.939809 10 6 0 -0.484438 -0.550767 1.744412 11 6 0 0.116257 2.129740 0.695174 12 1 0 2.259882 2.192735 -0.834942 13 1 0 3.708655 0.246091 -1.413401 14 16 0 -2.116179 -0.306454 -0.380245 15 1 0 0.305538 3.110969 0.282102 16 1 0 -0.767206 2.103566 1.319368 17 1 0 -1.128826 0.215787 2.151091 18 8 0 -1.986274 1.096630 -0.513233 19 8 0 -1.810620 -1.433244 -1.173127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869420 2.522762 1.484779 0.000000 5 C 2.435602 2.832009 2.524901 1.471052 0.000000 6 C 1.457070 2.439648 2.874891 2.467087 1.347256 7 H 4.041787 2.698882 2.137874 3.485596 4.662378 8 H 1.089594 2.133749 3.468254 3.957631 3.392363 9 H 2.130319 1.090070 2.187581 3.495841 3.921994 10 C 3.678148 2.444575 1.348831 2.487958 3.782915 11 C 4.214346 3.777952 2.484420 1.345670 2.439703 12 H 3.440151 3.922428 3.496808 2.186024 1.090563 13 H 2.183845 3.395032 3.961856 3.468318 2.134380 14 S 4.744920 3.869471 3.008048 3.393557 4.435455 15 H 4.872234 4.660462 3.484788 2.138670 2.698073 16 H 4.921459 4.224013 2.776726 2.148245 3.454152 17 H 4.603135 3.454053 2.147595 2.779710 4.226578 18 O 5.079951 4.397121 3.268121 3.021292 4.045405 19 O 4.460571 3.715539 3.395660 4.003808 4.731459 6 7 8 9 10 6 C 0.000000 7 H 4.877514 0.000000 8 H 2.183501 4.761400 0.000000 9 H 3.442417 2.435128 2.491659 0.000000 10 C 4.223106 1.080493 4.575877 2.641465 0.000000 11 C 3.673879 4.020940 5.301814 4.656653 2.940553 12 H 2.130746 5.611953 4.305522 5.012327 4.659523 13 H 1.088418 5.935758 2.458709 4.305942 5.309311 14 S 4.992711 3.116156 5.593176 4.161499 2.690063 15 H 4.040604 5.101471 5.931882 5.611205 4.021283 16 H 4.604411 3.728194 6.005643 4.929449 2.702980 17 H 4.925829 1.801767 5.562136 3.719013 1.080846 18 O 4.927071 3.933209 6.049750 4.962504 3.172757 19 O 4.929139 3.468689 5.096576 3.830551 3.324087 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571602 2.494590 0.000000 14 S 3.474958 5.059901 5.941498 0.000000 15 H 1.081326 2.431131 4.760615 4.240542 0.000000 16 H 1.082039 3.716485 5.563413 3.242932 1.800434 17 H 2.707977 4.930320 6.008972 2.766815 3.732639 18 O 2.635944 4.397134 5.828030 1.415346 3.153176 19 O 4.460746 5.461783 5.774105 1.411270 5.219740 16 17 18 19 16 H 0.000000 17 H 2.094335 0.000000 18 O 2.420428 2.934233 0.000000 19 O 4.450872 3.772873 2.620415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376201 0.7496283 0.6477517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0499090429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109327546305E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110075 -0.000124769 -0.000252559 2 6 -0.000001784 0.000070348 -0.000052202 3 6 0.000384365 0.000257385 0.000260857 4 6 0.000613959 0.000236468 0.000331844 5 6 0.000641913 0.000067891 0.000332153 6 6 0.000223609 -0.000100686 -0.000003676 7 1 0.000045983 0.000048527 0.000064646 8 1 -0.000043425 -0.000015705 -0.000044599 9 1 -0.000018486 0.000009629 -0.000014125 10 6 0.000586914 0.000478082 0.000593343 11 6 0.000862953 0.000400870 0.000492875 12 1 0.000079706 0.000001271 0.000050193 13 1 0.000013671 -0.000020078 -0.000006147 14 16 -0.001397597 -0.000740615 -0.001160352 15 1 0.000101657 0.000027686 0.000075889 16 1 0.000064754 0.000039445 0.000025800 17 1 0.000055806 0.000049338 0.000042186 18 8 -0.001844421 -0.000353897 -0.000341826 19 8 -0.000259501 -0.000331189 -0.000394300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844421 RMS 0.000448445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005676057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 3.98823 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543304 -1.185983 -0.246736 2 6 0 1.478557 -1.390334 0.553543 3 6 0 0.584386 -0.293690 0.958462 4 6 0 0.892534 1.060858 0.433285 5 6 0 2.066424 1.194514 -0.443429 6 6 0 2.844795 0.142629 -0.763743 7 1 0 -0.710108 -1.530162 2.126977 8 1 0 3.207900 -1.998695 -0.538263 9 1 0 1.236975 -2.381617 0.937306 10 6 0 -0.476323 -0.544071 1.752458 11 6 0 0.128385 2.135131 0.701846 12 1 0 2.273297 2.194277 -0.826819 13 1 0 3.711627 0.242662 -1.414351 14 16 0 -2.123471 -0.310495 -0.386052 15 1 0 0.322400 3.117291 0.293381 16 1 0 -0.757490 2.109257 1.322573 17 1 0 -1.120295 0.224032 2.156681 18 8 0 -2.005474 1.093092 -0.516610 19 8 0 -1.813313 -1.436576 -1.177340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869802 2.523138 1.485115 0.000000 5 C 2.435748 2.832134 2.525171 1.471227 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.041987 2.699166 2.137757 3.485748 4.662615 8 H 1.089576 2.133722 3.468437 3.957991 3.392425 9 H 2.130256 1.090081 2.187638 3.496185 3.922133 10 C 3.677904 2.444405 1.348415 2.487927 3.782877 11 C 4.214432 3.778076 2.484544 1.345403 2.439756 12 H 3.440285 3.922556 3.497088 2.186094 1.090555 13 H 2.183880 3.394980 3.962014 3.468500 2.134340 14 S 4.750229 3.876016 3.023325 3.412947 4.452366 15 H 4.872608 4.660801 3.485077 2.138585 2.698441 16 H 4.921035 4.223559 2.776214 2.147686 3.453985 17 H 4.602881 3.454021 2.147022 2.778822 4.225824 18 O 5.094938 4.410341 3.287306 3.049883 4.073818 19 O 4.461942 3.719476 3.408343 4.019066 4.744852 6 7 8 9 10 6 C 0.000000 7 H 4.877686 0.000000 8 H 2.183565 4.761702 0.000000 9 H 3.442451 2.435451 2.491681 0.000000 10 C 4.222872 1.080415 4.575678 2.641295 0.000000 11 C 3.673813 4.021000 5.301867 4.656761 2.940676 12 H 2.130692 5.612224 4.305550 5.012475 4.659574 13 H 1.088437 5.935963 2.458649 4.305930 5.309102 14 S 5.003163 3.130574 5.594346 4.163343 2.709405 15 H 4.040867 5.101663 5.932205 5.611513 4.021496 16 H 4.603999 3.727557 6.005190 4.928922 2.702592 17 H 4.925185 1.801759 5.562060 3.719275 1.080776 18 O 4.948694 3.943094 6.061261 4.970005 3.188616 19 O 4.935881 3.484871 5.092835 3.830024 3.341829 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571581 2.494552 0.000000 14 S 3.497923 5.079343 5.950778 0.000000 15 H 1.081260 2.431626 4.760957 4.265400 0.000000 16 H 1.082011 3.716556 5.563088 3.261979 1.800425 17 H 2.707036 4.929463 6.008335 2.785242 3.731515 18 O 2.669051 4.429076 5.849309 1.414576 3.189430 19 O 4.478685 5.477804 5.779358 1.410813 5.240419 16 17 18 19 16 H 0.000000 17 H 2.093188 0.000000 18 O 2.443901 2.947082 0.000000 19 O 4.465116 3.788613 2.621586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320047 0.7452329 0.6444514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6650189842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111476546450E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098525 -0.000110624 -0.000226159 2 6 -0.000015586 0.000067285 -0.000063197 3 6 0.000346801 0.000239612 0.000221523 4 6 0.000568853 0.000218343 0.000293654 5 6 0.000609904 0.000061225 0.000313993 6 6 0.000226392 -0.000089869 0.000020448 7 1 0.000038299 0.000044265 0.000053377 8 1 -0.000040501 -0.000013066 -0.000039722 9 1 -0.000019455 0.000009822 -0.000015619 10 6 0.000514085 0.000442294 0.000500910 11 6 0.000782652 0.000364714 0.000414448 12 1 0.000075633 -0.000000381 0.000048087 13 1 0.000015734 -0.000018258 -0.000001854 14 16 -0.001281076 -0.000699726 -0.000983613 15 1 0.000091106 0.000024666 0.000063268 16 1 0.000059851 0.000037263 0.000022589 17 1 0.000051256 0.000046112 0.000038283 18 8 -0.001689933 -0.000344898 -0.000280698 19 8 -0.000235489 -0.000278780 -0.000379718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689933 RMS 0.000406120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005896922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.25412 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541795 -1.187782 -0.250097 2 6 0 1.478291 -1.389411 0.552395 3 6 0 0.589383 -0.289985 0.961847 4 6 0 0.901082 1.064475 0.437719 5 6 0 2.075788 1.195670 -0.438536 6 6 0 2.848638 0.141171 -0.763363 7 1 0 -0.703748 -1.522306 2.136064 8 1 0 3.201741 -2.002713 -0.545899 9 1 0 1.233282 -2.380587 0.934286 10 6 0 -0.468506 -0.537247 1.759950 11 6 0 0.140513 2.140560 0.708028 12 1 0 2.287329 2.195814 -0.818342 13 1 0 3.715238 0.239245 -1.414610 14 16 0 -2.130839 -0.314723 -0.391467 15 1 0 0.339115 3.123478 0.303770 16 1 0 -0.747558 2.115231 1.325592 17 1 0 -1.111633 0.232479 2.162269 18 8 0 -2.024870 1.089351 -0.519645 19 8 0 -1.816009 -1.439672 -1.181795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467136 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832241 2.525399 1.471384 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 4.042180 2.699437 2.137660 3.485870 4.662808 8 H 1.089560 2.133699 3.468595 3.958306 3.392484 9 H 2.130200 1.090092 2.187689 3.496482 3.922253 10 C 3.677689 2.444257 1.348050 2.487886 3.782827 11 C 4.214501 3.778170 2.484645 1.345173 2.439819 12 H 3.440404 3.922665 3.497326 2.186161 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 S 4.755599 3.882222 3.038368 3.432532 4.469811 15 H 4.872939 4.661084 3.485316 2.138514 2.698795 16 H 4.920623 4.223121 2.775749 2.147188 3.453842 17 H 4.602628 3.453973 2.146494 2.778004 4.225113 18 O 5.110031 4.423310 3.306313 3.078694 4.102838 19 O 4.463402 3.723217 3.420949 4.034372 4.758523 6 7 8 9 10 6 C 0.000000 7 H 4.877835 0.000000 8 H 2.183623 4.761991 0.000000 9 H 3.442477 2.435775 2.491701 0.000000 10 C 4.222654 1.080343 4.575505 2.641156 0.000000 11 C 3.673757 4.021026 5.301902 4.656834 2.940765 12 H 2.130646 5.612439 4.305578 5.012601 4.659597 13 H 1.088456 5.936142 2.458600 4.305919 5.308906 14 S 5.014114 3.143765 5.595496 4.164459 2.727905 15 H 4.041118 5.101782 5.932487 5.611757 4.021644 16 H 4.603615 3.726990 6.004740 4.928410 2.702254 17 H 4.924572 1.801757 5.561965 3.719500 1.080718 18 O 4.970868 3.952076 6.072810 4.976941 3.203848 19 O 4.942983 3.500305 5.089125 3.829006 3.359166 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571569 2.494518 0.000000 14 S 3.520845 5.099532 5.960731 0.000000 15 H 1.081201 2.432125 4.761284 4.290134 0.000000 16 H 1.081988 3.716650 5.562785 3.281225 1.800428 17 H 2.706189 4.928658 6.007727 2.803530 3.730491 18 O 2.702056 4.461899 5.871327 1.413890 3.225540 19 O 4.496384 5.494201 5.785123 1.410406 5.260589 16 17 18 19 16 H 0.000000 17 H 2.092207 0.000000 18 O 2.467561 2.959880 0.000000 19 O 4.479499 3.804602 2.622599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5267903 0.7408484 0.6410947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2858441316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000517 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113425727695E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.11D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086083 -0.000097130 -0.000200685 2 6 -0.000028094 0.000063860 -0.000073419 3 6 0.000310808 0.000222065 0.000184738 4 6 0.000525136 0.000201236 0.000257589 5 6 0.000577076 0.000054904 0.000295061 6 6 0.000228390 -0.000080402 0.000041963 7 1 0.000031808 0.000040455 0.000043850 8 1 -0.000037326 -0.000010643 -0.000035052 9 1 -0.000020233 0.000010098 -0.000017094 10 6 0.000450311 0.000408457 0.000421156 11 6 0.000710751 0.000332380 0.000347203 12 1 0.000071356 -0.000001944 0.000045729 13 1 0.000017529 -0.000016651 0.000002007 14 16 -0.001173074 -0.000657972 -0.000831401 15 1 0.000082002 0.000021937 0.000052946 16 1 0.000055243 0.000035083 0.000019355 17 1 0.000047080 0.000042847 0.000034472 18 8 -0.001548551 -0.000334941 -0.000226058 19 8 -0.000214128 -0.000233636 -0.000362359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548551 RMS 0.000368158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006218329 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.52002 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540348 -1.189545 -0.253358 2 6 0 1.477796 -1.388451 0.550959 3 6 0 0.594305 -0.286192 0.964935 4 6 0 0.909766 1.068128 0.441988 5 6 0 2.085518 1.196831 -0.433473 6 6 0 2.852896 0.139732 -0.762595 7 1 0 -0.697930 -1.514402 2.144289 8 1 0 3.195602 -2.006710 -0.553343 9 1 0 1.229064 -2.379537 0.930700 10 6 0 -0.460984 -0.530314 1.766893 11 6 0 0.152639 2.146028 0.713727 12 1 0 2.301928 2.197328 -0.809563 13 1 0 3.719521 0.235850 -1.414128 14 16 0 -2.138268 -0.319120 -0.396499 15 1 0 0.355730 3.129554 0.313345 16 1 0 -0.737458 2.121459 1.328365 17 1 0 -1.102871 0.241107 2.167811 18 8 0 -2.044444 1.085415 -0.522310 19 8 0 -1.818710 -1.442538 -1.186461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875240 2.467528 1.347089 7 H 4.042362 2.699694 2.137579 3.485969 4.662963 8 H 1.089544 2.133679 3.468731 3.958580 3.392540 9 H 2.130151 1.090102 2.187735 3.496740 3.922358 10 C 3.677498 2.444128 1.347727 2.487840 3.782766 11 C 4.214553 3.778237 2.484727 1.344973 2.439890 12 H 3.440512 3.922758 3.497527 2.186226 1.090537 13 H 2.183939 3.394887 3.962253 3.468801 2.134277 14 S 4.761048 3.888067 3.053120 3.452250 4.487743 15 H 4.873226 4.661316 3.485515 2.138454 2.699134 16 H 4.920225 4.222699 2.775331 2.146746 3.453723 17 H 4.602377 3.453913 2.146011 2.777254 4.224442 18 O 5.125241 4.436000 3.325087 3.107656 4.132419 19 O 4.464983 3.726729 3.433407 4.049676 4.772448 6 7 8 9 10 6 C 0.000000 7 H 4.877960 0.000000 8 H 2.183677 4.762266 0.000000 9 H 3.442498 2.436096 2.491718 0.000000 10 C 4.222449 1.080277 4.575354 2.641043 0.000000 11 C 3.673709 4.021035 5.301917 4.656878 2.940833 12 H 2.130605 5.612604 4.305605 5.012709 4.659597 13 H 1.088473 5.936294 2.458560 4.305909 5.308722 14 S 5.025563 3.155768 5.596671 4.164816 2.745568 15 H 4.041352 5.101851 5.932726 5.611946 4.021749 16 H 4.603260 3.726497 6.004296 4.927912 2.701971 17 H 4.923988 1.801761 5.561855 3.719697 1.080669 18 O 4.993595 3.960164 6.084430 4.983271 3.218443 19 O 4.950469 3.514997 5.085515 3.827435 3.376073 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571564 2.494488 0.000000 14 S 3.543700 5.120398 5.971370 0.000000 15 H 1.081146 2.432623 4.761595 4.314772 0.000000 16 H 1.081969 3.716768 5.562505 3.300583 1.800439 17 H 2.705437 4.927902 6.007145 2.821629 3.729569 18 O 2.734933 4.495532 5.894098 1.413277 3.261542 19 O 4.513839 5.510929 5.791444 1.410044 5.280307 16 17 18 19 16 H 0.000000 17 H 2.091392 0.000000 18 O 2.491304 2.972569 0.000000 19 O 4.493944 3.820763 2.623471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5219867 0.7364809 0.6376860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9128858137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000521 0.000272 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115195734487E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073536 -0.000084513 -0.000176887 2 6 -0.000038765 0.000060332 -0.000082283 3 6 0.000277164 0.000205081 0.000151239 4 6 0.000483482 0.000185153 0.000224276 5 6 0.000544262 0.000049065 0.000276314 6 6 0.000229257 -0.000072261 0.000060550 7 1 0.000026339 0.000037056 0.000035809 8 1 -0.000034073 -0.000008455 -0.000030731 9 1 -0.000020744 0.000010486 -0.000018440 10 6 0.000394550 0.000376669 0.000352500 11 6 0.000645811 0.000303075 0.000289358 12 1 0.000067014 -0.000003383 0.000043306 13 1 0.000018977 -0.000015258 0.000005394 14 16 -0.001073612 -0.000615856 -0.000701452 15 1 0.000074019 0.000019442 0.000044443 16 1 0.000050883 0.000032887 0.000016136 17 1 0.000043263 0.000039592 0.000030797 18 8 -0.001419005 -0.000324186 -0.000177369 19 8 -0.000195285 -0.000194928 -0.000342961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419005 RMS 0.000334143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006632467 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 4.78591 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538990 -1.191263 -0.256496 2 6 0 1.477070 -1.387458 0.549222 3 6 0 0.599126 -0.282327 0.967700 4 6 0 0.918557 1.071807 0.446063 5 6 0 2.095592 1.197992 -0.428254 6 6 0 2.857579 0.138316 -0.761423 7 1 0 -0.692633 -1.506460 2.151683 8 1 0 3.189536 -2.010665 -0.560546 9 1 0 1.224315 -2.378470 0.926519 10 6 0 -0.453754 -0.523290 1.773290 11 6 0 0.164748 2.151526 0.718941 12 1 0 2.317050 2.198807 -0.800514 13 1 0 3.724501 0.232481 -1.412875 14 16 0 -2.145747 -0.323668 -0.401159 15 1 0 0.372265 3.135536 0.322167 16 1 0 -0.727251 2.127909 1.330825 17 1 0 -1.094040 0.249893 2.173267 18 8 0 -2.064171 1.081295 -0.524579 19 8 0 -1.821422 -1.445183 -1.191308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523998 1.485874 0.000000 5 C 2.436112 2.832416 2.525756 1.471654 0.000000 6 C 1.457474 2.439586 2.875312 2.467638 1.347048 7 H 4.042532 2.699936 2.137512 3.486049 4.663082 8 H 1.089530 2.133662 3.468848 3.958818 3.392594 9 H 2.130107 1.090112 2.187778 3.496962 3.922450 10 C 3.677327 2.444015 1.347440 2.487791 3.782694 11 C 4.214587 3.778280 2.484796 1.344799 2.439968 12 H 3.440608 3.922837 3.497695 2.186289 1.090528 13 H 2.183964 3.394845 3.962339 3.468925 2.134252 14 S 4.766594 3.893544 3.067542 3.472045 4.506123 15 H 4.873473 4.661504 3.485681 2.138402 2.699457 16 H 4.919839 4.222290 2.774955 2.146355 3.453628 17 H 4.602129 3.453846 2.145568 2.776567 4.223809 18 O 5.140572 4.448390 3.343578 3.136703 4.162515 19 O 4.466714 3.729990 3.445664 4.064936 4.786609 6 7 8 9 10 6 C 0.000000 7 H 4.878061 0.000000 8 H 2.183727 4.762525 0.000000 9 H 3.442515 2.436415 2.491734 0.000000 10 C 4.222253 1.080217 4.575220 2.640953 0.000000 11 C 3.673668 4.021035 5.301911 4.656892 2.940891 12 H 2.130569 5.612723 4.305632 5.012801 4.659574 13 H 1.088490 5.936418 2.458527 4.305899 5.308545 14 S 5.037509 3.166630 5.597912 4.164405 2.762412 15 H 4.041570 5.101888 5.932924 5.612085 4.021824 16 H 4.602933 3.726076 6.003857 4.927426 2.701745 17 H 4.923429 1.801769 5.561734 3.719872 1.080630 18 O 5.016865 3.967363 6.096142 4.988968 3.232388 19 O 4.958359 3.528953 5.082059 3.825275 3.392527 11 12 13 14 15 11 C 0.000000 12 H 2.635029 0.000000 13 H 4.571565 2.494462 0.000000 14 S 3.566455 5.141879 5.982699 0.000000 15 H 1.081095 2.433118 4.761889 4.339317 0.000000 16 H 1.081953 3.716907 5.562250 3.319959 1.800455 17 H 2.704778 4.927187 6.006585 2.839495 3.728747 18 O 2.767638 4.529908 5.917625 1.412730 3.297439 19 O 4.531031 5.527959 5.798354 1.409723 5.299609 16 17 18 19 16 H 0.000000 17 H 2.090738 0.000000 18 O 2.515011 2.985089 0.000000 19 O 4.508364 3.837021 2.624223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176015 0.7321357 0.6342302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5465982382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000525 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116804982715E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061467 -0.000072866 -0.000155209 2 6 -0.000047295 0.000056882 -0.000089456 3 6 0.000246344 0.000188838 0.000121402 4 6 0.000444261 0.000170054 0.000194018 5 6 0.000512082 0.000043766 0.000258426 6 6 0.000228749 -0.000065340 0.000076114 7 1 0.000021741 0.000034018 0.000029031 8 1 -0.000030873 -0.000006499 -0.000026829 9 1 -0.000020938 0.000010996 -0.000019586 10 6 0.000345811 0.000346868 0.000293496 11 6 0.000586603 0.000276223 0.000239246 12 1 0.000062712 -0.000004694 0.000040957 13 1 0.000020036 -0.000014061 0.000008307 14 16 -0.000982508 -0.000573854 -0.000591125 15 1 0.000066913 0.000017143 0.000037372 16 1 0.000046730 0.000030678 0.000012948 17 1 0.000039772 0.000036384 0.000027302 18 8 -0.001299932 -0.000312791 -0.000134158 19 8 -0.000178742 -0.000161746 -0.000322256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299932 RMS 0.000303630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007152993 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.05180 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537739 -1.192931 -0.259500 2 6 0 1.476119 -1.386433 0.547176 3 6 0 0.603831 -0.278404 0.970124 4 6 0 0.927429 1.075503 0.449926 5 6 0 2.105995 1.199147 -0.422885 6 6 0 2.862693 0.136925 -0.759838 7 1 0 -0.687832 -1.498493 2.158279 8 1 0 3.183583 -2.014563 -0.567484 9 1 0 1.219047 -2.377384 0.921735 10 6 0 -0.446809 -0.516191 1.779149 11 6 0 0.176819 2.157043 0.723659 12 1 0 2.332663 2.200242 -0.791206 13 1 0 3.730185 0.229144 -1.410836 14 16 0 -2.153271 -0.328346 -0.405464 15 1 0 0.388722 3.141427 0.330274 16 1 0 -0.717004 2.134539 1.332895 17 1 0 -1.085168 0.258811 2.178597 18 8 0 -2.084024 1.077000 -0.526426 19 8 0 -1.824149 -1.447614 -1.196305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467456 1.472243 0.000000 4 C 2.870920 2.524212 1.486064 0.000000 5 C 2.436213 2.832487 2.525892 1.471770 0.000000 6 C 1.457549 2.439568 2.875365 2.467733 1.347013 7 H 4.042689 2.700166 2.137457 3.486114 4.663168 8 H 1.089517 2.133647 3.468949 3.959023 3.392644 9 H 2.130068 1.090121 2.187818 3.497152 3.922531 10 C 3.677172 2.443917 1.347185 2.487741 3.782611 11 C 4.214603 3.778299 2.484852 1.344646 2.440051 12 H 3.440697 3.922903 3.497832 2.186351 1.090518 13 H 2.183987 3.394806 3.962406 3.469034 2.134232 14 S 4.772253 3.898659 3.081615 3.491876 4.524918 15 H 4.873681 4.661651 3.485818 2.138355 2.699764 16 H 4.919465 4.221893 2.774617 2.146008 3.453556 17 H 4.601884 3.453774 2.145163 2.775939 4.223206 18 O 5.156019 4.460464 3.361747 3.165772 4.193077 19 O 4.468617 3.732994 3.457681 4.080120 4.800995 6 7 8 9 10 6 C 0.000000 7 H 4.878138 0.000000 8 H 2.183774 4.762769 0.000000 9 H 3.442529 2.436735 2.491749 0.000000 10 C 4.222063 1.080161 4.575101 2.640885 0.000000 11 C 3.673630 4.021032 5.301884 4.656876 2.940944 12 H 2.130538 5.612797 4.305658 5.012880 4.659528 13 H 1.088506 5.936513 2.458502 4.305889 5.308371 14 S 5.049946 3.176403 5.599249 4.163238 2.778459 15 H 4.041770 5.101905 5.933081 5.612178 4.021881 16 H 4.602633 3.725725 6.003421 4.926945 2.701577 17 H 4.922892 1.801779 5.561603 3.720032 1.080597 18 O 5.040657 3.973683 6.107956 4.994018 3.245675 19 O 4.966664 3.542180 5.078802 3.822514 3.408510 11 12 13 14 15 11 C 0.000000 12 H 2.635213 0.000000 13 H 4.571572 2.494441 0.000000 14 S 3.589066 5.163929 5.994716 0.000000 15 H 1.081049 2.433609 4.762166 4.363756 0.000000 16 H 1.081941 3.717068 5.562021 3.339245 1.800474 17 H 2.704208 4.926505 6.006041 2.857091 3.728019 18 O 2.800109 4.564965 5.941890 1.412241 3.333207 19 O 4.547932 5.545273 5.805874 1.409437 5.318510 16 17 18 19 16 H 0.000000 17 H 2.090241 0.000000 18 O 2.538544 2.997381 0.000000 19 O 4.522659 3.853303 2.624871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136398 0.7278166 0.6307324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1873791525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118269669074E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050245 -0.000062219 -0.000135801 2 6 -0.000053584 0.000053593 -0.000094860 3 6 0.000218521 0.000173441 0.000095293 4 6 0.000407643 0.000155875 0.000166873 5 6 0.000480946 0.000039000 0.000241793 6 6 0.000226775 -0.000059470 0.000088765 7 1 0.000017886 0.000031288 0.000023316 8 1 -0.000027819 -0.000004752 -0.000023374 9 1 -0.000020805 0.000011618 -0.000020504 10 6 0.000303223 0.000318926 0.000242911 11 6 0.000532123 0.000251413 0.000195435 12 1 0.000058514 -0.000005897 0.000038772 13 1 0.000020694 -0.000013042 0.000010775 14 16 -0.000899386 -0.000532418 -0.000497731 15 1 0.000060488 0.000015015 0.000031414 16 1 0.000042759 0.000028462 0.000009794 17 1 0.000036578 0.000033244 0.000023997 18 8 -0.001190045 -0.000300864 -0.000095967 19 8 -0.000164268 -0.000133212 -0.000300903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190045 RMS 0.000276188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007797109 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.31769 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536612 -1.194546 -0.262364 2 6 0 1.474955 -1.385376 0.544822 3 6 0 0.608410 -0.274435 0.972201 4 6 0 0.936360 1.079206 0.453566 5 6 0 2.116715 1.200293 -0.417363 6 6 0 2.868236 0.135560 -0.757837 7 1 0 -0.683502 -1.490512 2.164109 8 1 0 3.177774 -2.018391 -0.574149 9 1 0 1.213282 -2.376274 0.916350 10 6 0 -0.440141 -0.509037 1.784479 11 6 0 0.188819 2.162561 0.727863 12 1 0 2.348747 2.201631 -0.781632 13 1 0 3.736573 0.225839 -1.408004 14 16 0 -2.160836 -0.333135 -0.409432 15 1 0 0.405088 3.147226 0.337686 16 1 0 -0.706797 2.141304 1.334488 17 1 0 -1.076282 0.267835 2.183766 18 8 0 -2.103968 1.072544 -0.527827 19 8 0 -1.826901 -1.449837 -1.201427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467532 1.472325 0.000000 4 C 2.871117 2.524397 1.486229 0.000000 5 C 2.436307 2.832550 2.526003 1.471875 0.000000 6 C 1.457618 2.439549 2.875402 2.467815 1.346983 7 H 4.042833 2.700385 2.137411 3.486167 4.663222 8 H 1.089504 2.133635 3.469036 3.959197 3.392692 9 H 2.130035 1.090130 2.187856 3.497313 3.922603 10 C 3.677030 2.443831 1.346957 2.487690 3.782516 11 C 4.214599 3.778295 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497943 2.186411 1.090508 13 H 2.184008 3.394770 3.962455 3.469132 2.134215 14 S 4.778041 3.903432 3.095332 3.511709 4.544107 15 H 4.873852 4.661760 3.485931 2.138313 2.700058 16 H 4.919099 4.221503 2.774314 2.145702 3.453506 17 H 4.601642 3.453701 2.144792 2.775363 4.222627 18 O 5.171571 4.472207 3.379561 3.194804 4.224060 19 O 4.470712 3.735746 3.469434 4.095202 4.815606 6 7 8 9 10 6 C 0.000000 7 H 4.878188 0.000000 8 H 2.183818 4.762999 0.000000 9 H 3.442540 2.437061 2.491765 0.000000 10 C 4.221876 1.080109 4.574995 2.640839 0.000000 11 C 3.673596 4.021031 5.301834 4.656831 2.940998 12 H 2.130512 5.612829 4.305685 5.012947 4.659458 13 H 1.088521 5.936574 2.458483 4.305880 5.308195 14 S 5.062867 3.185146 5.600711 4.161344 2.793739 15 H 4.041955 5.101908 5.933197 5.612226 4.021925 16 H 4.602357 3.725441 6.002987 4.926465 2.701464 17 H 4.922372 1.801790 5.561467 3.720183 1.080572 18 O 5.064944 3.979134 6.119871 4.998414 3.258294 19 O 4.975397 3.554694 5.075776 3.819160 3.424010 11 12 13 14 15 11 C 0.000000 12 H 2.635411 0.000000 13 H 4.571584 2.494425 0.000000 14 S 3.611485 5.186513 6.007415 0.000000 15 H 1.081006 2.434099 4.762429 4.388060 0.000000 16 H 1.081930 3.717251 5.561817 3.358324 1.800494 17 H 2.703724 4.925848 6.005510 2.874387 3.727380 18 O 2.832273 4.600644 5.966870 1.411803 3.368795 19 O 4.564506 5.562867 5.814019 1.409181 5.337007 16 17 18 19 16 H 0.000000 17 H 2.089900 0.000000 18 O 2.561748 3.009391 0.000000 19 O 4.536716 3.869542 2.625435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101053 0.7235262 0.6271975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8355695269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119603924409E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040053 -0.000052522 -0.000118647 2 6 -0.000057715 0.000050501 -0.000098592 3 6 0.000193670 0.000158889 0.000072760 4 6 0.000373603 0.000142542 0.000142685 5 6 0.000451090 0.000034733 0.000226598 6 6 0.000223407 -0.000054484 0.000098788 7 1 0.000014669 0.000028821 0.000018510 8 1 -0.000024963 -0.000003187 -0.000020349 9 1 -0.000020362 0.000012332 -0.000021184 10 6 0.000266026 0.000292700 0.000199644 11 6 0.000481596 0.000228341 0.000156747 12 1 0.000054457 -0.000007016 0.000036800 13 1 0.000020966 -0.000012177 0.000012844 14 16 -0.000823757 -0.000491935 -0.000418719 15 1 0.000054607 0.000013042 0.000026328 16 1 0.000038953 0.000026251 0.000006665 17 1 0.000033654 0.000030195 0.000020917 18 8 -0.001088214 -0.000288496 -0.000062337 19 8 -0.000151636 -0.000108530 -0.000279458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088214 RMS 0.000251424 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008581166 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.58359 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535620 -1.196103 -0.265089 2 6 0 1.473595 -1.384289 0.542164 3 6 0 0.612862 -0.270433 0.973929 4 6 0 0.945332 1.082908 0.456976 5 6 0 2.127745 1.201429 -0.411676 6 6 0 2.874207 0.134224 -0.755417 7 1 0 -0.679612 -1.482532 2.169206 8 1 0 3.172130 -2.022141 -0.580544 9 1 0 1.207051 -2.375136 0.910372 10 6 0 -0.433739 -0.501846 1.789293 11 6 0 0.200710 2.168062 0.731524 12 1 0 2.365290 2.202974 -0.771771 13 1 0 3.743662 0.222570 -1.404378 14 16 0 -2.168442 -0.338017 -0.413080 15 1 0 0.421333 3.152925 0.344405 16 1 0 -0.696716 2.148158 1.335499 17 1 0 -1.067402 0.276936 2.188745 18 8 0 -2.123968 1.067940 -0.528760 19 8 0 -1.829688 -1.451856 -1.206650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467596 1.472398 0.000000 4 C 2.871286 2.524555 1.486374 0.000000 5 C 2.436393 2.832607 2.526093 1.471972 0.000000 6 C 1.457680 2.439531 2.875424 2.467885 1.346956 7 H 4.042963 2.700595 2.137373 3.486210 4.663245 8 H 1.089493 2.133624 3.469109 3.959344 3.392737 9 H 2.130006 1.090138 2.187893 3.497447 3.922666 10 C 3.676897 2.443758 1.346753 2.487639 3.782408 11 C 4.214575 3.778265 2.484931 1.344395 2.440234 12 H 3.440852 3.923009 3.498029 2.186469 1.090499 13 H 2.184028 3.394735 3.962487 3.469218 2.134201 14 S 4.783975 3.907891 3.108700 3.531517 4.563674 15 H 4.873986 4.661831 3.486023 2.138275 2.700340 16 H 4.918736 4.221114 2.774042 2.145433 3.453475 17 H 4.601403 3.453630 2.144453 2.774835 4.222065 18 O 5.187213 4.483610 3.396992 3.223740 4.255418 19 O 4.473015 3.738261 3.480910 4.110159 4.830443 6 7 8 9 10 6 C 0.000000 7 H 4.878211 0.000000 8 H 2.183860 4.763215 0.000000 9 H 3.442550 2.437396 2.491781 0.000000 10 C 4.221686 1.080062 4.574900 2.640816 0.000000 11 C 3.673564 4.021037 5.301759 4.656754 2.941056 12 H 2.130491 5.612818 4.305711 5.013004 4.659363 13 H 1.088535 5.936601 2.458470 4.305873 5.308012 14 S 5.076270 3.192919 5.602324 4.158766 2.808288 15 H 4.042123 5.101905 5.933272 5.612230 4.021964 16 H 4.602103 3.725221 6.002548 4.925977 2.701408 17 H 4.921863 1.801802 5.561326 3.720331 1.080552 18 O 5.089690 3.983729 6.131879 5.002156 3.270241 19 O 4.984565 3.566514 5.073009 3.815234 3.439021 11 12 13 14 15 11 C 0.000000 12 H 2.635625 0.000000 13 H 4.571600 2.494414 0.000000 14 S 3.633653 5.209608 6.020790 0.000000 15 H 1.080967 2.434590 4.762678 4.412187 0.000000 16 H 1.081922 3.717455 5.561634 3.377066 1.800515 17 H 2.703324 4.925205 6.004983 2.891358 3.726826 18 O 2.864037 4.636894 5.992532 1.411409 3.404134 19 O 4.580702 5.580747 5.822802 1.408951 5.355079 16 17 18 19 16 H 0.000000 17 H 2.089715 0.000000 18 O 2.584450 3.021069 0.000000 19 O 4.550412 3.885680 2.625930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070014 0.7192659 0.6236307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4914627223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120820062453E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030910 -0.000043704 -0.000103578 2 6 -0.000059898 0.000047580 -0.000100866 3 6 0.000171628 0.000145174 0.000053514 4 6 0.000342029 0.000129993 0.000121160 5 6 0.000422605 0.000030922 0.000212882 6 6 0.000218811 -0.000050213 0.000106546 7 1 0.000012000 0.000026577 0.000014479 8 1 -0.000022325 -0.000001775 -0.000017721 9 1 -0.000019644 0.000013111 -0.000021656 10 6 0.000233578 0.000268062 0.000162748 11 6 0.000434435 0.000206773 0.000122236 12 1 0.000050549 -0.000008088 0.000035061 13 1 0.000020894 -0.000011445 0.000014578 14 16 -0.000755026 -0.000452745 -0.000351820 15 1 0.000049167 0.000011211 0.000021929 16 1 0.000035323 0.000024063 0.000003566 17 1 0.000030974 0.000027257 0.000018080 18 8 -0.000993537 -0.000275742 -0.000032808 19 8 -0.000140651 -0.000087010 -0.000258330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993537 RMS 0.000228998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009531023 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 5.84948 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534776 -1.197601 -0.267679 2 6 0 1.472058 -1.383170 0.539208 3 6 0 0.617188 -0.266408 0.975310 4 6 0 0.954327 1.086597 0.460147 5 6 0 2.139081 1.202555 -0.405808 6 6 0 2.880605 0.132917 -0.752573 7 1 0 -0.676129 -1.474567 2.173606 8 1 0 3.166672 -2.025802 -0.586681 9 1 0 1.200387 -2.373967 0.903812 10 6 0 -0.427587 -0.494637 1.793605 11 6 0 0.212447 2.173522 0.734601 12 1 0 2.382285 2.204272 -0.761588 13 1 0 3.751449 0.219340 -1.399953 14 16 0 -2.176094 -0.342972 -0.416425 15 1 0 0.437415 3.158510 0.350415 16 1 0 -0.686855 2.155049 1.335815 17 1 0 -1.058543 0.286086 2.193513 18 8 0 -2.143983 1.063202 -0.529201 19 8 0 -1.832520 -1.453670 -1.211955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467648 1.472463 0.000000 4 C 2.871430 2.524687 1.486499 0.000000 5 C 2.436473 2.832658 2.526163 1.472061 0.000000 6 C 1.457737 2.439513 2.875431 2.467943 1.346934 7 H 4.043079 2.700799 2.137341 3.486243 4.663235 8 H 1.089482 2.133616 3.469172 3.959462 3.392779 9 H 2.129981 1.090146 2.187930 3.497554 3.922723 10 C 3.676771 2.443697 1.346570 2.487589 3.782283 11 C 4.214528 3.778208 2.484958 1.344291 2.440334 12 H 3.440921 3.923051 3.498092 2.186526 1.090489 13 H 2.184046 3.394703 3.962502 3.469293 2.134190 14 S 4.790074 3.912066 3.121732 3.551279 4.583612 15 H 4.874081 4.661865 3.486097 2.138238 2.700611 16 H 4.918370 4.220721 2.773796 2.145196 3.453464 17 H 4.601167 3.453561 2.144141 2.774351 4.221514 18 O 5.202923 4.494662 3.414012 3.252519 4.287106 19 O 4.475545 3.740559 3.492104 4.124973 4.845515 6 7 8 9 10 6 C 0.000000 7 H 4.878205 0.000000 8 H 2.183900 4.763419 0.000000 9 H 3.442559 2.437747 2.491799 0.000000 10 C 4.221491 1.080017 4.574814 2.640817 0.000000 11 C 3.673531 4.021051 5.301656 4.656641 2.941123 12 H 2.130473 5.612764 4.305738 5.013054 4.659239 13 H 1.088548 5.936589 2.458462 4.305866 5.307817 14 S 5.090155 3.199791 5.604110 4.155549 2.822146 15 H 4.042274 5.101902 5.933303 5.612189 4.022003 16 H 4.601865 3.725067 6.002098 4.925474 2.701412 17 H 4.921359 1.801815 5.561182 3.720481 1.080537 18 O 5.114862 3.987485 6.143965 5.005244 3.281510 19 O 4.994181 3.577667 5.070525 3.810767 3.453545 11 12 13 14 15 11 C 0.000000 12 H 2.635854 0.000000 13 H 4.571618 2.494409 0.000000 14 S 3.655507 5.233203 6.034840 0.000000 15 H 1.080930 2.435086 4.762912 4.436084 0.000000 16 H 1.081917 3.717681 5.561470 3.395333 1.800536 17 H 2.703008 4.924567 6.004455 2.907990 3.726354 18 O 2.895300 4.673665 6.018839 1.411055 3.439135 19 O 4.596465 5.598924 5.832239 1.408745 5.372690 16 17 18 19 16 H 0.000000 17 H 2.089694 0.000000 18 O 2.606460 3.032369 0.000000 19 O 4.563610 3.901666 2.626368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043325 0.7150366 0.6200365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1553243872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121928876554E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-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 -0.000022745 -0.000035653 -0.000090374 2 6 -0.000060407 0.000044795 -0.000101951 3 6 0.000152143 0.000132228 0.000037179 4 6 0.000312754 0.000118188 0.000101986 5 6 0.000395494 0.000027532 0.000200579 6 6 0.000213240 -0.000046558 0.000112452 7 1 0.000009802 0.000024521 0.000011111 8 1 -0.000019904 -0.000000492 -0.000015448 9 1 -0.000018695 0.000013938 -0.000021954 10 6 0.000205337 0.000244910 0.000131405 11 6 0.000390215 0.000186526 0.000091149 12 1 0.000046790 -0.000009136 0.000033560 13 1 0.000020522 -0.000010825 0.000016046 14 16 -0.000692592 -0.000415084 -0.000295036 15 1 0.000044090 0.000009511 0.000018076 16 1 0.000031892 0.000021912 0.000000503 17 1 0.000028522 0.000024446 0.000015495 18 8 -0.000905318 -0.000262651 -0.000006928 19 8 -0.000131139 -0.000068108 -0.000237849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905318 RMS 0.000208627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010672525 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.11537 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534091 -1.199037 -0.270138 2 6 0 1.470366 -1.382023 0.535956 3 6 0 0.621390 -0.262375 0.976349 4 6 0 0.963329 1.090264 0.463072 5 6 0 2.150723 1.203669 -0.399738 6 6 0 2.887433 0.131642 -0.749300 7 1 0 -0.673015 -1.466633 2.177344 8 1 0 3.161416 -2.029367 -0.592574 9 1 0 1.193327 -2.372762 0.896675 10 6 0 -0.421669 -0.487430 1.797433 11 6 0 0.223975 2.178916 0.737045 12 1 0 2.399732 2.205529 -0.751042 13 1 0 3.759935 0.216154 -1.394717 14 16 0 -2.183798 -0.347983 -0.419479 15 1 0 0.453281 3.163963 0.355683 16 1 0 -0.677318 2.161924 1.335309 17 1 0 -1.049717 0.295254 2.198053 18 8 0 -2.163970 1.058346 -0.529123 19 8 0 -1.835413 -1.455276 -1.217328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467689 1.472520 0.000000 4 C 2.871548 2.524797 1.486609 0.000000 5 C 2.436548 2.832704 2.526215 1.472144 0.000000 6 C 1.457791 2.439497 2.875424 2.467991 1.346914 7 H 4.043180 2.700999 2.137314 3.486269 4.663192 8 H 1.089472 2.133609 3.469224 3.959554 3.392817 9 H 2.129961 1.090153 2.187966 3.497636 3.922774 10 C 3.676650 2.443648 1.346403 2.487540 3.782140 11 C 4.214454 3.778122 2.484976 1.344198 2.440438 12 H 3.440987 3.923087 3.498132 2.186583 1.090478 13 H 2.184064 3.394672 3.962500 3.469359 2.134182 14 S 4.796360 3.915993 3.134445 3.570973 4.603920 15 H 4.874135 4.661861 3.486156 2.138203 2.700874 16 H 4.917994 4.220316 2.773575 2.144988 3.453470 17 H 4.600930 3.453497 2.143854 2.773906 4.220966 18 O 5.218681 4.505351 3.430595 3.281077 4.319078 19 O 4.478325 3.742665 3.503015 4.139622 4.860835 6 7 8 9 10 6 C 0.000000 7 H 4.878168 0.000000 8 H 2.183939 4.763610 0.000000 9 H 3.442567 2.438118 2.491819 0.000000 10 C 4.221286 1.079975 4.574736 2.640844 0.000000 11 C 3.673494 4.021079 5.301518 4.656490 2.941204 12 H 2.130460 5.612664 4.305765 5.013097 4.659084 13 H 1.088561 5.936534 2.458459 4.305862 5.307605 14 S 5.104528 3.205827 5.606097 4.151742 2.835356 15 H 4.042407 5.101903 5.933285 5.612101 4.022046 16 H 4.601640 3.724979 6.001627 4.924946 2.701480 17 H 4.920855 1.801826 5.561035 3.720637 1.080525 18 O 5.140421 3.990417 6.156114 5.007679 3.292097 19 O 5.004261 3.588189 5.068353 3.805793 3.467591 11 12 13 14 15 11 C 0.000000 12 H 2.636102 0.000000 13 H 4.571636 2.494410 0.000000 14 S 3.676973 5.257291 6.049570 0.000000 15 H 1.080896 2.435592 4.763133 4.459689 0.000000 16 H 1.081914 3.717929 5.561319 3.412974 1.800556 17 H 2.702780 4.923923 6.003916 2.924271 3.725966 18 O 2.925943 4.710908 6.045758 1.410735 3.473688 19 O 4.611724 5.617417 5.842351 1.408557 5.389791 16 17 18 19 16 H 0.000000 17 H 2.089849 0.000000 18 O 2.627570 3.043248 0.000000 19 O 4.576164 3.917461 2.626760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021046 0.7108381 0.6164198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8274201517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122939945182E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015445 -0.000028281 -0.000078781 2 6 -0.000059523 0.000042105 -0.000102129 3 6 0.000134940 0.000119997 0.000023355 4 6 0.000285599 0.000107114 0.000084811 5 6 0.000369712 0.000024531 0.000189613 6 6 0.000206973 -0.000043420 0.000116909 7 1 0.000008010 0.000022628 0.000008310 8 1 -0.000017677 0.000000682 -0.000013478 9 1 -0.000017560 0.000014803 -0.000022123 10 6 0.000180831 0.000223148 0.000104893 11 6 0.000348643 0.000167454 0.000062909 12 1 0.000043162 -0.000010188 0.000032285 13 1 0.000019893 -0.000010311 0.000017313 14 16 -0.000635865 -0.000379130 -0.000246668 15 1 0.000039332 0.000007942 0.000014667 16 1 0.000028691 0.000019807 -0.000002532 17 1 0.000026287 0.000021772 0.000013166 18 8 -0.000823058 -0.000249282 0.000015718 19 8 -0.000122944 -0.000051371 -0.000218238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823058 RMS 0.000190084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012037902 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.38126 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533581 -1.200408 -0.272469 2 6 0 1.468538 -1.380848 0.532410 3 6 0 0.625474 -0.258346 0.977047 4 6 0 0.972315 1.093895 0.465739 5 6 0 2.162670 1.204773 -0.393443 6 6 0 2.894695 0.130403 -0.745583 7 1 0 -0.670231 -1.458747 2.180459 8 1 0 3.156386 -2.032825 -0.598237 9 1 0 1.185904 -2.371522 0.888963 10 6 0 -0.415964 -0.480247 1.800795 11 6 0 0.235235 2.184216 0.738793 12 1 0 2.417632 2.206748 -0.740084 13 1 0 3.769128 0.213022 -1.388647 14 16 0 -2.191560 -0.353031 -0.422252 15 1 0 0.468866 3.169264 0.360159 16 1 0 -0.668213 2.168728 1.333838 17 1 0 -1.040928 0.304409 2.202357 18 8 0 -2.183884 1.053387 -0.528498 19 8 0 -1.838383 -1.456666 -1.222756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467720 1.472572 0.000000 4 C 2.871642 2.524883 1.486705 0.000000 5 C 2.436617 2.832747 2.526248 1.472220 0.000000 6 C 1.457841 2.439482 2.875403 2.468027 1.346898 7 H 4.043266 2.701197 2.137291 3.486288 4.663114 8 H 1.089463 2.133604 3.469266 3.959619 3.392853 9 H 2.129945 1.090159 2.188002 3.497693 3.922821 10 C 3.676530 2.443611 1.346252 2.487492 3.781974 11 C 4.214347 3.778004 2.484987 1.344115 2.440547 12 H 3.441049 3.923119 3.498151 2.186639 1.090468 13 H 2.184082 3.394642 3.962481 3.469416 2.134176 14 S 4.802857 3.919707 3.146853 3.590574 4.624597 15 H 4.874146 4.661817 3.486200 2.138169 2.701132 16 H 4.917599 4.219891 2.773376 2.144806 3.453492 17 H 4.600691 3.453438 2.143590 2.773496 4.220412 18 O 5.234464 4.515663 3.446709 3.309341 4.351286 19 O 4.481381 3.744607 3.513645 4.154082 4.876417 6 7 8 9 10 6 C 0.000000 7 H 4.878095 0.000000 8 H 2.183976 4.763791 0.000000 9 H 3.442577 2.438516 2.491842 0.000000 10 C 4.221066 1.079935 4.574662 2.640898 0.000000 11 C 3.673451 4.021125 5.301340 4.656294 2.941304 12 H 2.130452 5.612515 4.305793 5.013133 4.658892 13 H 1.088573 5.936433 2.458461 4.305859 5.307369 14 S 5.119398 3.211099 5.608315 4.147391 2.847957 15 H 4.042522 5.101914 5.933213 5.611960 4.022100 16 H 4.601420 3.724962 6.001126 4.924382 2.701619 17 H 4.920341 1.801837 5.560884 3.720806 1.080517 18 O 5.166332 3.992545 6.168310 5.009458 3.301996 19 O 5.014829 3.598119 5.066527 3.800346 3.481168 11 12 13 14 15 11 C 0.000000 12 H 2.636369 0.000000 13 H 4.571652 2.494417 0.000000 14 S 3.697969 5.281868 6.064992 0.000000 15 H 1.080864 2.436116 4.763341 4.482923 0.000000 16 H 1.081913 3.718203 5.561178 3.429825 1.800576 17 H 2.702644 4.923260 6.003358 2.940196 3.725664 18 O 2.955831 4.748574 6.073255 1.410446 3.507667 19 O 4.626401 5.636243 5.853166 1.408386 5.406316 16 17 18 19 16 H 0.000000 17 H 2.090198 0.000000 18 O 2.647553 3.053668 0.000000 19 O 4.587914 3.933030 2.627115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003271 0.7066705 0.6127854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5080482110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123861917512E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008878 -0.000021492 -0.000068554 2 6 -0.000057505 0.000039472 -0.000101669 3 6 0.000119757 0.000108433 0.000011685 4 6 0.000260383 0.000096793 0.000069333 5 6 0.000345192 0.000021908 0.000179890 6 6 0.000200283 -0.000040756 0.000120276 7 1 0.000006573 0.000020875 0.000006004 8 1 -0.000015629 0.000001754 -0.000011776 9 1 -0.000016276 0.000015702 -0.000022209 10 6 0.000159636 0.000202711 0.000082548 11 6 0.000309521 0.000149408 0.000037052 12 1 0.000039653 -0.000011256 0.000031225 13 1 0.000019047 -0.000009891 0.000018452 14 16 -0.000584293 -0.000345044 -0.000205313 15 1 0.000034858 0.000006498 0.000011622 16 1 0.000025777 0.000017757 -0.000005536 17 1 0.000024257 0.000019240 0.000011084 18 8 -0.000746410 -0.000235684 0.000035519 19 8 -0.000115946 -0.000036426 -0.000199631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746410 RMS 0.000173196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013660788 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 6.64715 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533263 -1.201711 -0.274674 2 6 0 1.466597 -1.379651 0.528566 3 6 0 0.629444 -0.254339 0.977403 4 6 0 0.981264 1.097476 0.468131 5 6 0 2.174922 1.205865 -0.386896 6 6 0 2.902401 0.129206 -0.741402 7 1 0 -0.667730 -1.450932 2.182989 8 1 0 3.151605 -2.036166 -0.603680 9 1 0 1.178152 -2.370250 0.880665 10 6 0 -0.410451 -0.473112 1.803709 11 6 0 0.246157 2.189389 0.739770 12 1 0 2.435982 2.207932 -0.728664 13 1 0 3.779044 0.209955 -1.381708 14 16 0 -2.199386 -0.358097 -0.424751 15 1 0 0.484093 3.174386 0.363777 16 1 0 -0.659658 2.175399 1.331249 17 1 0 -1.032176 0.313517 2.206421 18 8 0 -2.203673 1.048348 -0.527294 19 8 0 -1.841448 -1.457830 -1.228229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467739 1.472619 0.000000 4 C 2.871710 2.524947 1.486788 0.000000 5 C 2.436683 2.832788 2.526265 1.472291 0.000000 6 C 1.457888 2.439468 2.875367 2.468053 1.346883 7 H 4.043337 2.701397 2.137271 3.486301 4.662997 8 H 1.089453 2.133600 3.469299 3.959656 3.392885 9 H 2.129933 1.090165 2.188040 3.497723 3.922863 10 C 3.676409 2.443585 1.346114 2.487445 3.781781 11 C 4.214203 3.777848 2.484993 1.344041 2.440662 12 H 3.441109 3.923148 3.498146 2.186695 1.090457 13 H 2.184100 3.394615 3.962443 3.469463 2.134173 14 S 4.809592 3.923241 3.158968 3.610051 4.645642 15 H 4.874109 4.661730 3.486233 2.138136 2.701386 16 H 4.917174 4.219436 2.773196 2.144648 3.453529 17 H 4.600446 3.453387 2.143345 2.773118 4.219841 18 O 5.250252 4.525583 3.462319 3.337230 4.383677 19 O 4.484748 3.746412 3.523991 4.168325 4.892274 6 7 8 9 10 6 C 0.000000 7 H 4.877984 0.000000 8 H 2.184012 4.763963 0.000000 9 H 3.442588 2.438949 2.491869 0.000000 10 C 4.220825 1.079897 4.574594 2.640985 0.000000 11 C 3.673399 4.021195 5.301114 4.656047 2.941431 12 H 2.130448 5.612311 4.305822 5.013165 4.658657 13 H 1.088584 5.936278 2.458468 4.305859 5.307102 14 S 5.134781 3.215675 5.610797 4.142540 2.859991 15 H 4.042617 5.101940 5.933081 5.611763 4.022171 16 H 4.601201 3.725024 6.000580 4.923768 2.701839 17 H 4.919810 1.801846 5.560729 3.720993 1.080511 18 O 5.192558 3.993889 6.180539 5.010579 3.311202 19 O 5.025912 3.607502 5.065088 3.794461 3.494291 11 12 13 14 15 11 C 0.000000 12 H 2.636660 0.000000 13 H 4.571665 2.494433 0.000000 14 S 3.718397 5.306930 6.081125 0.000000 15 H 1.080834 2.436664 4.763535 4.505694 0.000000 16 H 1.081916 3.718506 5.561041 3.445708 1.800595 17 H 2.702610 4.922566 6.002769 2.955759 3.725451 18 O 2.984810 4.786605 6.101297 1.410184 3.540922 19 O 4.640401 5.655421 5.864725 1.408230 5.422182 16 17 18 19 16 H 0.000000 17 H 2.090766 0.000000 18 O 2.666160 3.063589 0.000000 19 O 4.598686 3.948343 2.627441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990128 0.7025340 0.6091384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1975762062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000534 0.000280 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124702761339E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002924 -0.000015212 -0.000059463 2 6 -0.000054575 0.000036864 -0.000100817 3 6 0.000106340 0.000097491 0.000001821 4 6 0.000236958 0.000087286 0.000055284 5 6 0.000321871 0.000019662 0.000171348 6 6 0.000193405 -0.000038536 0.000122851 7 1 0.000005434 0.000019237 0.000004116 8 1 -0.000013726 0.000002739 -0.000010296 9 1 -0.000014876 0.000016637 -0.000022252 10 6 0.000141388 0.000183543 0.000063805 11 6 0.000272744 0.000132254 0.000013223 12 1 0.000036243 -0.000012353 0.000030372 13 1 0.000018008 -0.000009563 0.000019523 14 16 -0.000537397 -0.000312935 -0.000169788 15 1 0.000030642 0.000005175 0.000008877 16 1 0.000023207 0.000015760 -0.000008530 17 1 0.000022427 0.000016857 0.000009239 18 8 -0.000675140 -0.000221906 0.000052823 19 8 -0.000110029 -0.000022998 -0.000182135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675140 RMS 0.000157832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015592117 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 6.91303 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533160 -1.202940 -0.276750 2 6 0 1.464563 -1.378438 0.524420 3 6 0 0.633300 -0.250373 0.977414 4 6 0 0.990146 1.100989 0.470229 5 6 0 2.187477 1.206946 -0.380069 6 6 0 2.910565 0.128058 -0.736731 7 1 0 -0.665464 -1.443213 2.184971 8 1 0 3.147110 -2.039376 -0.608911 9 1 0 1.170106 -2.368949 0.871768 10 6 0 -0.405107 -0.466055 1.806192 11 6 0 0.256660 2.194399 0.739889 12 1 0 2.454778 2.209085 -0.716726 13 1 0 3.789705 0.206969 -1.373851 14 16 0 -2.207283 -0.363159 -0.426977 15 1 0 0.498869 3.179297 0.366455 16 1 0 -0.651778 2.181873 1.327376 17 1 0 -1.023459 0.322538 2.210245 18 8 0 -2.223279 1.043252 -0.525476 19 8 0 -1.844630 -1.458752 -1.233738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467748 1.472662 0.000000 4 C 2.871752 2.524989 1.486861 0.000000 5 C 2.436744 2.832828 2.526263 1.472357 0.000000 6 C 1.457934 2.439457 2.875315 2.468067 1.346871 7 H 4.043390 2.701600 2.137253 3.486309 4.662837 8 H 1.089444 2.133598 3.469322 3.959662 3.392914 9 H 2.129927 1.090169 2.188078 3.497727 3.922903 10 C 3.676284 2.443573 1.345987 2.487399 3.781555 11 C 4.214015 3.777648 2.484993 1.343973 2.440783 12 H 3.441168 3.923174 3.498117 2.186752 1.090445 13 H 2.184119 3.394588 3.962385 3.469500 2.134172 14 S 4.816597 3.926627 3.170796 3.629360 4.667049 15 H 4.874018 4.661595 3.486256 2.138103 2.701641 16 H 4.916707 4.218940 2.773035 2.144511 3.453581 17 H 4.600192 3.453344 2.143117 2.772769 4.219244 18 O 5.266019 4.535091 3.477383 3.364649 4.416187 19 O 4.488464 3.748110 3.534050 4.182311 4.908419 6 7 8 9 10 6 C 0.000000 7 H 4.877829 0.000000 8 H 2.184047 4.764127 0.000000 9 H 3.442602 2.439428 2.491901 0.000000 10 C 4.220557 1.079860 4.574528 2.641108 0.000000 11 C 3.673334 4.021294 5.300831 4.655741 2.941590 12 H 2.130450 5.612044 4.305853 5.013192 4.658372 13 H 1.088594 5.936063 2.458480 4.305863 5.306795 14 S 5.150690 3.219626 5.613584 4.137232 2.871492 15 H 4.042691 5.101988 5.932879 5.611500 4.022264 16 H 4.600976 3.725172 5.999974 4.923091 2.702153 17 H 4.919251 1.801854 5.560568 3.721203 1.080508 18 O 5.219058 3.994474 6.192789 5.011035 3.319703 19 O 5.037544 3.616385 5.064089 3.788171 3.506971 11 12 13 14 15 11 C 0.000000 12 H 2.636980 0.000000 13 H 4.571671 2.494457 0.000000 14 S 3.738141 5.332467 6.097990 0.000000 15 H 1.080806 2.437246 4.763717 4.527890 0.000000 16 H 1.081923 3.718841 5.560903 3.460425 1.800615 17 H 2.702687 4.921824 6.002137 2.970952 3.725335 18 O 3.012705 4.824931 6.129852 1.409947 3.573279 19 O 4.653615 5.674965 5.877072 1.408085 5.437288 16 17 18 19 16 H 0.000000 17 H 2.091586 0.000000 18 O 2.683120 3.072973 0.000000 19 O 4.608291 3.963374 2.627743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981786 0.6984299 0.6054851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8964777528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469965978E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002499 -0.000009373 -0.000051314 2 6 -0.000050895 0.000034263 -0.000099776 3 6 0.000094483 0.000087153 -0.000006521 4 6 0.000215200 0.000078691 0.000042449 5 6 0.000299659 0.000017806 0.000163922 6 6 0.000186576 -0.000036750 0.000124914 7 1 0.000004551 0.000017697 0.000002590 8 1 -0.000011950 0.000003628 -0.000009013 9 1 -0.000013384 0.000017612 -0.000022289 10 6 0.000125748 0.000165601 0.000048138 11 6 0.000238247 0.000115838 -0.000008872 12 1 0.000032916 -0.000013485 0.000029713 13 1 0.000016786 -0.000009326 0.000020583 14 16 -0.000494768 -0.000282882 -0.000139154 15 1 0.000026677 0.000003974 0.000006385 16 1 0.000021050 0.000013809 -0.000011534 17 1 0.000020781 0.000014623 0.000007609 18 8 -0.000609074 -0.000208048 0.000067951 19 8 -0.000105102 -0.000010830 -0.000165781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609074 RMS 0.000143901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017895527 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 7.17891 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533299 -1.204091 -0.278692 2 6 0 1.462462 -1.377218 0.519964 3 6 0 0.637046 -0.246471 0.977075 4 6 0 0.998926 1.104414 0.472004 5 6 0 2.200326 1.208014 -0.372937 6 6 0 2.919198 0.126968 -0.731537 7 1 0 -0.663384 -1.435625 2.186443 8 1 0 3.142939 -2.042437 -0.613928 9 1 0 1.161800 -2.367630 0.862251 10 6 0 -0.399911 -0.459110 1.808261 11 6 0 0.266657 2.199203 0.739053 12 1 0 2.474003 2.210210 -0.704217 13 1 0 3.801136 0.204082 -1.365016 14 16 0 -2.215251 -0.368194 -0.428927 15 1 0 0.513087 3.183959 0.368096 16 1 0 -0.644708 2.188077 1.322039 17 1 0 -1.014774 0.331427 2.213831 18 8 0 -2.242637 1.038127 -0.523006 19 8 0 -1.847949 -1.459412 -1.239272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467744 1.472701 0.000000 4 C 2.871766 2.525007 1.486924 0.000000 5 C 2.436802 2.832867 2.526243 1.472420 0.000000 6 C 1.457979 2.439449 2.875245 2.468068 1.346861 7 H 4.043425 2.701812 2.137236 3.486312 4.662627 8 H 1.089436 2.133597 3.469335 3.959636 3.392939 9 H 2.129926 1.090172 2.188119 3.497700 3.922939 10 C 3.676151 2.443576 1.345869 2.487354 3.781290 11 C 4.213773 3.777398 2.484988 1.343911 2.440912 12 H 3.441227 3.923197 3.498062 2.186810 1.090433 13 H 2.184139 3.394563 3.962304 3.469528 2.134173 14 S 4.823901 3.929898 3.182335 3.648450 4.688804 15 H 4.873867 4.661407 3.486270 2.138071 2.701900 16 H 4.916185 4.218390 2.772890 2.144393 3.453648 17 H 4.599925 3.453310 2.142905 2.772446 4.218606 18 O 5.281742 4.544165 3.491849 3.391485 4.448742 19 O 4.492576 3.749731 3.543814 4.195994 4.924858 6 7 8 9 10 6 C 0.000000 7 H 4.877623 0.000000 8 H 2.184081 4.764284 0.000000 9 H 3.442619 2.439962 2.491941 0.000000 10 C 4.220254 1.079826 4.574463 2.641273 0.000000 11 C 3.673251 4.021429 5.300479 4.655365 2.941792 12 H 2.130457 5.611705 4.305885 5.013215 4.658025 13 H 1.088603 5.935777 2.458497 4.305870 5.306440 14 S 5.167140 3.223021 5.616718 4.131508 2.882488 15 H 4.042742 5.102062 5.932598 5.611164 4.022387 16 H 4.600737 3.725421 5.999292 4.922331 2.702579 17 H 4.918652 1.801859 5.560399 3.721444 1.080505 18 O 5.245784 3.994322 6.205045 5.010819 3.327486 19 O 5.049761 3.624815 5.063590 3.781514 3.519215 11 12 13 14 15 11 C 0.000000 12 H 2.637334 0.000000 13 H 4.571669 2.494491 0.000000 14 S 3.757070 5.358457 6.115610 0.000000 15 H 1.080779 2.437875 4.763886 4.549382 0.000000 16 H 1.081935 3.719216 5.560758 3.473760 1.800634 17 H 2.702891 4.921016 6.001446 2.985764 3.725325 18 O 3.039317 4.863467 6.158880 1.409731 3.604536 19 O 4.665918 5.694882 5.890262 1.407951 5.451515 16 17 18 19 16 H 0.000000 17 H 2.092699 0.000000 18 O 2.698139 3.081777 0.000000 19 O 4.616522 3.978090 2.628025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978453 0.6943607 0.6018329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6053717277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126170699267E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007465 -0.000003928 -0.000043931 2 6 -0.000046595 0.000031649 -0.000098731 3 6 0.000083992 0.000077413 -0.000013595 4 6 0.000194980 0.000071141 0.000030653 5 6 0.000278500 0.000016359 0.000157602 6 6 0.000179954 -0.000035384 0.000126645 7 1 0.000003882 0.000016238 0.000001372 8 1 -0.000010277 0.000004424 -0.000007891 9 1 -0.000011811 0.000018629 -0.000022341 10 6 0.000112408 0.000148854 0.000035087 11 6 0.000206040 0.000099988 -0.000029472 12 1 0.000029658 -0.000014650 0.000029242 13 1 0.000015382 -0.000009181 0.000021685 14 16 -0.000456066 -0.000254954 -0.000112613 15 1 0.000022955 0.000002888 0.000004106 16 1 0.000019383 0.000011890 -0.000014581 17 1 0.000019309 0.000012543 0.000006177 18 8 -0.000548080 -0.000194165 0.000081193 19 8 -0.000101078 0.000000244 -0.000150608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548080 RMS 0.000131334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020647622 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 7.44477 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533710 -1.205156 -0.280492 2 6 0 1.460318 -1.376000 0.515190 3 6 0 0.640678 -0.242661 0.976375 4 6 0 1.007562 1.107726 0.473427 5 6 0 2.213452 1.209069 -0.365474 6 6 0 2.928315 0.125946 -0.725787 7 1 0 -0.661437 -1.428207 2.187442 8 1 0 3.139146 -2.045332 -0.618727 9 1 0 1.153276 -2.366302 0.852095 10 6 0 -0.394841 -0.452317 1.809930 11 6 0 0.276045 2.203751 0.737155 12 1 0 2.493630 2.211311 -0.691089 13 1 0 3.813363 0.201321 -1.355138 14 16 0 -2.223288 -0.373174 -0.430596 15 1 0 0.526625 3.188330 0.368588 16 1 0 -0.638589 2.193930 1.315055 17 1 0 -1.006120 0.340131 2.217180 18 8 0 -2.261669 1.033009 -0.519847 19 8 0 -1.851428 -1.459788 -1.244821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467727 1.472738 0.000000 4 C 2.871749 2.525000 1.486979 0.000000 5 C 2.436857 2.832907 2.526202 1.472479 0.000000 6 C 1.458025 2.439443 2.875154 2.468055 1.346852 7 H 4.043441 2.702035 2.137219 3.486311 4.662359 8 H 1.089427 2.133597 3.469338 3.959573 3.392959 9 H 2.129932 1.090173 2.188162 3.497641 3.922974 10 C 3.676009 2.443594 1.345760 2.487309 3.780975 11 C 4.213467 3.777087 2.484979 1.343854 2.441051 12 H 3.441286 3.923219 3.497978 2.186869 1.090420 13 H 2.184160 3.394538 3.962196 3.469544 2.134176 14 S 4.831538 3.933081 3.193573 3.667249 4.710880 15 H 4.873646 4.661157 3.486276 2.138038 2.702167 16 H 4.915591 4.217771 2.772762 2.144292 3.453732 17 H 4.599638 3.453287 2.142706 2.772145 4.217913 18 O 5.297389 4.552780 3.505658 3.417608 4.481242 19 O 4.497132 3.751308 3.553266 4.209313 4.941588 6 7 8 9 10 6 C 0.000000 7 H 4.877358 0.000000 8 H 2.184115 4.764437 0.000000 9 H 3.442641 2.440565 2.491991 0.000000 10 C 4.219907 1.079792 4.574399 2.641487 0.000000 11 C 3.673147 4.021608 5.300044 4.654905 2.942046 12 H 2.130470 5.611282 4.305919 5.013234 4.657604 13 H 1.088611 5.935408 2.458519 4.305883 5.306023 14 S 5.184137 3.225925 5.620249 4.125415 2.892998 15 H 4.042768 5.102170 5.932223 5.610741 4.022546 16 H 4.600478 3.725783 5.998511 4.921466 2.703135 17 H 4.917998 1.801863 5.560218 3.721724 1.080504 18 O 5.272676 3.993462 6.217295 5.009930 3.334532 19 O 5.062597 3.632836 5.063662 3.774529 3.531026 11 12 13 14 15 11 C 0.000000 12 H 2.637731 0.000000 13 H 4.571656 2.494538 0.000000 14 S 3.775030 5.384862 6.134002 0.000000 15 H 1.080753 2.438564 4.764043 4.570014 0.000000 16 H 1.081952 3.719639 5.560602 3.485483 1.800654 17 H 2.703239 4.920121 6.000678 3.000170 3.725431 18 O 3.064422 4.902101 6.188330 1.409535 3.634461 19 O 4.677167 5.715166 5.904346 1.407825 5.464726 16 17 18 19 16 H 0.000000 17 H 2.094154 0.000000 18 O 2.710902 3.089951 0.000000 19 O 4.623159 3.992455 2.628293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980367 0.6903310 0.5981914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3250497992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126811920172E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012011 0.000001148 -0.000037157 2 6 -0.000041741 0.000029025 -0.000097814 3 6 0.000074703 0.000068289 -0.000019610 4 6 0.000176198 0.000064807 0.000019763 5 6 0.000258314 0.000015338 0.000152369 6 6 0.000173684 -0.000034411 0.000128213 7 1 0.000003386 0.000014843 0.000000415 8 1 -0.000008694 0.000005116 -0.000006919 9 1 -0.000010178 0.000019679 -0.000022429 10 6 0.000101089 0.000133271 0.000024234 11 6 0.000176158 0.000084507 -0.000048777 12 1 0.000026449 -0.000015837 0.000028947 13 1 0.000013787 -0.000009125 0.000022865 14 16 -0.000421033 -0.000229165 -0.000089542 15 1 0.000019477 0.000001914 0.000002007 16 1 0.000018289 0.000009980 -0.000017703 17 1 0.000017998 0.000010623 0.000004919 18 8 -0.000492020 -0.000180379 0.000092838 19 8 -0.000097875 0.000010377 -0.000136619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492020 RMS 0.000120086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023943422 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.71063 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534426 -1.206129 -0.282136 2 6 0 1.458160 -1.374798 0.510094 3 6 0 0.644194 -0.238975 0.975307 4 6 0 1.016003 1.110898 0.474461 5 6 0 2.226827 1.210109 -0.357661 6 6 0 2.937922 0.125007 -0.719444 7 1 0 -0.659571 -1.421008 2.188001 8 1 0 3.135787 -2.048035 -0.623294 9 1 0 1.144586 -2.364981 0.841283 10 6 0 -0.389880 -0.445725 1.811212 11 6 0 0.284717 2.207991 0.734083 12 1 0 2.513610 2.212392 -0.677300 13 1 0 3.826403 0.198711 -1.344150 14 16 0 -2.231386 -0.378066 -0.431973 15 1 0 0.539345 3.192361 0.367814 16 1 0 -0.633561 2.199345 1.306238 17 1 0 -0.997500 0.348591 2.220293 18 8 0 -2.280284 1.027937 -0.515960 19 8 0 -1.855087 -1.459855 -1.250369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467696 1.472772 0.000000 4 C 2.871699 2.524966 1.487026 0.000000 5 C 2.436909 2.832947 2.526138 1.472536 0.000000 6 C 1.458071 2.439441 2.875039 2.468027 1.346844 7 H 4.043435 2.702275 2.137202 3.486304 4.662023 8 H 1.089417 2.133599 3.469330 3.959470 3.392974 9 H 2.129945 1.090173 2.188208 3.497545 3.923007 10 C 3.675851 2.443632 1.345657 2.487265 3.780601 11 C 4.213087 3.776707 2.484966 1.343800 2.441201 12 H 3.441347 3.923239 3.497860 2.186931 1.090406 13 H 2.184183 3.394514 3.962058 3.469550 2.134182 14 S 4.839535 3.936205 3.204488 3.685671 4.733231 15 H 4.873345 4.660838 3.486275 2.138006 2.702449 16 H 4.914908 4.217065 2.772648 2.144209 3.453833 17 H 4.599326 3.453276 2.142518 2.771865 4.217148 18 O 5.312923 4.560908 3.518738 3.442866 4.513567 19 O 4.502185 3.752875 3.562385 4.222200 4.958594 6 7 8 9 10 6 C 0.000000 7 H 4.877023 0.000000 8 H 2.184149 4.764586 0.000000 9 H 3.442668 2.441253 2.492051 0.000000 10 C 4.219504 1.079759 4.574335 2.641759 0.000000 11 C 3.673017 4.021839 5.299512 4.654346 2.942362 12 H 2.130490 5.610759 4.305956 5.013249 4.657094 13 H 1.088618 5.934943 2.458547 4.305901 5.305530 14 S 5.201679 3.228405 5.624228 4.119005 2.903033 15 H 4.042767 5.102319 5.931742 5.610218 4.022752 16 H 4.600190 3.726277 5.997609 4.920474 2.703845 17 H 4.917274 1.801865 5.560023 3.722052 1.080503 18 O 5.299656 3.991923 6.229522 5.008367 3.340814 19 O 5.076082 3.640489 5.064385 3.767267 3.542397 11 12 13 14 15 11 C 0.000000 12 H 2.638179 0.000000 13 H 4.571630 2.494599 0.000000 14 S 3.791853 5.411621 6.153174 0.000000 15 H 1.080729 2.439329 4.764191 4.589614 0.000000 16 H 1.081975 3.720118 5.560429 3.495349 1.800675 17 H 2.703751 4.919115 5.999813 3.014136 3.725668 18 O 3.087776 4.940686 6.218130 1.409358 3.662798 19 O 4.687207 5.735793 5.919373 1.407708 5.476764 16 17 18 19 16 H 0.000000 17 H 2.096006 0.000000 18 O 2.721084 3.097438 0.000000 19 O 4.627971 4.006423 2.628547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987781 0.6863483 0.5945725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0564994507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127400449478E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016185 0.000005873 -0.000030853 2 6 -0.000036426 0.000026408 -0.000097125 3 6 0.000066510 0.000059782 -0.000024765 4 6 0.000158701 0.000059865 0.000009688 5 6 0.000239033 0.000014748 0.000148208 6 6 0.000167854 -0.000033787 0.000129719 7 1 0.000003035 0.000013500 -0.000000323 8 1 -0.000007186 0.000005696 -0.000006069 9 1 -0.000008495 0.000020744 -0.000022561 10 6 0.000091508 0.000118829 0.000015209 11 6 0.000148690 0.000069178 -0.000066962 12 1 0.000023298 -0.000017019 0.000028819 13 1 0.000011993 -0.000009148 0.000024157 14 16 -0.000389463 -0.000205551 -0.000069384 15 1 0.000016249 0.000001039 0.000000058 16 1 0.000017839 0.000008058 -0.000020933 17 1 0.000016826 0.000008868 0.000003813 18 8 -0.000440738 -0.000166738 0.000103147 19 8 -0.000095412 0.000019653 -0.000123843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440738 RMS 0.000110125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027877707 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.97647 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535481 -1.206999 -0.283609 2 6 0 1.456022 -1.373627 0.504675 3 6 0 0.647586 -0.235449 0.973861 4 6 0 1.024193 1.113899 0.475071 5 6 0 2.240407 1.211133 -0.349485 6 6 0 2.948015 0.124165 -0.712477 7 1 0 -0.657733 -1.414084 2.188157 8 1 0 3.132928 -2.050522 -0.627607 9 1 0 1.135790 -2.363683 0.829809 10 6 0 -0.385014 -0.439388 1.812117 11 6 0 0.292560 2.211861 0.729730 12 1 0 2.533870 2.213455 -0.662823 13 1 0 3.840261 0.196286 -1.331992 14 16 0 -2.239528 -0.382834 -0.433048 15 1 0 0.551102 3.195999 0.365654 16 1 0 -0.629761 2.204226 1.295416 17 1 0 -0.988926 0.356737 2.223165 18 8 0 -2.298375 1.022958 -0.511314 19 8 0 -1.858946 -1.459589 -1.255901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346992 0.000000 3 C 2.467648 1.472804 0.000000 4 C 2.871612 2.524904 1.487066 0.000000 5 C 2.436959 2.832990 2.526049 1.472590 0.000000 6 C 1.458118 2.439443 2.874897 2.467982 1.346838 7 H 4.043406 2.702538 2.137183 3.486293 4.661610 8 H 1.089408 2.133603 3.469310 3.959321 3.392984 9 H 2.129966 1.090171 2.188258 3.497409 3.923038 10 C 3.675675 2.443690 1.345559 2.487219 3.780156 11 C 4.212619 3.776244 2.484949 1.343748 2.441366 12 H 3.441410 3.923259 3.497704 2.186996 1.090390 13 H 2.184208 3.394490 3.961884 3.469543 2.134190 14 S 4.847916 3.939300 3.215049 3.703614 4.755789 15 H 4.872955 4.660439 3.486268 2.137972 2.702751 16 H 4.914116 4.216254 2.772549 2.144142 3.453954 17 H 4.598981 3.453279 2.142339 2.771601 4.216291 18 O 5.328294 4.568517 3.531008 3.467085 4.545562 19 O 4.507787 3.754468 3.571142 4.234570 4.975845 6 7 8 9 10 6 C 0.000000 7 H 4.876608 0.000000 8 H 2.184184 4.764735 0.000000 9 H 3.442702 2.442042 2.492127 0.000000 10 C 4.219034 1.079728 4.574267 2.642098 0.000000 11 C 3.672857 4.022132 5.298865 4.653671 2.942753 12 H 2.130519 5.610121 4.305996 5.013259 4.656478 13 H 1.088624 5.934365 2.458581 4.305925 5.304946 14 S 5.219744 3.230520 5.628705 4.112340 2.912591 15 H 4.042737 5.102515 5.931136 5.609578 4.023010 16 H 4.599867 3.726920 5.996560 4.919324 2.704733 17 H 4.916461 1.801866 5.559809 3.722438 1.080503 18 O 5.326622 3.989739 6.241703 5.006140 3.346302 19 O 5.090231 3.647809 5.065842 3.759789 3.553311 11 12 13 14 15 11 C 0.000000 12 H 2.638689 0.000000 13 H 4.571588 2.494676 0.000000 14 S 3.807356 5.438643 6.173112 0.000000 15 H 1.080705 2.440190 4.764330 4.607992 0.000000 16 H 1.082005 3.720666 5.560233 3.503115 1.800697 17 H 2.704448 4.917969 5.998827 3.027613 3.726049 18 O 3.109119 4.979039 6.248179 1.409198 3.689268 19 O 4.695876 5.756719 5.935374 1.407597 5.487464 16 17 18 19 16 H 0.000000 17 H 2.098316 0.000000 18 O 2.728358 3.104172 0.000000 19 O 4.630729 4.019935 2.628792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000943 0.6824228 0.5909911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8008988353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 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) = -0.127942998363E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019985 0.000010233 -0.000024916 2 6 -0.000030674 0.000023804 -0.000096734 3 6 0.000059278 0.000051936 -0.000029202 4 6 0.000142373 0.000056501 0.000000371 5 6 0.000220599 0.000014586 0.000145084 6 6 0.000162542 -0.000033437 0.000131255 7 1 0.000002794 0.000012196 -0.000000883 8 1 -0.000005746 0.000006146 -0.000005320 9 1 -0.000006779 0.000021790 -0.000022733 10 6 0.000083423 0.000105501 0.000007664 11 6 0.000123730 0.000053783 -0.000084172 12 1 0.000020199 -0.000018157 0.000028832 13 1 0.000009996 -0.000009233 0.000025577 14 16 -0.000361185 -0.000184088 -0.000051721 15 1 0.000013276 0.000000254 -0.000001766 16 1 0.000018091 0.000006090 -0.000024290 17 1 0.000015769 0.000007288 0.000002837 18 8 -0.000394045 -0.000153361 0.000112380 19 8 -0.000093627 0.000028166 -0.000112264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394045 RMS 0.000101428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032543605 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.24229 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536910 -1.207757 -0.284890 2 6 0 1.453942 -1.372502 0.498944 3 6 0 0.650846 -0.232122 0.972032 4 6 0 1.032066 1.116699 0.475221 5 6 0 2.254131 1.212141 -0.340946 6 6 0 2.958577 0.123436 -0.704865 7 1 0 -0.655880 -1.407495 2.187939 8 1 0 3.130639 -2.052764 -0.631641 9 1 0 1.126963 -2.362426 0.817686 10 6 0 -0.380237 -0.433366 1.812653 11 6 0 0.299465 2.215302 0.724000 12 1 0 2.554309 2.214504 -0.647655 13 1 0 3.854917 0.194079 -1.318621 14 16 0 -2.247691 -0.387439 -0.433809 15 1 0 0.561752 3.199189 0.362000 16 1 0 -0.627310 2.208476 1.282447 17 1 0 -0.980420 0.364498 2.225787 18 8 0 -2.315823 1.018121 -0.505884 19 8 0 -1.863017 -1.458964 -1.261394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472836 0.000000 4 C 2.871484 2.524810 1.487100 0.000000 5 C 2.437008 2.833036 2.525931 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467918 1.346833 7 H 4.043351 2.702827 2.137162 3.486276 4.661106 8 H 1.089397 2.133610 3.469277 3.959122 3.392989 9 H 2.129997 1.090166 2.188312 3.497227 3.923068 10 C 3.675476 2.443772 1.345465 2.487172 3.779626 11 C 4.212049 3.775686 2.484928 1.343698 2.441549 12 H 3.441478 3.923278 3.497504 2.187064 1.090372 13 H 2.184235 3.394466 3.961668 3.469522 2.134201 14 S 4.856697 3.942393 3.225217 3.720963 4.778459 15 H 4.872462 4.659949 3.486254 2.137938 2.703080 16 H 4.913194 4.215316 2.772463 2.144089 3.454097 17 H 4.598597 3.453299 2.142168 2.771351 4.215321 18 O 5.343444 4.575575 3.542382 3.490078 4.577043 19 O 4.513981 3.756126 3.579503 4.246336 4.993288 6 7 8 9 10 6 C 0.000000 7 H 4.876100 0.000000 8 H 2.184218 4.764885 0.000000 9 H 3.442743 2.442952 2.492219 0.000000 10 C 4.218484 1.079697 4.574197 2.642515 0.000000 11 C 3.672661 4.022494 5.298084 4.652862 2.943230 12 H 2.130557 5.609348 4.306041 5.013266 4.655737 13 H 1.088629 5.933657 2.458622 4.305956 5.304253 14 S 5.238291 3.232327 5.633727 4.105496 2.921657 15 H 4.042676 5.102766 5.930389 5.608804 4.023331 16 H 4.599498 3.727731 5.995338 4.917989 2.705825 17 H 4.915539 1.801865 5.559573 3.722892 1.080502 18 O 5.353443 3.986942 6.253807 5.003270 3.350958 19 O 5.105045 3.654822 5.068115 3.752172 3.563741 11 12 13 14 15 11 C 0.000000 12 H 2.639273 0.000000 13 H 4.571530 2.494774 0.000000 14 S 3.821359 5.465806 6.193777 0.000000 15 H 1.080682 2.441166 4.764463 4.624952 0.000000 16 H 1.082044 3.721293 5.560009 3.508552 1.800723 17 H 2.705355 4.916655 5.997696 3.040531 3.726590 18 O 3.128192 5.016933 6.278345 1.409055 3.713585 19 O 4.703014 5.777872 5.952360 1.407493 5.496663 16 17 18 19 16 H 0.000000 17 H 2.101150 0.000000 18 O 2.732425 3.110072 0.000000 19 O 4.631221 4.032916 2.629026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020059 0.6785683 0.5874651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5595763275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446152448E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023440 0.000014183 -0.000019213 2 6 -0.000024536 0.000021238 -0.000096674 3 6 0.000052913 0.000044786 -0.000033079 4 6 0.000127056 0.000054831 -0.000008259 5 6 0.000202964 0.000014823 0.000142942 6 6 0.000157788 -0.000033222 0.000132865 7 1 0.000002641 0.000010929 -0.000001299 8 1 -0.000004371 0.000006458 -0.000004656 9 1 -0.000005053 0.000022756 -0.000022926 10 6 0.000076575 0.000093245 0.000001289 11 6 0.000101379 0.000038141 -0.000100510 12 1 0.000017176 -0.000019199 0.000028950 13 1 0.000007803 -0.000009354 0.000027122 14 16 -0.000336063 -0.000164724 -0.000036164 15 1 0.000010575 -0.000000464 -0.000003485 16 1 0.000019067 0.000004057 -0.000027765 17 1 0.000014806 0.000005894 0.000001975 18 8 -0.000351715 -0.000140362 0.000120770 19 8 -0.000092444 0.000035984 -0.000101883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351715 RMS 0.000093969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037986444 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.50810 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538742 -1.208394 -0.285959 2 6 0 1.451960 -1.371441 0.492920 3 6 0 0.653962 -0.229032 0.969820 4 6 0 1.039557 1.119265 0.474881 5 6 0 2.267917 1.213129 -0.332058 6 6 0 2.969571 0.122835 -0.696600 7 1 0 -0.653971 -1.401307 2.187376 8 1 0 3.128990 -2.054733 -0.635359 9 1 0 1.118194 -2.361230 0.804947 10 6 0 -0.375552 -0.427718 1.812823 11 6 0 0.305337 2.218253 0.716827 12 1 0 2.574794 2.215545 -0.631817 13 1 0 3.870324 0.192124 -1.304024 14 16 0 -2.255845 -0.391841 -0.434247 15 1 0 0.571160 3.201880 0.356769 16 1 0 -0.626295 2.211999 1.267234 17 1 0 -0.972020 0.371797 2.228137 18 8 0 -2.332501 1.013480 -0.499660 19 8 0 -1.867308 -1.457962 -1.266823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467494 1.472866 0.000000 4 C 2.871311 2.524682 1.487129 0.000000 5 C 2.437056 2.833086 2.525780 1.472695 0.000000 6 C 1.458221 2.439459 2.874511 2.467832 1.346830 7 H 4.043269 2.703150 2.137139 3.486253 4.660500 8 H 1.089386 2.133619 3.469228 3.958866 3.392987 9 H 2.130039 1.090158 2.188370 3.496995 3.923097 10 C 3.675249 2.443882 1.345374 2.487123 3.778998 11 C 4.211364 3.775021 2.484904 1.343649 2.441753 12 H 3.441551 3.923297 3.497255 2.187136 1.090351 13 H 2.184265 3.394440 3.961404 3.469486 2.134215 14 S 4.865883 3.945513 3.234947 3.737597 4.801125 15 H 4.871857 4.659357 3.486236 2.137903 2.703442 16 H 4.912123 4.214231 2.772389 2.144051 3.454264 17 H 4.598166 3.453337 2.142003 2.771111 4.214218 18 O 5.358302 4.582052 3.552768 3.511651 4.607797 19 O 4.520803 3.757888 3.587429 4.257405 5.010849 6 7 8 9 10 6 C 0.000000 7 H 4.875488 0.000000 8 H 2.184254 4.765038 0.000000 9 H 3.442792 2.443999 2.492332 0.000000 10 C 4.217839 1.079668 4.574122 2.643021 0.000000 11 C 3.672424 4.022935 5.297153 4.651899 2.943804 12 H 2.130606 5.608422 4.306091 5.013267 4.654853 13 H 1.088632 5.932802 2.458669 4.305995 5.303433 14 S 5.257252 3.233872 5.639335 4.098565 2.930207 15 H 4.042584 5.103077 5.929485 5.607878 4.023722 16 H 4.599076 3.728727 5.993915 4.916439 2.707147 17 H 4.914490 1.801864 5.559311 3.723426 1.080502 18 O 5.379963 3.983569 6.265798 4.999796 3.354740 19 O 5.120496 3.661542 5.071279 3.744509 3.573648 11 12 13 14 15 11 C 0.000000 12 H 2.639941 0.000000 13 H 4.571452 2.494893 0.000000 14 S 3.833694 5.492957 6.215100 0.000000 15 H 1.080659 2.442276 4.764593 4.640311 0.000000 16 H 1.082092 3.722013 5.559752 3.511475 1.800752 17 H 2.706492 4.915144 5.996394 3.052809 3.727303 18 O 3.144758 5.054104 6.308459 1.408929 3.735480 19 O 4.708483 5.799152 5.970309 1.407394 5.504208 16 17 18 19 16 H 0.000000 17 H 2.104568 0.000000 18 O 2.733039 3.115051 0.000000 19 O 4.629274 4.045282 2.629253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045259 0.6748008 0.5840143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3339183440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000490 0.000202 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916308145E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026573 0.000017683 -0.000013665 2 6 -0.000018061 0.000018725 -0.000096921 3 6 0.000047310 0.000038362 -0.000036523 4 6 0.000112604 0.000054879 -0.000016221 5 6 0.000186149 0.000015402 0.000141652 6 6 0.000153581 -0.000032994 0.000134561 7 1 0.000002548 0.000009696 -0.000001611 8 1 -0.000003063 0.000006616 -0.000004050 9 1 -0.000003348 0.000023570 -0.000023114 10 6 0.000070730 0.000082019 -0.000004203 11 6 0.000081718 0.000022152 -0.000116039 12 1 0.000014262 -0.000020073 0.000029130 13 1 0.000005451 -0.000009478 0.000028763 14 16 -0.000313942 -0.000147344 -0.000022410 15 1 0.000008155 -0.000001139 -0.000005112 16 1 0.000020724 0.000001949 -0.000031310 17 1 0.000013904 0.000004696 0.000001211 18 8 -0.000313484 -0.000127869 0.000128541 19 8 -0.000091812 0.000043144 -0.000092679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313942 RMS 0.000087719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044348748 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.77389 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540999 -1.208900 -0.286791 2 6 0 1.450120 -1.370458 0.486638 3 6 0 0.656922 -0.226216 0.967229 4 6 0 1.046604 1.121570 0.474031 5 6 0 2.281671 1.214099 -0.322854 6 6 0 2.980942 0.122377 -0.687695 7 1 0 -0.651984 -1.395579 2.186492 8 1 0 3.128042 -2.056404 -0.638722 9 1 0 1.109584 -2.360112 0.791657 10 6 0 -0.370971 -0.422502 1.812629 11 6 0 0.310105 2.220662 0.708178 12 1 0 2.595171 2.216581 -0.615367 13 1 0 3.886402 0.190452 -1.288221 14 16 0 -2.263954 -0.396002 -0.434360 15 1 0 0.579221 3.204026 0.349917 16 1 0 -0.626759 2.214712 1.249750 17 1 0 -0.963776 0.378565 2.230187 18 8 0 -2.348280 1.009083 -0.492650 19 8 0 -1.871820 -1.456572 -1.272164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437104 2.833141 2.525595 1.472745 0.000000 6 C 1.458277 2.439473 2.874258 2.467723 1.346828 7 H 4.043157 2.703512 2.137112 3.486225 4.659782 8 H 1.089375 2.133631 3.469164 3.958551 3.392979 9 H 2.130092 1.090146 2.188434 3.496708 3.923125 10 C 3.674991 2.444022 1.345285 2.487071 3.778261 11 C 4.210552 3.774236 2.484875 1.343599 2.441980 12 H 3.441630 3.923315 3.496952 2.187212 1.090328 13 H 2.184298 3.394412 3.961087 3.469434 2.134233 14 S 4.875465 3.948689 3.244194 3.753397 4.823646 15 H 4.871128 4.658654 3.486211 2.137867 2.703843 16 H 4.910883 4.212981 2.772325 2.144025 3.454457 17 H 4.597681 3.453395 2.141841 2.770878 4.212963 18 O 5.372790 4.587925 3.562085 3.531623 4.637597 19 O 4.528275 3.759799 3.594885 4.267694 5.028436 6 7 8 9 10 6 C 0.000000 7 H 4.874761 0.000000 8 H 2.184290 4.765199 0.000000 9 H 3.442850 2.445201 2.492468 0.000000 10 C 4.217088 1.079639 4.574040 2.643626 0.000000 11 C 3.672142 4.023460 5.296055 4.650767 2.944486 12 H 2.130666 5.607328 4.306146 5.013263 4.653807 13 H 1.088634 5.931785 2.458723 4.306041 5.302472 14 S 5.276536 3.235192 5.645558 4.091651 2.938205 15 H 4.042457 5.103454 5.928408 5.606787 4.024189 16 H 4.598594 3.729923 5.992269 4.914647 2.708720 17 H 4.913295 1.801864 5.559018 3.724049 1.080501 18 O 5.406005 3.979651 6.277631 4.995773 3.357604 19 O 5.136534 3.667973 5.075398 3.736913 3.582988 11 12 13 14 15 11 C 0.000000 12 H 2.640703 0.000000 13 H 4.571352 2.495037 0.000000 14 S 3.844230 5.519914 6.236978 0.000000 15 H 1.080638 2.443537 4.764722 4.653916 0.000000 16 H 1.082151 3.722834 5.559456 3.511761 1.800785 17 H 2.707878 4.913408 5.994898 3.064348 3.728201 18 O 3.158627 5.090266 6.338324 1.408819 3.754724 19 O 4.712177 5.820433 5.989163 1.407301 5.509985 16 17 18 19 16 H 0.000000 17 H 2.108618 0.000000 18 O 2.730043 3.119014 0.000000 19 O 4.624777 4.056937 2.629470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076561 0.6711380 0.5806596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1252233681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000476 0.000180 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129359560902E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029436 0.000020669 -0.000008207 2 6 -0.000011346 0.000016311 -0.000097403 3 6 0.000042413 0.000032670 -0.000039653 4 6 0.000098915 0.000056494 -0.000023549 5 6 0.000170180 0.000016225 0.000141032 6 6 0.000149919 -0.000032561 0.000136360 7 1 0.000002503 0.000008505 -0.000001844 8 1 -0.000001824 0.000006622 -0.000003480 9 1 -0.000001704 0.000024152 -0.000023261 10 6 0.000065637 0.000071751 -0.000009083 11 6 0.000064763 0.000005871 -0.000130753 12 1 0.000011500 -0.000020707 0.000029303 13 1 0.000003002 -0.000009559 0.000030441 14 16 -0.000294678 -0.000131770 -0.000010187 15 1 0.000006019 -0.000001794 -0.000006664 16 1 0.000022954 -0.000000220 -0.000034825 17 1 0.000013029 0.000003698 0.000000524 18 8 -0.000279053 -0.000116075 0.000135856 19 8 -0.000091662 0.000049717 -0.000084608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294678 RMS 0.000082630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051186296 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.03968 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543694 -1.209269 -0.287365 2 6 0 1.448465 -1.369565 0.480146 3 6 0 0.659715 -0.223704 0.964274 4 6 0 1.053152 1.123592 0.472663 5 6 0 2.295284 1.215050 -0.313382 6 6 0 2.992615 0.122075 -0.678185 7 1 0 -0.649909 -1.390363 2.185302 8 1 0 3.127849 -2.057757 -0.641686 9 1 0 1.101239 -2.359089 0.777908 10 6 0 -0.366514 -0.417766 1.812067 11 6 0 0.313739 2.222491 0.698073 12 1 0 2.615265 2.217616 -0.598395 13 1 0 3.903042 0.189088 -1.271274 14 16 0 -2.271983 -0.399889 -0.434149 15 1 0 0.585873 3.205597 0.341451 16 1 0 -0.628687 2.216552 1.230048 17 1 0 -0.955752 0.384745 2.231893 18 8 0 -2.363047 1.004975 -0.484880 19 8 0 -1.876546 -1.454792 -1.277391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467249 1.472924 0.000000 4 C 2.870819 2.524314 1.487172 0.000000 5 C 2.437151 2.833200 2.525372 1.472794 0.000000 6 C 1.458338 2.439492 2.873962 2.467590 1.346827 7 H 4.043016 2.703916 2.137081 3.486190 4.658944 8 H 1.089362 2.133645 3.469084 3.958171 3.392965 9 H 2.130157 1.090130 2.188503 3.496363 3.923152 10 C 3.674698 2.444194 1.345198 2.487014 3.777405 11 C 4.209605 3.773323 2.484841 1.343548 2.442233 12 H 3.441715 3.923333 3.496591 2.187292 1.090302 13 H 2.184332 3.394381 3.960713 3.469364 2.134254 14 S 4.885426 3.951954 3.252918 3.768266 4.845879 15 H 4.870269 4.657834 3.486182 2.137829 2.704288 16 H 4.909460 4.211550 2.772267 2.144010 3.454677 17 H 4.597137 3.453474 2.141682 2.770647 4.211540 18 O 5.386836 4.593184 3.570264 3.549842 4.666218 19 O 4.536404 3.761901 3.601841 4.277135 5.045942 6 7 8 9 10 6 C 0.000000 7 H 4.873911 0.000000 8 H 2.184328 4.765368 0.000000 9 H 3.442918 2.446570 2.492628 0.000000 10 C 4.216222 1.079612 4.573953 2.644336 0.000000 11 C 3.671813 4.024076 5.294780 4.649452 2.945282 12 H 2.130739 5.606054 4.306208 5.013253 4.652587 13 H 1.088634 5.930594 2.458784 4.306095 5.301356 14 S 5.296035 3.236307 5.652414 4.084871 2.945610 15 H 4.042298 5.103900 5.927149 5.605517 4.024738 16 H 4.598045 3.731326 5.990381 4.912592 2.710556 17 H 4.911939 1.801865 5.558693 3.724769 1.080500 18 O 5.431389 3.975218 6.289265 4.991276 3.359510 19 O 5.153085 3.674103 5.080517 3.729505 3.591709 11 12 13 14 15 11 C 0.000000 12 H 2.641566 0.000000 13 H 4.571231 2.495208 0.000000 14 S 3.852890 5.546485 6.259282 0.000000 15 H 1.080617 2.444964 4.764853 4.665664 0.000000 16 H 1.082220 3.723765 5.559118 3.509379 1.800825 17 H 2.709525 4.911426 5.993191 3.075044 3.729287 18 O 3.169686 5.125131 6.367728 1.408726 3.771166 19 O 4.714045 5.841573 6.008829 1.407213 5.513926 16 17 18 19 16 H 0.000000 17 H 2.113335 0.000000 18 O 2.723399 3.121862 0.000000 19 O 4.617702 4.067780 2.629678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113853 0.6675965 0.5774204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9345267065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781554365E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032088 0.000023081 -0.000002771 2 6 -0.000004465 0.000014024 -0.000097991 3 6 0.000038151 0.000027703 -0.000042580 4 6 0.000085952 0.000059343 -0.000030269 5 6 0.000155144 0.000017159 0.000140823 6 6 0.000146731 -0.000031732 0.000138208 7 1 0.000002480 0.000007366 -0.000002040 8 1 -0.000000665 0.000006482 -0.000002922 9 1 -0.000000162 0.000024425 -0.000023325 10 6 0.000061063 0.000062360 -0.000013587 11 6 0.000050441 -0.000010474 -0.000144583 12 1 0.000008952 -0.000021034 0.000029407 13 1 0.000000547 -0.000009556 0.000032082 14 16 -0.000278092 -0.000117779 0.000000774 15 1 0.000004174 -0.000002446 -0.000008131 16 1 0.000025560 -0.000002406 -0.000038173 17 1 0.000012152 0.000002903 -0.000000094 18 8 -0.000248123 -0.000105116 0.000142812 19 8 -0.000091929 0.000055697 -0.000077640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278092 RMS 0.000078625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058225701 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.30546 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546834 -1.209497 -0.287658 2 6 0 1.447039 -1.368773 0.473502 3 6 0 0.662333 -0.221515 0.960973 4 6 0 1.059167 1.125319 0.470782 5 6 0 2.308652 1.215983 -0.303706 6 6 0 3.004507 0.121938 -0.668120 7 1 0 -0.647753 -1.385693 2.183812 8 1 0 3.128451 -2.058778 -0.644204 9 1 0 1.093266 -2.358170 0.763814 10 6 0 -0.362212 -0.413543 1.811127 11 6 0 0.316250 2.223719 0.686579 12 1 0 2.634904 2.218656 -0.581019 13 1 0 3.920113 0.188052 -1.253281 14 16 0 -2.279897 -0.403481 -0.433624 15 1 0 0.591108 3.206579 0.331433 16 1 0 -0.632001 2.217484 1.208264 17 1 0 -0.948022 0.390296 2.233203 18 8 0 -2.376718 1.001185 -0.476397 19 8 0 -1.881473 -1.452629 -1.282482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467090 1.472953 0.000000 4 C 2.870497 2.524074 1.487188 0.000000 5 C 2.437200 2.833266 2.525110 1.472842 0.000000 6 C 1.458402 2.439514 2.873619 2.467432 1.346828 7 H 4.042845 2.704367 2.137047 3.486149 4.657982 8 H 1.089349 2.133664 3.468986 3.957727 3.392944 9 H 2.130235 1.090111 2.188577 3.495958 3.923178 10 C 3.674369 2.444400 1.345112 2.486954 3.776425 11 C 4.208517 3.772279 2.484801 1.343494 2.442512 12 H 3.441809 3.923351 3.496171 2.187376 1.090273 13 H 2.184369 3.394346 3.960278 3.469276 2.134278 14 S 4.895743 3.955340 3.261093 3.782133 4.867681 15 H 4.869278 4.656892 3.486147 2.137788 2.704779 16 H 4.907848 4.209931 2.772214 2.144004 3.454924 17 H 4.596531 3.453576 2.141523 2.770414 4.209939 18 O 5.400380 4.597839 3.577269 3.566211 4.693469 19 O 4.545183 3.764240 3.608279 4.285687 5.063263 6 7 8 9 10 6 C 0.000000 7 H 4.872933 0.000000 8 H 2.184367 4.765547 0.000000 9 H 3.442995 2.448113 2.492815 0.000000 10 C 4.215234 1.079585 4.573857 2.645156 0.000000 11 C 3.671433 4.024782 5.293321 4.647949 2.946196 12 H 2.130825 5.604593 4.306277 5.013238 4.651186 13 H 1.088632 5.929223 2.458851 4.306156 5.300077 14 S 5.315635 3.237222 5.659910 4.078345 2.952376 15 H 4.042104 5.104415 5.925703 5.604065 4.025369 16 H 4.597425 3.732939 5.988243 4.910264 2.712662 17 H 4.910415 1.801871 5.558333 3.725590 1.080499 18 O 5.455952 3.970292 6.300668 4.986399 3.360425 19 O 5.170058 3.679910 5.086664 3.722419 3.599760 11 12 13 14 15 11 C 0.000000 12 H 2.642534 0.000000 13 H 4.571086 2.495406 0.000000 14 S 3.859665 5.572485 6.281869 0.000000 15 H 1.080596 2.446561 4.764987 4.675523 0.000000 16 H 1.082300 3.724809 5.558736 3.504399 1.800871 17 H 2.711433 4.909185 5.991261 3.084791 3.730563 18 O 3.177921 5.158443 6.396469 1.408648 3.784751 19 O 4.714099 5.862426 6.029186 1.407130 5.516031 16 17 18 19 16 H 0.000000 17 H 2.118723 0.000000 18 O 2.713208 3.123506 0.000000 19 O 4.608115 4.077713 2.629876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156891 0.6641897 0.5743122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7624107608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130187307893E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034611 0.000024896 0.000002657 2 6 0.000002475 0.000011899 -0.000098523 3 6 0.000034485 0.000023416 -0.000045394 4 6 0.000073747 0.000062929 -0.000036418 5 6 0.000141146 0.000018066 0.000140728 6 6 0.000143923 -0.000030372 0.000140036 7 1 0.000002460 0.000006290 -0.000002229 8 1 0.000000410 0.000006217 -0.000002351 9 1 0.000001245 0.000024341 -0.000023269 10 6 0.000056783 0.000053754 -0.000017925 11 6 0.000038605 -0.000026476 -0.000157363 12 1 0.000006677 -0.000021014 0.000029387 13 1 -0.000001807 -0.000009432 0.000033603 14 16 -0.000263946 -0.000105112 0.000010631 15 1 0.000002607 -0.000003107 -0.000009503 16 1 0.000028307 -0.000004538 -0.000041180 17 1 0.000011244 0.000002304 -0.000000659 18 8 -0.000220402 -0.000095206 0.000149426 19 8 -0.000092572 0.000061147 -0.000071653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263946 RMS 0.000075590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064952630 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 9.57125 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550415 -1.209582 -0.287651 2 6 0 1.445880 -1.368085 0.466773 3 6 0 0.664773 -0.219659 0.957352 4 6 0 1.064634 1.126749 0.468409 5 6 0 2.321678 1.216901 -0.293899 6 6 0 3.016532 0.121970 -0.657570 7 1 0 -0.645543 -1.381588 2.182015 8 1 0 3.129870 -2.059465 -0.646233 9 1 0 1.085767 -2.357362 0.749504 10 6 0 -0.358099 -0.409849 1.809793 11 6 0 0.317699 2.224347 0.673814 12 1 0 2.653931 2.219704 -0.563377 13 1 0 3.937475 0.187350 -1.234371 14 16 0 -2.287671 -0.406767 -0.432800 15 1 0 0.594978 3.206977 0.319979 16 1 0 -0.636563 2.217505 1.184609 17 1 0 -0.940664 0.395199 2.234052 18 8 0 -2.389249 0.997730 -0.467261 19 8 0 -1.886587 -1.450103 -1.287421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466906 1.472982 0.000000 4 C 2.870125 2.523796 1.487201 0.000000 5 C 2.437248 2.833336 2.524810 1.472889 0.000000 6 C 1.458471 2.439540 2.873230 2.467248 1.346830 7 H 4.042645 2.704864 2.137009 3.486102 4.656898 8 H 1.089335 2.133685 3.468872 3.957220 3.392918 9 H 2.130325 1.090087 2.188656 3.495496 3.923204 10 C 3.674003 2.444639 1.345027 2.486889 3.775320 11 C 4.207292 3.771104 2.484757 1.343437 2.442816 12 H 3.441910 3.923369 3.495691 2.187464 1.090240 13 H 2.184407 3.394306 3.959783 3.469170 2.134305 14 S 4.906389 3.958884 3.268709 3.794970 4.888936 15 H 4.868156 4.655832 3.486108 2.137745 2.705317 16 H 4.906047 4.208124 2.772163 2.144006 3.455197 17 H 4.595861 3.453699 2.141365 2.770177 4.208160 18 O 5.413388 4.601925 3.583100 3.580703 4.719208 19 O 4.554599 3.766863 3.614199 4.293345 5.080304 6 7 8 9 10 6 C 0.000000 7 H 4.871829 0.000000 8 H 2.184407 4.765737 0.000000 9 H 3.443080 2.449828 2.493027 0.000000 10 C 4.214125 1.079560 4.573754 2.646086 0.000000 11 C 3.671004 4.025578 5.291680 4.646259 2.947226 12 H 2.130924 5.602947 4.306353 5.013216 4.649604 13 H 1.088627 5.927673 2.458925 4.306223 5.298635 14 S 5.335227 3.237919 5.668043 4.072192 2.958459 15 H 4.041879 5.104998 5.924074 5.602431 4.026082 16 H 4.596737 3.734752 5.985856 4.907662 2.715030 17 H 4.908720 1.801881 5.557937 3.726513 1.080500 18 O 5.479565 3.964887 6.311826 4.981255 3.360331 19 O 5.187359 3.685359 5.093847 3.715787 3.607096 11 12 13 14 15 11 C 0.000000 12 H 2.643604 0.000000 13 H 4.570919 2.495632 0.000000 14 S 3.864623 5.597753 6.304596 0.000000 15 H 1.080576 2.448328 4.765126 4.683534 0.000000 16 H 1.082393 3.725964 5.558310 3.496995 1.800925 17 H 2.713596 4.906683 5.989106 3.093490 3.732020 18 O 3.183428 5.190002 6.424376 1.408587 3.795541 19 O 4.712421 5.882859 6.050104 1.407053 5.516366 16 17 18 19 16 H 0.000000 17 H 2.124761 0.000000 18 O 2.699710 3.123866 0.000000 19 O 4.596177 4.086647 2.630061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205315 0.6609254 0.5713445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6088683040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581043574E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037078 0.000026121 0.000008092 2 6 0.000009390 0.000009975 -0.000098814 3 6 0.000031385 0.000019725 -0.000048160 4 6 0.000062427 0.000066651 -0.000042034 5 6 0.000128279 0.000018807 0.000140437 6 6 0.000141396 -0.000028401 0.000141773 7 1 0.000002434 0.000005298 -0.000002433 8 1 0.000001392 0.000005859 -0.000001754 9 1 0.000002491 0.000023888 -0.000023071 10 6 0.000052585 0.000045845 -0.000022274 11 6 0.000029044 -0.000041601 -0.000168855 12 1 0.000004703 -0.000020642 0.000029180 13 1 -0.000003973 -0.000009168 0.000034914 14 16 -0.000251989 -0.000093527 0.000019540 15 1 0.000001311 -0.000003763 -0.000010760 16 1 0.000030928 -0.000006532 -0.000043672 17 1 0.000010288 0.000001869 -0.000001190 18 8 -0.000195641 -0.000086477 0.000155619 19 8 -0.000093528 0.000066072 -0.000066540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251989 RMS 0.000073371 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070886683 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 9.83705 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557944 -1.159819 -0.210931 2 6 0 1.469266 -1.391330 0.562483 3 6 0 0.531227 -0.325819 0.897462 4 6 0 0.802225 1.003873 0.370209 5 6 0 1.973992 1.182954 -0.477807 6 6 0 2.819535 0.158714 -0.746177 7 1 0 -0.876231 -1.619752 1.877618 8 1 0 3.262037 -1.955448 -0.455230 9 1 0 1.257613 -2.383243 0.960438 10 6 0 -0.648338 -0.612288 1.552280 11 6 0 -0.105358 2.022038 0.533271 12 1 0 2.147644 2.181228 -0.880389 13 1 0 3.702597 0.291223 -1.367338 14 16 0 -2.019237 -0.269876 -0.262674 15 1 0 -0.041060 2.944671 -0.031527 16 1 0 -0.842659 2.051294 1.329182 17 1 0 -1.201937 0.135671 2.108621 18 8 0 -1.709967 1.146640 -0.420604 19 8 0 -1.773183 -1.369830 -1.138662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355354 0.000000 3 C 2.455946 1.458575 0.000000 4 C 2.846372 2.493774 1.455856 0.000000 5 C 2.429158 2.822036 2.499866 1.457477 0.000000 6 C 1.446875 2.436894 2.858788 2.455636 1.355003 7 H 4.045631 2.698724 2.148466 3.460188 4.639715 8 H 1.090163 2.137287 3.455834 3.935684 3.392512 9 H 2.135353 1.089521 2.182796 3.468185 3.911458 10 C 3.699858 2.463911 1.379213 2.472530 3.771043 11 C 4.215594 3.759173 2.459738 1.373666 2.459683 12 H 3.432071 3.912192 3.472584 2.181814 1.090311 13 H 2.180145 3.397493 3.945585 3.455300 2.138814 14 S 4.663182 3.756088 2.802484 3.159687 4.254747 15 H 4.861465 4.629777 3.447700 2.153885 2.713530 16 H 4.924154 4.217166 2.779319 2.173100 3.457274 17 H 4.603837 3.443486 2.164194 2.791507 4.227639 18 O 4.855798 4.185125 2.988040 2.637589 3.684582 19 O 4.434349 3.661671 3.247471 3.813644 4.582004 6 7 8 9 10 6 C 0.000000 7 H 4.868873 0.000000 8 H 2.179481 4.762366 0.000000 9 H 3.437103 2.444878 2.490952 0.000000 10 C 4.231252 1.082942 4.596217 2.668185 0.000000 11 C 3.696480 3.957796 5.304421 4.631055 2.876262 12 H 2.135419 5.585505 4.305197 5.001519 4.641026 13 H 1.087749 5.928510 2.464461 4.306885 5.317061 14 S 4.881719 2.776595 5.547080 4.086573 2.300146 15 H 4.056512 5.017599 5.924622 5.572900 3.940709 16 H 4.615261 3.711939 6.007215 4.920593 2.679963 17 H 4.931798 1.800266 5.556363 3.703058 1.084172 18 O 4.647406 3.691865 5.860459 4.813926 2.848360 19 O 4.856290 3.156728 5.115024 3.823475 3.013356 11 12 13 14 15 11 C 0.000000 12 H 2.664544 0.000000 13 H 4.594405 2.495419 0.000000 14 S 3.090199 4.873641 5.854443 0.000000 15 H 1.083689 2.468570 4.779136 3.781524 0.000000 16 H 1.085331 3.720349 5.570316 3.050602 1.814445 17 H 2.691206 4.933373 6.013396 2.540765 3.717304 18 O 2.061787 4.020315 5.560925 1.458461 2.483857 19 O 4.133009 5.296188 5.726741 1.427514 4.779217 16 17 18 19 16 H 0.000000 17 H 2.099099 0.000000 18 O 2.152295 2.770764 0.000000 19 O 4.319747 3.624596 2.617675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663038 0.8141532 0.6910713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4330173701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.018732 -0.009117 -0.006774 Rot= 0.999990 0.002508 -0.001695 -0.003147 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558480905789E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152700 0.000242591 -0.000063406 2 6 -0.000207044 0.000173906 0.000193475 3 6 0.000356602 0.000154448 -0.000561889 4 6 0.000181862 -0.000795469 -0.000297812 5 6 -0.000414416 0.000046777 0.000209923 6 6 0.000027910 -0.000198903 0.000127009 7 1 -0.000040870 -0.000001360 -0.000073125 8 1 -0.000002361 0.000005177 0.000006920 9 1 -0.000003875 0.000007818 0.000001054 10 6 -0.001622238 0.000023568 -0.001447981 11 6 -0.002490837 -0.000898400 -0.001335919 12 1 -0.000023011 -0.000004326 0.000006657 13 1 -0.000003422 0.000014862 0.000014631 14 16 0.001229895 -0.000260954 0.001988040 15 1 -0.000137565 -0.000104609 -0.000098234 16 1 0.000195082 0.000060870 0.000015821 17 1 0.000096226 -0.000095261 0.000037203 18 8 0.002442377 0.001323328 0.001145391 19 8 0.000262986 0.000305938 0.000132242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490837 RMS 0.000726304 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 = 0.000005518 at pt 30 Maximum DWI gradient std dev = 0.100299360 at pt 31 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 0.26585 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558596 -1.158458 -0.210985 2 6 0 1.468492 -1.390049 0.563506 3 6 0 0.532069 -0.325224 0.893887 4 6 0 0.801430 0.999445 0.367998 5 6 0 1.971542 1.182771 -0.476520 6 6 0 2.819516 0.158078 -0.745179 7 1 0 -0.882384 -1.620052 1.867102 8 1 0 3.261841 -1.955153 -0.454492 9 1 0 1.257306 -2.382129 0.961025 10 6 0 -0.660074 -0.612021 1.538832 11 6 0 -0.123431 2.012836 0.521520 12 1 0 2.145442 2.180937 -0.879047 13 1 0 3.702461 0.292875 -1.365893 14 16 0 -2.015114 -0.269725 -0.256245 15 1 0 -0.061431 2.932273 -0.049488 16 1 0 -0.837662 2.053077 1.338517 17 1 0 -1.198221 0.133508 2.113762 18 8 0 -1.694363 1.153314 -0.412777 19 8 0 -1.771455 -1.367946 -1.137910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357129 0.000000 3 C 2.453943 1.455985 0.000000 4 C 2.842429 2.488549 1.450470 0.000000 5 C 2.428270 2.820304 2.494824 1.454641 0.000000 6 C 1.444545 2.436108 2.855264 2.453514 1.356920 7 H 4.046215 2.697940 2.150442 3.456053 4.636084 8 H 1.090216 2.138168 3.453470 3.931890 3.392922 9 H 2.136431 1.089424 2.182049 3.463315 3.909627 10 C 3.704092 2.467262 1.385428 2.470561 3.769394 11 C 4.217456 3.757074 2.456595 1.380542 2.464549 12 H 3.430533 3.910391 3.468012 2.181149 1.090231 13 H 2.179129 3.397856 3.942085 3.452767 2.139854 14 S 4.659477 3.750017 2.795358 3.151728 4.248729 15 H 4.860525 4.625893 3.442888 2.157463 2.715897 16 H 4.924376 4.215934 2.780318 2.176849 3.455925 17 H 4.602967 3.440331 2.166202 2.792158 4.225862 18 O 4.844861 4.174383 2.974969 2.619593 3.666578 19 O 4.433106 3.659585 3.243716 3.806841 4.577513 6 7 8 9 10 6 C 0.000000 7 H 4.867219 0.000000 8 H 2.178507 4.762005 0.000000 9 H 3.435737 2.445406 2.490815 0.000000 10 C 4.232884 1.083194 4.599866 2.672731 0.000000 11 C 3.702106 3.947717 5.306373 4.627668 2.865795 12 H 2.136411 5.581807 4.305093 4.999622 4.638714 13 H 1.087680 5.927254 2.465446 4.306852 5.318644 14 S 4.878086 2.759540 5.543125 4.080776 2.274995 15 H 4.059557 5.007088 5.924111 5.568040 3.929777 16 H 4.616033 3.711236 6.007221 4.919598 2.678508 17 H 4.931162 1.798768 5.554330 3.699574 1.084416 18 O 4.634230 3.680858 5.850493 4.806146 2.827532 19 O 4.853865 3.143899 5.113311 3.821975 2.995253 11 12 13 14 15 11 C 0.000000 12 H 2.671634 0.000000 13 H 4.599787 2.495216 0.000000 14 S 3.064876 4.868660 5.851367 0.000000 15 H 1.084093 2.474462 4.781864 3.756649 0.000000 16 H 1.085924 3.719253 5.569996 3.053697 1.817162 17 H 2.687430 4.932439 6.012493 2.539063 3.715511 18 O 2.019781 4.002189 5.547476 1.467114 2.441954 19 O 4.110886 5.291849 5.724863 1.429263 4.754022 16 17 18 19 16 H 0.000000 17 H 2.101369 0.000000 18 O 2.147217 2.769397 0.000000 19 O 4.325282 3.627166 2.624598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745790 0.8172666 0.6929641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7664518556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000217 -0.000116 -0.000102 Rot= 1.000000 0.000018 0.000001 -0.000033 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) = -0.621728349574E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294722 0.000489468 -0.000113771 2 6 -0.000365094 0.000412234 0.000397892 3 6 0.000613061 0.000243309 -0.001213512 4 6 0.000146356 -0.001591097 -0.000684811 5 6 -0.000837042 0.000044080 0.000476046 6 6 0.000047810 -0.000362600 0.000296818 7 1 -0.000122411 -0.000007632 -0.000215469 8 1 -0.000007238 0.000008577 0.000014685 9 1 -0.000006378 0.000023888 0.000013092 10 6 -0.003678293 0.000094164 -0.003656257 11 6 -0.005713423 -0.002452094 -0.003283203 12 1 -0.000051609 -0.000007580 0.000028076 13 1 -0.000005522 0.000036584 0.000030086 14 16 0.002960093 -0.000336596 0.004798785 15 1 -0.000439243 -0.000271841 -0.000377412 16 1 0.000307867 0.000100898 0.000110001 17 1 0.000172342 -0.000134589 0.000111861 18 8 0.006033956 0.003039617 0.002979368 19 8 0.000650046 0.000671212 0.000287725 ------------------------------------------------------------------- Cartesian Forces: Max 0.006033956 RMS 0.001733383 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 = 0.000004460 at pt 68 Maximum DWI gradient std dev = 0.038790681 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.53165 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559396 -1.156998 -0.211229 2 6 0 1.467637 -1.388674 0.564661 3 6 0 0.533515 -0.324513 0.890160 4 6 0 0.801224 0.994720 0.365834 5 6 0 1.969121 1.182690 -0.474982 6 6 0 2.819593 0.157142 -0.744204 7 1 0 -0.887384 -1.620147 1.858037 8 1 0 3.261497 -1.954997 -0.453983 9 1 0 1.256979 -2.381015 0.961525 10 6 0 -0.671886 -0.611603 1.525879 11 6 0 -0.142081 2.003764 0.509826 12 1 0 2.143409 2.180594 -0.877741 13 1 0 3.702180 0.294385 -1.364788 14 16 0 -2.011372 -0.269969 -0.250106 15 1 0 -0.080122 2.920722 -0.066133 16 1 0 -0.830902 2.056422 1.348468 17 1 0 -1.193219 0.131041 2.120155 18 8 0 -1.678868 1.160986 -0.404942 19 8 0 -1.769768 -1.366465 -1.137303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359271 0.000000 3 C 2.451588 1.452919 0.000000 4 C 2.837967 2.482782 1.444631 0.000000 5 C 2.427371 2.818556 2.489224 1.451306 0.000000 6 C 1.441779 2.435254 2.851191 2.451028 1.359240 7 H 4.046809 2.696762 2.152767 3.451897 4.632331 8 H 1.090266 2.139227 3.450665 3.927579 3.393488 9 H 2.137723 1.089320 2.181215 3.458055 3.907774 10 C 3.708933 2.470899 1.392678 2.469014 3.768003 11 C 4.219990 3.755375 2.453968 1.388787 2.470057 12 H 3.428820 3.908564 3.463061 2.180422 1.090139 13 H 2.177881 3.398330 3.938054 3.449793 2.141106 14 S 4.656206 3.744176 2.789199 3.144760 4.243243 15 H 4.859620 4.622159 3.438400 2.161678 2.717961 16 H 4.924718 4.215012 2.782181 2.180967 3.453767 17 H 4.601795 3.436459 2.168416 2.793096 4.223872 18 O 4.834610 4.164299 2.962875 2.602421 3.648725 19 O 4.432060 3.657590 3.240584 3.800607 4.573418 6 7 8 9 10 6 C 0.000000 7 H 4.865398 0.000000 8 H 2.177301 4.761384 0.000000 9 H 3.434169 2.445598 2.490632 0.000000 10 C 4.234935 1.083480 4.603919 2.677656 0.000000 11 C 3.708655 3.937751 5.308961 4.624683 2.855381 12 H 2.137619 5.578156 4.304975 4.997693 4.636770 13 H 1.087621 5.925887 2.466473 4.306798 5.320642 14 S 4.874914 2.744194 5.539318 4.075131 2.250569 15 H 4.062697 4.997358 5.923638 5.563483 3.919439 16 H 4.616564 3.712144 6.007333 4.919332 2.678641 17 H 4.930304 1.796914 5.551778 3.695446 1.084653 18 O 4.621575 3.671814 5.841144 4.799187 2.807873 19 O 4.851612 3.132893 5.111451 3.820417 2.977868 11 12 13 14 15 11 C 0.000000 12 H 2.679566 0.000000 13 H 4.605920 2.494948 0.000000 14 S 3.040002 4.864297 5.848564 0.000000 15 H 1.084610 2.480038 4.784346 3.734177 0.000000 16 H 1.086540 3.717251 5.569145 3.059582 1.819829 17 H 2.684240 4.931646 6.011360 2.539355 3.714991 18 O 1.977066 3.984086 5.534255 1.477215 2.401551 19 O 4.089113 5.287906 5.722971 1.431012 4.730992 16 17 18 19 16 H 0.000000 17 H 2.105675 0.000000 18 O 2.143664 2.769974 0.000000 19 O 4.333207 3.631249 2.632987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822960 0.8201948 0.6946929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0736276036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000157 -0.000094 -0.000059 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748962800077E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 0.000532427 0.000847914 -0.000228149 2 6 -0.000583973 0.000764888 0.000708098 3 6 0.001089652 0.000373887 -0.002091985 4 6 0.000251857 -0.002698475 -0.001209525 5 6 -0.001375522 0.000059603 0.000927398 6 6 0.000100175 -0.000670464 0.000516985 7 1 -0.000198219 -0.000001320 -0.000366539 8 1 -0.000019830 0.000007842 0.000017305 9 1 -0.000014641 0.000045290 0.000018840 10 6 -0.006418555 0.000270941 -0.006552411 11 6 -0.010301935 -0.004613602 -0.006011409 12 1 -0.000087081 -0.000015593 0.000054362 13 1 -0.000013897 0.000062653 0.000040768 14 16 0.004986014 -0.000790512 0.008415014 15 1 -0.000764204 -0.000470649 -0.000664630 16 1 0.000490494 0.000190233 0.000281376 17 1 0.000295728 -0.000190008 0.000245484 18 8 0.010867021 0.005861647 0.005470915 19 8 0.001164489 0.000965726 0.000428101 ------------------------------------------------------------------- Cartesian Forces: Max 0.010867021 RMS 0.003110159 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 = 0.000004752 at pt 68 Maximum DWI gradient std dev = 0.017237573 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 0.79749 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560342 -1.155452 -0.211629 2 6 0 1.466697 -1.387241 0.565935 3 6 0 0.535459 -0.323808 0.886332 4 6 0 0.801530 0.989817 0.363629 5 6 0 1.966732 1.182729 -0.473221 6 6 0 2.819762 0.155936 -0.743241 7 1 0 -0.891521 -1.620069 1.850137 8 1 0 3.261015 -1.954970 -0.453685 9 1 0 1.256622 -2.379960 0.961874 10 6 0 -0.683686 -0.611064 1.513427 11 6 0 -0.161249 1.994800 0.498186 12 1 0 2.141536 2.180220 -0.876507 13 1 0 3.701779 0.295772 -1.363987 14 16 0 -2.007960 -0.270565 -0.244210 15 1 0 -0.097007 2.910232 -0.081087 16 1 0 -0.822730 2.060903 1.358500 17 1 0 -1.187356 0.128322 2.127186 18 8 0 -1.663498 1.169541 -0.397142 19 8 0 -1.768114 -1.365304 -1.136790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361760 0.000000 3 C 2.448939 1.449396 0.000000 4 C 2.833112 2.476648 1.438619 0.000000 5 C 2.426499 2.816848 2.483261 1.447491 0.000000 6 C 1.438627 2.434363 2.846700 2.448220 1.361938 7 H 4.047481 2.695287 2.155338 3.447845 4.628529 8 H 1.090303 2.140448 3.447461 3.922861 3.394216 9 H 2.139209 1.089215 2.180262 3.452594 3.905958 10 C 3.714282 2.474740 1.400742 2.467939 3.766853 11 C 4.223149 3.754065 2.451939 1.398227 2.476165 12 H 3.426977 3.906766 3.457924 2.179589 1.090038 13 H 2.176433 3.398930 3.933624 3.446418 2.142555 14 S 4.653329 3.738522 2.783872 3.138673 4.238242 15 H 4.858840 4.618667 3.434374 2.166364 2.719752 16 H 4.924979 4.214182 2.784684 2.185226 3.450723 17 H 4.600366 3.431972 2.170768 2.794275 4.221631 18 O 4.825021 4.154849 2.951746 2.586007 3.631051 19 O 4.431196 3.655648 3.237929 3.794855 4.569669 6 7 8 9 10 6 C 0.000000 7 H 4.863478 0.000000 8 H 2.175883 4.760599 0.000000 9 H 3.432432 2.445600 2.490385 0.000000 10 C 4.237332 1.083818 4.608283 2.682909 0.000000 11 C 3.716045 3.927893 5.312121 4.622109 2.845027 12 H 2.139036 5.574604 4.304858 4.995794 4.635183 13 H 1.087582 5.924478 2.467542 4.306735 5.322984 14 S 4.872149 2.730181 5.535630 4.069605 2.226865 15 H 4.065973 4.988437 5.923286 5.559335 3.909755 16 H 4.616705 3.714295 6.007347 4.919581 2.680063 17 H 4.929210 1.794755 5.548784 3.690861 1.084931 18 O 4.609425 3.664442 5.832374 4.793013 2.789418 19 O 4.849501 3.123309 5.109450 3.818763 2.961168 11 12 13 14 15 11 C 0.000000 12 H 2.688304 0.000000 13 H 4.612740 2.494622 0.000000 14 S 3.015522 4.860500 5.846004 0.000000 15 H 1.085219 2.485293 4.786648 3.714272 0.000000 16 H 1.087229 3.714346 5.567657 3.067440 1.822209 17 H 2.681469 4.930920 6.009989 2.540870 3.715421 18 O 1.933757 3.966049 5.521273 1.488605 2.363004 19 O 4.067612 5.284302 5.721060 1.432718 4.710341 16 17 18 19 16 H 0.000000 17 H 2.111563 0.000000 18 O 2.140956 2.771836 0.000000 19 O 4.342708 3.636171 2.642624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894940 0.8229544 0.6962669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3582458512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959119747108E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-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 0.000883246 0.001321633 -0.000415010 2 6 -0.000875339 0.001207886 0.001133747 3 6 0.001813727 0.000463033 -0.003189832 4 6 0.000527028 -0.004054591 -0.001906186 5 6 -0.002015400 0.000129186 0.001560032 6 6 0.000194121 -0.001144505 0.000793168 7 1 -0.000264802 0.000008133 -0.000516586 8 1 -0.000039823 0.000002706 0.000014559 9 1 -0.000025142 0.000068466 0.000019920 10 6 -0.009746827 0.000513204 -0.009940471 11 6 -0.016152872 -0.007281132 -0.009395490 12 1 -0.000126898 -0.000026946 0.000082108 13 1 -0.000029045 0.000091582 0.000043990 14 16 0.007135098 -0.001757736 0.012678012 15 1 -0.001096009 -0.000679488 -0.000953109 16 1 0.000754385 0.000342003 0.000500079 17 1 0.000468512 -0.000262887 0.000432954 18 8 0.016799248 0.009893364 0.008509520 19 8 0.001796794 0.001166088 0.000548595 ------------------------------------------------------------------- Cartesian Forces: Max 0.016799248 RMS 0.004814998 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 = 0.000003845 at pt 69 Maximum DWI gradient std dev = 0.009251657 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.06336 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561417 -1.153848 -0.212142 2 6 0 1.465691 -1.385785 0.567309 3 6 0 0.537719 -0.323253 0.882471 4 6 0 0.802191 0.984917 0.361318 5 6 0 1.964381 1.182888 -0.471285 6 6 0 2.820004 0.154520 -0.742278 7 1 0 -0.895083 -1.619912 1.843027 8 1 0 3.260423 -1.955043 -0.453549 9 1 0 1.256270 -2.378992 0.962094 10 6 0 -0.695366 -0.610458 1.501433 11 6 0 -0.180813 1.985884 0.486585 12 1 0 2.139790 2.179832 -0.875361 13 1 0 3.701276 0.297069 -1.363441 14 16 0 -2.004828 -0.271455 -0.238500 15 1 0 -0.112319 2.900691 -0.094531 16 1 0 -0.813407 2.066263 1.368160 17 1 0 -1.180967 0.125373 2.134402 18 8 0 -1.648219 1.178864 -0.389387 19 8 0 -1.766475 -1.364382 -1.136346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364534 0.000000 3 C 2.446103 1.445487 0.000000 4 C 2.828082 2.470403 1.432778 0.000000 5 C 2.425684 2.815217 2.477192 1.443297 0.000000 6 C 1.435179 2.433458 2.841989 2.445210 1.364942 7 H 4.048250 2.693609 2.157988 3.444028 4.624744 8 H 1.090321 2.141791 3.443953 3.917943 3.395092 9 H 2.140845 1.089116 2.179156 3.447173 3.904227 10 C 3.719980 2.478687 1.409290 2.467339 3.765894 11 C 4.226815 3.753085 2.450536 1.408519 2.482775 12 H 3.425062 3.905039 3.452831 2.178616 1.089928 13 H 2.174840 3.399651 3.928996 3.442763 2.144160 14 S 4.650796 3.733036 2.779173 3.133306 4.233665 15 H 4.858187 4.615411 3.430873 2.171248 2.721300 16 H 4.925028 4.213346 2.787691 2.189337 3.446740 17 H 4.598707 3.426978 2.173126 2.795631 4.219141 18 O 4.816014 4.145977 2.941479 2.570152 3.613530 19 O 4.430477 3.653737 3.235565 3.789492 4.566199 6 7 8 9 10 6 C 0.000000 7 H 4.861510 0.000000 8 H 2.174302 4.759707 0.000000 9 H 3.430573 2.445520 2.490062 0.000000 10 C 4.239959 1.084237 4.612823 2.688398 0.000000 11 C 3.724097 3.918148 5.315719 4.619899 2.834727 12 H 2.140629 5.571189 4.304758 4.993969 4.633895 13 H 1.087568 5.923071 2.468656 4.306677 5.325558 14 S 4.869728 2.717098 5.532051 4.064222 2.203856 15 H 4.069342 4.980231 5.923042 5.555587 3.900668 16 H 4.616317 3.717533 6.007131 4.920239 2.682635 17 H 4.927869 1.792386 5.545409 3.685956 1.085313 18 O 4.597698 3.658419 5.824110 4.787577 2.772147 19 O 4.847488 3.114688 5.107328 3.817051 2.945090 11 12 13 14 15 11 C 0.000000 12 H 2.697723 0.000000 13 H 4.620098 2.494245 0.000000 14 S 2.991381 4.857186 5.843657 0.000000 15 H 1.085936 2.490246 4.788787 3.696596 0.000000 16 H 1.088031 3.710479 5.565434 3.076648 1.824078 17 H 2.679013 4.930203 6.008383 2.543006 3.716522 18 O 1.889944 3.948053 5.508488 1.501120 2.326074 19 O 4.046296 5.280954 5.719116 1.434374 4.691743 16 17 18 19 16 H 0.000000 17 H 2.118792 0.000000 18 O 2.138541 2.774468 0.000000 19 O 4.353184 3.641425 2.653305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962243 0.8255740 0.6977046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6251967909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126602483380E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.48D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001323485 0.001855622 -0.000641604 2 6 -0.001206926 0.001674679 0.001639322 3 6 0.002635458 0.000380598 -0.004371819 4 6 0.000885347 -0.005417626 -0.002780773 5 6 -0.002690022 0.000268831 0.002308613 6 6 0.000320718 -0.001725186 0.001110100 7 1 -0.000330562 0.000015384 -0.000668239 8 1 -0.000064542 -0.000006467 0.000007490 9 1 -0.000033188 0.000088373 0.000017097 10 6 -0.013278101 0.000765743 -0.013472301 11 6 -0.022713128 -0.010246939 -0.013140578 12 1 -0.000166818 -0.000038800 0.000107611 13 1 -0.000049932 0.000121856 0.000039951 14 16 0.009218898 -0.003144210 0.017246802 15 1 -0.001402118 -0.000874850 -0.001211759 16 1 0.001073574 0.000537486 0.000706843 17 1 0.000660036 -0.000351029 0.000624463 18 8 0.023311203 0.014786335 0.011813616 19 8 0.002506619 0.001310200 0.000665164 ------------------------------------------------------------------- Cartesian Forces: Max 0.023311203 RMS 0.006695940 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 = 0.000001529 at pt 71 Maximum DWI gradient std dev = 0.005920225 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.32924 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562596 -1.152219 -0.212713 2 6 0 1.464656 -1.384341 0.568755 3 6 0 0.540076 -0.322972 0.878649 4 6 0 0.803007 0.980204 0.358847 5 6 0 1.962081 1.183155 -0.469229 6 6 0 2.820297 0.152977 -0.741300 7 1 0 -0.898386 -1.619760 1.836298 8 1 0 3.259752 -1.955193 -0.453527 9 1 0 1.255968 -2.378129 0.962224 10 6 0 -0.706830 -0.609831 1.489798 11 6 0 -0.200639 1.976913 0.474975 12 1 0 2.138141 2.179454 -0.874298 13 1 0 3.700691 0.298315 -1.363090 14 16 0 -2.001904 -0.272567 -0.232898 15 1 0 -0.126363 2.891906 -0.106723 16 1 0 -0.803245 2.072227 1.377017 17 1 0 -1.174402 0.122226 2.141360 18 8 0 -1.632979 1.188813 -0.381667 19 8 0 -1.764826 -1.363603 -1.135938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367496 0.000000 3 C 2.443217 1.441315 0.000000 4 C 2.823130 2.464329 1.427444 0.000000 5 C 2.424951 2.813695 2.471294 1.438872 0.000000 6 C 1.431556 2.432562 2.837283 2.442149 1.368146 7 H 4.049128 2.691850 2.160538 3.440554 4.621045 8 H 1.090315 2.143200 3.440274 3.913069 3.396089 9 H 2.142570 1.089028 2.177879 3.442040 3.902614 10 C 3.725839 2.482648 1.417944 2.467158 3.765059 11 C 4.230822 3.752337 2.449711 1.419232 2.489766 12 H 3.423142 3.903411 3.448010 2.177482 1.089812 13 H 2.173172 3.400472 3.924396 3.438985 2.145855 14 S 4.648532 3.727697 2.774840 3.128437 4.229439 15 H 4.857641 4.612364 3.427905 2.176025 2.722653 16 H 4.924751 4.212425 2.791031 2.192995 3.441817 17 H 4.596849 3.421616 2.175332 2.797074 4.216428 18 O 4.807476 4.137604 2.931903 2.554585 3.596131 19 O 4.429854 3.651843 3.233272 3.784386 4.562928 6 7 8 9 10 6 C 0.000000 7 H 4.859549 0.000000 8 H 2.172629 4.758774 0.000000 9 H 3.428647 2.445480 2.489654 0.000000 10 C 4.242676 1.084764 4.617390 2.694029 0.000000 11 C 3.732576 3.908466 5.319576 4.617955 2.824418 12 H 2.142343 5.567931 4.304691 4.992254 4.632809 13 H 1.087584 5.921706 2.469823 4.306635 5.328221 14 S 4.867564 2.704487 5.528556 4.058994 2.181432 15 H 4.072741 4.972572 5.922872 5.552184 3.892040 16 H 4.615284 3.721660 6.006576 4.921187 2.686158 17 H 4.926286 1.789905 5.541735 3.680874 1.085847 18 O 4.586279 3.653365 5.816249 4.782795 2.755948 19 O 4.845524 3.106529 5.105100 3.815330 2.929508 11 12 13 14 15 11 C 0.000000 12 H 2.707666 0.000000 13 H 4.627802 2.493825 0.000000 14 S 2.967456 4.854252 5.841475 0.000000 15 H 1.086784 2.494942 4.790774 3.680688 0.000000 16 H 1.088990 3.705627 5.562409 3.086530 1.825247 17 H 2.676736 4.929434 6.006555 2.545137 3.717981 18 O 1.845680 3.930063 5.495836 1.514552 2.290417 19 O 4.025017 5.277769 5.717118 1.435982 4.674740 16 17 18 19 16 H 0.000000 17 H 2.127082 0.000000 18 O 2.135848 2.777330 0.000000 19 O 4.364001 3.646500 2.664795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025860 0.8280937 0.6990339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8812085844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000040 -0.000047 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167264406927E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787098 0.002351348 -0.000842622 2 6 -0.001505841 0.002073440 0.002148786 3 6 0.003287208 0.000029746 -0.005442773 4 6 0.001128334 -0.006469096 -0.003782156 5 6 -0.003290179 0.000464097 0.003054911 6 6 0.000455362 -0.002282680 0.001438306 7 1 -0.000406107 0.000015877 -0.000826276 8 1 -0.000089176 -0.000018103 -0.000001308 9 1 -0.000033717 0.000100369 0.000012895 10 6 -0.016475384 0.000970736 -0.016753805 11 6 -0.029071726 -0.013234740 -0.016807430 12 1 -0.000201670 -0.000047428 0.000128488 13 1 -0.000073702 0.000151698 0.000031486 14 16 0.011075912 -0.004676910 0.021690203 15 1 -0.001650831 -0.001036029 -0.001415019 16 1 0.001393819 0.000736318 0.000835042 17 1 0.000825316 -0.000444515 0.000760658 18 8 0.029611394 0.019850810 0.014975090 19 8 0.003233889 0.001465063 0.000795524 ------------------------------------------------------------------- Cartesian Forces: Max 0.029611394 RMS 0.008519337 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 = 0.000003351 at pt 27 Maximum DWI gradient std dev = 0.004614476 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 1.59514 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563849 -1.150603 -0.213289 2 6 0 1.463635 -1.382947 0.570248 3 6 0 0.542324 -0.323048 0.874912 4 6 0 0.803772 0.975822 0.356172 5 6 0 1.959855 1.183514 -0.467100 6 6 0 2.820621 0.151392 -0.740298 7 1 0 -0.901711 -1.619673 1.829590 8 1 0 3.259035 -1.955399 -0.453573 9 1 0 1.255757 -2.377378 0.962305 10 6 0 -0.718015 -0.609217 1.478391 11 6 0 -0.220597 1.967778 0.463309 12 1 0 2.136565 2.179105 -0.873296 13 1 0 3.700041 0.299547 -1.362873 14 16 0 -1.999111 -0.273832 -0.227321 15 1 0 -0.139412 2.883682 -0.117928 16 1 0 -0.792567 2.078521 1.384720 17 1 0 -1.167966 0.118910 2.147695 18 8 0 -1.617736 1.199247 -0.373971 19 8 0 -1.763142 -1.362874 -1.135534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370542 0.000000 3 C 2.440408 1.437017 0.000000 4 C 2.818482 2.458666 1.422852 0.000000 5 C 2.424321 2.812302 2.465789 1.434378 0.000000 6 C 1.427887 2.431694 2.832778 2.439183 1.371434 7 H 4.050121 2.690137 2.162841 3.437473 4.617488 8 H 1.090283 2.144615 3.436562 3.908460 3.397179 9 H 2.144319 1.088952 2.176442 3.437388 3.901141 10 C 3.731691 2.486560 1.426372 2.467298 3.764280 11 C 4.235000 3.751724 2.449357 1.429961 2.497019 12 H 3.421278 3.901906 3.443633 2.176194 1.089690 13 H 2.171500 3.401361 3.920011 3.435235 2.147569 14 S 4.646453 3.722480 2.770602 3.123820 4.225489 15 H 4.857177 4.609498 3.425436 2.180435 2.723861 16 H 4.924064 4.211362 2.794525 2.195941 3.436001 17 H 4.594818 3.416026 2.177245 2.798500 4.213525 18 O 4.799299 4.129663 2.922833 2.539041 3.578838 19 O 4.429271 3.649956 3.230837 3.779382 4.559780 6 7 8 9 10 6 C 0.000000 7 H 4.857648 0.000000 8 H 2.170941 4.757872 0.000000 9 H 3.426709 2.445602 2.489156 0.000000 10 C 4.245357 1.085406 4.621863 2.699725 0.000000 11 C 3.741248 3.898774 5.323517 4.616168 2.814022 12 H 2.144118 5.564838 4.304676 4.990671 4.631825 13 H 1.087626 5.920418 2.471052 4.306612 5.330840 14 S 4.865571 2.691924 5.525120 4.053922 2.159431 15 H 4.076095 4.965292 5.922737 5.549068 3.883730 16 H 4.613530 3.726454 6.005607 4.922307 2.690403 17 H 4.924468 1.787387 5.537842 3.675736 1.086551 18 O 4.575064 3.648928 5.808703 4.778582 2.740672 19 O 4.843562 3.098381 5.102785 3.813646 2.914257 11 12 13 14 15 11 C 0.000000 12 H 2.717975 0.000000 13 H 4.635660 2.493367 0.000000 14 S 2.943619 4.851598 5.839399 0.000000 15 H 1.087799 2.499417 4.792603 3.666107 0.000000 16 H 1.090143 3.699807 5.558556 3.096448 1.825609 17 H 2.674505 4.928561 6.004516 2.546714 3.719534 18 O 1.801021 3.912062 5.483260 1.528697 2.255731 19 O 4.003621 5.274666 5.715041 1.437548 4.658890 16 17 18 19 16 H 0.000000 17 H 2.136148 0.000000 18 O 2.132375 2.779968 0.000000 19 O 4.374573 3.650960 2.676860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086973 0.8305552 0.7002843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1331849714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216893688867E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002198294 0.002717327 -0.000953872 2 6 -0.001698265 0.002325589 0.002581693 3 6 0.003543096 -0.000582064 -0.006256967 4 6 0.001068949 -0.007003177 -0.004817581 5 6 -0.003719995 0.000680418 0.003679930 6 6 0.000570731 -0.002683632 0.001747615 7 1 -0.000497173 0.000007088 -0.000990457 8 1 -0.000108575 -0.000029815 -0.000008660 9 1 -0.000023509 0.000102132 0.000010697 10 6 -0.018901446 0.001083469 -0.019479467 11 6 -0.034310468 -0.015942325 -0.019956655 12 1 -0.000227233 -0.000049877 0.000144580 13 1 -0.000096636 0.000179469 0.000022956 14 16 0.012616017 -0.006049762 0.025637973 15 1 -0.001817620 -0.001149821 -0.001547986 16 1 0.001656922 0.000896279 0.000842376 17 1 0.000926900 -0.000531360 0.000802156 18 8 0.034899650 0.024330853 0.017586848 19 8 0.003920360 0.001699210 0.000954822 ------------------------------------------------------------------- Cartesian Forces: Max 0.034899650 RMS 0.010057217 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.003856819 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 1.86104 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565152 -1.149029 -0.213826 2 6 0 1.462665 -1.381632 0.571766 3 6 0 0.544310 -0.323512 0.871268 4 6 0 0.804316 0.971836 0.353262 5 6 0 1.957716 1.183949 -0.464936 6 6 0 2.820961 0.149837 -0.739257 7 1 0 -0.905276 -1.619694 1.822617 8 1 0 3.258303 -1.955644 -0.453650 9 1 0 1.255675 -2.376745 0.962377 10 6 0 -0.728906 -0.608645 1.467076 11 6 0 -0.240558 1.958409 0.451556 12 1 0 2.135049 2.178808 -0.872323 13 1 0 3.699339 0.300801 -1.362733 14 16 0 -1.996377 -0.275192 -0.221682 15 1 0 -0.151647 2.875879 -0.128365 16 1 0 -0.781663 2.084910 1.391027 17 1 0 -1.161887 0.115441 2.153152 18 8 0 -1.602481 1.210039 -0.366302 19 8 0 -1.761396 -1.362112 -1.135105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373585 0.000000 3 C 2.437768 1.432723 0.000000 4 C 2.814285 2.453564 1.419106 0.000000 5 C 2.423803 2.811055 2.460812 1.429955 0.000000 6 C 1.424279 2.430873 2.828603 2.436419 1.374711 7 H 4.051233 2.688577 2.164821 3.434783 4.614112 8 H 1.090230 2.145992 3.432932 3.904267 3.398338 9 H 2.146036 1.088886 2.174881 3.433328 3.899824 10 C 3.737414 2.490396 1.434352 2.467645 3.763509 11 C 4.239211 3.751171 2.449355 1.440398 2.504427 12 H 3.419518 3.900541 3.439792 2.174785 1.089567 13 H 2.169880 3.402290 3.915960 3.431631 2.149242 14 S 4.644481 3.717357 2.766219 3.119218 4.221744 15 H 4.856767 4.606797 3.423408 2.184309 2.724944 16 H 4.922914 4.210120 2.798008 2.198003 3.429362 17 H 4.592634 3.410320 2.178764 2.799816 4.210465 18 O 4.791411 4.122117 2.914116 2.523328 3.561659 19 O 4.428676 3.648062 3.228080 3.774311 4.556681 6 7 8 9 10 6 C 0.000000 7 H 4.855850 0.000000 8 H 2.169307 4.757062 0.000000 9 H 3.424806 2.445986 2.488570 0.000000 10 C 4.247912 1.086156 4.626168 2.705450 0.000000 11 C 3.749915 3.889020 5.327404 4.614456 2.803485 12 H 2.145903 5.561914 4.304727 4.989237 4.630866 13 H 1.087686 5.919226 2.472345 4.306610 5.333317 14 S 4.863670 2.679056 5.521720 4.048995 2.137658 15 H 4.079325 4.958272 5.922599 5.546200 3.875638 16 H 4.611021 3.731707 6.004184 4.923500 2.695145 17 H 4.922428 1.784880 5.533795 3.670632 1.087416 18 O 4.563986 3.644838 5.801414 4.774879 2.726174 19 O 4.841558 3.089887 5.100396 3.812037 2.899154 11 12 13 14 15 11 C 0.000000 12 H 2.728505 0.000000 13 H 4.643501 2.492873 0.000000 14 S 2.919781 4.849138 5.837376 0.000000 15 H 1.089020 2.503670 4.794245 3.652532 0.000000 16 H 1.091514 3.693072 5.553883 3.105873 1.825131 17 H 2.672229 4.927553 6.002277 2.547313 3.721011 18 O 1.756070 3.894060 5.470731 1.543367 2.221836 19 O 3.981996 5.271570 5.712856 1.439080 4.643854 16 17 18 19 16 H 0.000000 17 H 2.145743 0.000000 18 O 2.127756 2.782070 0.000000 19 O 4.384424 3.654477 2.689288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146728 0.8329950 0.7014814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3870492556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273429949132E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.04D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002504683 0.002907590 -0.000939891 2 6 -0.001745843 0.002393797 0.002886413 3 6 0.003325779 -0.001350773 -0.006776396 4 6 0.000633792 -0.007014969 -0.005790070 5 6 -0.003937690 0.000882506 0.004109005 6 6 0.000648984 -0.002850248 0.002018653 7 1 -0.000601166 -0.000011772 -0.001153422 8 1 -0.000118961 -0.000039060 -0.000011958 9 1 -0.000002074 0.000094010 0.000013368 10 6 -0.020366094 0.001078195 -0.021494458 11 6 -0.037777501 -0.018076233 -0.022256246 12 1 -0.000241394 -0.000045128 0.000157442 13 1 -0.000115343 0.000204011 0.000018456 14 16 0.013810266 -0.007054920 0.028868352 15 1 -0.001887452 -0.001208692 -0.001607818 16 1 0.001822646 0.000990327 0.000727222 17 1 0.000948834 -0.000602385 0.000743070 18 8 0.038571204 0.027649024 0.019338126 19 8 0.004527328 0.002054719 0.001150152 ------------------------------------------------------------------- Cartesian Forces: Max 0.038571204 RMS 0.011152714 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 = 0.000006628 at pt 28 Maximum DWI gradient std dev = 0.003239157 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.12694 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566490 -1.147514 -0.214284 2 6 0 1.461775 -1.380419 0.573298 3 6 0 0.545925 -0.324363 0.867685 4 6 0 0.804508 0.968245 0.350084 5 6 0 1.955668 1.184449 -0.462758 6 6 0 2.821306 0.148370 -0.738161 7 1 0 -0.909250 -1.619862 1.815157 8 1 0 3.257588 -1.955910 -0.453724 9 1 0 1.255757 -2.376231 0.962482 10 6 0 -0.739537 -0.608145 1.455708 11 6 0 -0.260386 1.948789 0.439704 12 1 0 2.133585 2.178578 -0.871342 13 1 0 3.698597 0.302105 -1.362615 14 16 0 -1.993638 -0.276609 -0.215891 15 1 0 -0.163145 2.868417 -0.138205 16 1 0 -0.770764 2.091213 1.395799 17 1 0 -1.156324 0.111815 2.157571 18 8 0 -1.587242 1.221081 -0.358688 19 8 0 -1.759557 -1.361240 -1.134623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376563 0.000000 3 C 2.435348 1.428531 0.000000 4 C 2.810611 2.449091 1.416196 0.000000 5 C 2.423406 2.809962 2.456413 1.425702 0.000000 6 C 1.420808 2.430112 2.824814 2.433916 1.377910 7 H 4.052470 2.687249 2.166462 3.432448 4.610944 8 H 1.090161 2.147302 3.429459 3.900564 3.399549 9 H 2.147684 1.088830 2.173249 3.429895 3.898670 10 C 3.742942 2.494160 1.441776 2.468094 3.762717 11 C 4.243351 3.750642 2.449597 1.450344 2.511882 12 H 3.417898 3.899330 3.436509 2.173301 1.089444 13 H 2.168346 3.403236 3.912293 3.428241 2.150831 14 S 4.642548 3.712290 2.761485 3.114420 4.218134 15 H 4.856378 4.604260 3.421760 2.187563 2.725886 16 H 4.921279 4.208678 2.801353 2.199103 3.421971 17 H 4.590311 3.404575 2.179842 2.800954 4.207275 18 O 4.783784 4.114961 2.905648 2.507339 3.544627 19 O 4.428022 3.646140 3.224841 3.768989 4.553550 6 7 8 9 10 6 C 0.000000 7 H 4.854186 0.000000 8 H 2.167774 4.756395 0.000000 9 H 3.422973 2.446713 2.487898 0.000000 10 C 4.250292 1.087003 4.630272 2.711199 0.000000 11 C 3.758417 3.879197 5.331139 4.612786 2.792806 12 H 2.147660 5.559161 4.304856 4.987964 4.629884 13 H 1.087758 5.918145 2.473703 4.306626 5.335592 14 S 4.861796 2.665592 5.518333 4.044199 2.115876 15 H 4.082346 4.951459 5.922424 5.543567 3.867722 16 H 4.607753 3.737261 6.002296 4.924694 2.700204 17 H 4.920177 1.782413 5.529645 3.665616 1.088423 18 O 4.553021 3.640911 5.794367 4.771665 2.712325 19 O 4.839463 3.080764 5.097941 3.810535 2.883992 11 12 13 14 15 11 C 0.000000 12 H 2.739114 0.000000 13 H 4.651180 2.492341 0.000000 14 S 2.895923 4.846807 5.835360 0.000000 15 H 1.090481 2.507656 4.795643 3.639771 0.000000 16 H 1.093109 3.685485 5.548418 3.114410 1.823846 17 H 2.669878 4.926391 5.999848 2.546623 3.722345 18 O 1.711004 3.876102 5.458249 1.558405 2.188694 19 O 3.960090 5.268413 5.710529 1.440585 4.629403 16 17 18 19 16 H 0.000000 17 H 2.155684 0.000000 18 O 2.121789 2.783473 0.000000 19 O 4.393197 3.656818 2.701879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206162 0.8354440 0.7026448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6474648580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334190760341E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002685915 0.002923394 -0.000796584 2 6 -0.001650892 0.002281742 0.003046346 3 6 0.002691616 -0.002141497 -0.007047570 4 6 -0.000127418 -0.006642323 -0.006626009 5 6 -0.003953932 0.001045023 0.004318875 6 6 0.000684899 -0.002769826 0.002244569 7 1 -0.000708999 -0.000039987 -0.001303879 8 1 -0.000118302 -0.000043702 -0.000009565 9 1 0.000028857 0.000078263 0.000022628 10 6 -0.020891660 0.000945186 -0.022765146 11 6 -0.039122097 -0.019368029 -0.023494513 12 1 -0.000243948 -0.000033826 0.000169276 13 1 -0.000127502 0.000224510 0.000020942 14 16 0.014649757 -0.007615988 0.031292439 15 1 -0.001853914 -0.001208490 -0.001599655 16 1 0.001876004 0.001010983 0.000520283 17 1 0.000895095 -0.000653460 0.000602809 18 8 0.040247584 0.029467624 0.020025662 19 8 0.005038937 0.002540404 0.001379093 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247584 RMS 0.011724935 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 = 0.000007119 at pt 19 Maximum DWI gradient std dev = 0.002857542 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.39285 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567860 -1.146063 -0.214631 2 6 0 1.460983 -1.379328 0.574842 3 6 0 0.547099 -0.325585 0.864094 4 6 0 0.804250 0.964991 0.346595 5 6 0 1.953699 1.185006 -0.460576 6 6 0 2.821651 0.147032 -0.736986 7 1 0 -0.913773 -1.620222 1.807010 8 1 0 3.256925 -1.956178 -0.453761 9 1 0 1.256042 -2.375837 0.962664 10 6 0 -0.749996 -0.607751 1.444119 11 6 0 -0.279925 1.938967 0.427766 12 1 0 2.132165 2.178435 -0.870306 13 1 0 3.697826 0.303492 -1.362461 14 16 0 -1.990832 -0.278061 -0.209840 15 1 0 -0.173899 2.861271 -0.147589 16 1 0 -0.760032 2.097309 1.398987 17 1 0 -1.151379 0.107999 2.160863 18 8 0 -1.572088 1.232277 -0.351188 19 8 0 -1.757580 -1.360179 -1.134060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379441 0.000000 3 C 2.433168 1.424508 0.000000 4 C 2.807463 2.445246 1.414043 0.000000 5 C 2.423131 2.809032 2.452581 1.421677 0.000000 6 C 1.417519 2.429420 2.821419 2.431689 1.380990 7 H 4.053841 2.686212 2.167792 3.430414 4.607998 8 H 1.090082 2.148532 3.426183 3.897360 3.400805 9 H 2.149240 1.088778 2.171601 3.427068 3.897684 10 C 3.748253 2.497879 1.448621 2.468554 3.761889 11 C 4.247349 3.750130 2.450010 1.459676 2.519264 12 H 3.416435 3.898284 3.433758 2.171786 1.089326 13 H 2.166921 3.404187 3.909010 3.425089 2.152310 14 S 4.640595 3.707227 2.756209 3.109225 4.214589 15 H 4.855972 4.601893 3.420437 2.190176 2.726628 16 H 4.919155 4.207032 2.804482 2.199238 3.413884 17 H 4.587852 3.398829 2.180466 2.801872 4.203974 18 O 4.776434 4.108227 2.897378 2.491049 3.527801 19 O 4.427260 3.644154 3.220955 3.763208 4.550291 6 7 8 9 10 6 C 0.000000 7 H 4.852679 0.000000 8 H 2.166372 4.755909 0.000000 9 H 3.421229 2.447851 2.487148 0.000000 10 C 4.252479 1.087938 4.634180 2.717005 0.000000 11 C 3.766624 3.869354 5.334656 4.611166 2.782034 12 H 2.149364 5.556577 4.305069 4.986860 4.628850 13 H 1.087834 5.917184 2.475124 4.306660 5.337638 14 S 4.859895 2.651251 5.514937 4.039507 2.093788 15 H 4.085071 4.944860 5.922171 5.541182 3.859991 16 H 4.603739 3.743014 5.999948 4.925847 2.705455 17 H 4.917725 1.780004 5.525416 3.660710 1.089554 18 O 4.542195 3.637024 5.787584 4.768964 2.699011 19 O 4.837221 3.070753 5.095418 3.809164 2.868515 11 12 13 14 15 11 C 0.000000 12 H 2.749639 0.000000 13 H 4.658562 2.491771 0.000000 14 S 2.872100 4.844553 5.833315 0.000000 15 H 1.092208 2.511278 4.796707 3.627744 0.000000 16 H 1.094917 3.677101 5.542190 3.121791 1.821836 17 H 2.667490 4.925074 5.997234 2.544397 3.723564 18 O 1.666093 3.858263 5.445852 1.573673 2.156388 19 O 3.937910 5.265119 5.708014 1.442071 4.615389 16 17 18 19 16 H 0.000000 17 H 2.165863 0.000000 18 O 2.114433 2.784133 0.000000 19 O 4.400643 3.657806 2.714429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266255 0.8379304 0.7037885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9180636428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396219518503E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002744290 0.002793850 -0.000538578 2 6 -0.001440520 0.002017629 0.003067018 3 6 0.001760067 -0.002843165 -0.007149429 4 6 -0.001089811 -0.006064722 -0.007279268 5 6 -0.003805060 0.001151863 0.004318759 6 6 0.000681428 -0.002471891 0.002426555 7 1 -0.000808758 -0.000076761 -0.001429944 8 1 -0.000105842 -0.000042154 -0.000000483 9 1 0.000066324 0.000057730 0.000039329 10 6 -0.020601419 0.000685775 -0.023315804 11 6 -0.038194496 -0.019580425 -0.023541432 12 1 -0.000235751 -0.000017427 0.000182154 13 1 -0.000131563 0.000240443 0.000032185 14 16 0.015110343 -0.007752561 0.032891539 15 1 -0.001717239 -0.001147128 -0.001531718 16 1 0.001822446 0.000965473 0.000267154 17 1 0.000781175 -0.000685012 0.000411020 18 8 0.039708437 0.029627989 0.019519700 19 8 0.005455948 0.003140492 0.001631242 ------------------------------------------------------------------- Cartesian Forces: Max 0.039708437 RMS 0.011742500 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= -0.0023269656 Current lowest Hessian eigenvalue = 0.0002855640 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007331 at pt 19 Maximum DWI gradient std dev = 0.002621360 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 2.65875 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569271 -1.144668 -0.214827 2 6 0 1.460300 -1.378373 0.576407 3 6 0 0.547768 -0.327175 0.860378 4 6 0 0.803460 0.961976 0.342719 5 6 0 1.951789 1.185616 -0.458381 6 6 0 2.821995 0.145858 -0.735693 7 1 0 -0.918987 -1.620840 1.797946 8 1 0 3.256354 -1.956418 -0.453720 9 1 0 1.256576 -2.375565 0.962978 10 6 0 -0.760421 -0.607508 1.432086 11 6 0 -0.298967 1.929058 0.415779 12 1 0 2.130781 2.178399 -0.869152 13 1 0 3.697038 0.305003 -1.362206 14 16 0 -1.987895 -0.279546 -0.203383 15 1 0 -0.183822 2.854462 -0.156645 16 1 0 -0.749554 2.103135 1.400609 17 1 0 -1.147123 0.103917 2.162968 18 8 0 -1.557145 1.243533 -0.343906 19 8 0 -1.755402 -1.358838 -1.133381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382203 0.000000 3 C 2.431221 1.420694 0.000000 4 C 2.804799 2.441983 1.412537 0.000000 5 C 2.422979 2.808272 2.449274 1.417899 0.000000 6 C 1.414435 2.428806 2.818388 2.429713 1.383929 7 H 4.055359 2.685508 2.168864 3.428621 4.605276 8 H 1.089996 2.149676 3.423117 3.894615 3.402101 9 H 2.150697 1.088730 2.169985 3.424794 3.896870 10 C 3.753360 2.501604 1.454921 2.468952 3.761017 11 C 4.251146 3.749656 2.450555 1.468309 2.526413 12 H 3.415141 3.897411 3.431488 2.170276 1.089214 13 H 2.165614 3.405139 3.906077 3.422160 2.153665 14 S 4.638570 3.702099 2.750171 3.103428 4.211037 15 H 4.855507 4.599717 3.419412 2.192167 2.727072 16 H 4.916549 4.205194 2.807365 2.198460 3.405134 17 H 4.585243 3.393083 2.180649 2.802560 4.200571 18 O 4.769431 4.101992 2.889305 2.474507 3.511279 19 O 4.426331 3.642045 3.216208 3.756703 4.546772 6 7 8 9 10 6 C 0.000000 7 H 4.851339 0.000000 8 H 2.165119 4.755637 0.000000 9 H 3.419589 2.449460 2.486329 0.000000 10 C 4.254472 1.088962 4.637921 2.722933 0.000000 11 C 3.774400 3.859610 5.337908 4.609655 2.771280 12 H 2.151003 5.554162 4.305370 4.985932 4.627746 13 H 1.087909 5.916344 2.476606 4.306714 5.339447 14 S 4.857917 2.635707 5.511508 4.034884 2.070992 15 H 4.087391 4.938545 5.921793 5.539087 3.852502 16 H 4.598987 3.748943 5.997150 4.926949 2.710848 17 H 4.915067 1.777659 5.521109 3.655896 1.090803 18 O 4.531584 3.633099 5.781135 4.766849 2.686126 19 O 4.834752 3.059561 5.092813 3.807948 2.852385 11 12 13 14 15 11 C 0.000000 12 H 2.759872 0.000000 13 H 4.665495 2.491159 0.000000 14 S 2.848469 4.842338 5.831212 0.000000 15 H 1.094212 2.514381 4.797311 3.616472 0.000000 16 H 1.096914 3.667943 5.535215 3.127850 1.819227 17 H 2.665179 4.923604 5.994429 2.540385 3.724789 18 O 1.621752 3.840659 5.433619 1.589044 2.125130 19 O 3.915528 5.261585 5.705246 1.443544 4.601714 16 17 18 19 16 H 0.000000 17 H 2.176264 0.000000 18 O 2.105814 2.784108 0.000000 19 O 4.406596 3.657262 2.726703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328021 0.8404836 0.7049222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2017695304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456484148007E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.92D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002692695 0.002556864 -0.000186740 2 6 -0.001150821 0.001637654 0.002961664 3 6 0.000657377 -0.003388317 -0.007156040 4 6 -0.002101370 -0.005435793 -0.007720543 5 6 -0.003528687 0.001192200 0.004128634 6 6 0.000646590 -0.002003832 0.002567836 7 1 -0.000887843 -0.000121312 -0.001520730 8 1 -0.000081386 -0.000033204 0.000016257 9 1 0.000107011 0.000035267 0.000063659 10 6 -0.019627004 0.000306452 -0.023174276 11 6 -0.034956638 -0.018517155 -0.022316810 12 1 -0.000217821 0.000002496 0.000197676 13 1 -0.000126324 0.000251299 0.000053244 14 16 0.015133187 -0.007531378 0.033658446 15 1 -0.001482797 -0.001024570 -0.001412504 16 1 0.001679278 0.000869073 0.000015021 17 1 0.000626470 -0.000700285 0.000197727 18 8 0.036830213 0.028079729 0.017737974 19 8 0.005787869 0.003824812 0.001889504 ------------------------------------------------------------------- Cartesian Forces: Max 0.036830213 RMS 0.011202629 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 = 0.000007452 at pt 29 Maximum DWI gradient std dev = 0.002565620 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 2.92463 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570744 -1.143311 -0.214821 2 6 0 1.459737 -1.377576 0.578011 3 6 0 0.547844 -0.329163 0.856362 4 6 0 0.802050 0.959059 0.338332 5 6 0 1.949905 1.186279 -0.456159 6 6 0 2.822341 0.144884 -0.734223 7 1 0 -0.925069 -1.621828 1.787644 8 1 0 3.255939 -1.956590 -0.453532 9 1 0 1.257428 -2.375419 0.963508 10 6 0 -0.771013 -0.607488 1.419302 11 6 0 -0.317185 1.919280 0.403820 12 1 0 2.129429 2.178499 -0.867782 13 1 0 3.696256 0.306697 -1.361755 14 16 0 -1.984758 -0.281078 -0.196305 15 1 0 -0.192725 2.848069 -0.165504 16 1 0 -0.739336 2.108691 1.400727 17 1 0 -1.143617 0.099420 2.163817 18 8 0 -1.542633 1.254744 -0.337023 19 8 0 -1.752914 -1.357083 -1.132537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384846 0.000000 3 C 2.429484 1.417109 0.000000 4 C 2.802537 2.439233 1.411556 0.000000 5 C 2.422948 2.807690 2.446436 1.414361 0.000000 6 C 1.411569 2.428278 2.815674 2.427927 1.386711 7 H 4.057037 2.685176 2.169733 3.427013 4.602781 8 H 1.089907 2.150739 3.420251 3.892252 3.403433 9 H 2.152056 1.088682 2.168445 3.423003 3.896238 10 C 3.758298 2.505404 1.460737 2.469229 3.760100 11 C 4.254682 3.749274 2.451238 1.476144 2.533091 12 H 3.414021 3.896726 3.429642 2.168797 1.089110 13 H 2.164431 3.406095 3.903442 3.419401 2.154881 14 S 4.636419 3.696812 2.743081 3.096784 4.207402 15 H 4.854926 4.597773 3.418692 2.193579 2.727065 16 H 4.913465 4.203193 2.810034 2.196863 3.395715 17 H 4.582442 3.387292 2.180404 2.803033 4.197073 18 O 4.762927 4.096415 2.881497 2.457859 3.495239 19 O 4.425146 3.639715 3.210269 3.749108 4.542801 6 7 8 9 10 6 C 0.000000 7 H 4.850172 0.000000 8 H 2.164021 4.755603 0.000000 9 H 3.418065 2.451610 2.485451 0.000000 10 C 4.256282 1.090089 4.641543 2.729084 0.000000 11 C 3.781567 3.850187 5.340846 4.608372 2.760747 12 H 2.152569 5.551912 4.305762 4.985195 4.626558 13 H 1.087983 5.915621 2.478148 4.306794 5.341022 14 S 4.855822 2.618511 5.508031 4.030285 2.046926 15 H 4.089165 4.932656 5.921232 5.537367 3.845375 16 H 4.593483 3.755126 5.993914 4.928028 2.716427 17 H 4.912182 1.775378 5.516682 3.651108 1.092179 18 O 4.521345 3.629086 5.775165 4.765480 2.673572 19 O 4.831927 3.046781 5.090095 3.806911 2.835120 11 12 13 14 15 11 C 0.000000 12 H 2.769492 0.000000 13 H 4.671766 2.490502 0.000000 14 S 2.825336 4.840137 5.829037 0.000000 15 H 1.096480 2.516727 4.797266 3.606091 0.000000 16 H 1.099050 3.657980 5.527474 3.132504 1.816189 17 H 2.663169 4.921990 5.991410 2.534260 3.726259 18 O 1.578664 3.823489 5.421700 1.604377 2.095318 19 O 3.893105 5.257663 5.702119 1.445015 4.588316 16 17 18 19 16 H 0.000000 17 H 2.186989 0.000000 18 O 2.096256 2.783557 0.000000 19 O 4.410936 3.654942 2.738375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392642 0.8431385 0.7060510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5009125855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512015798500E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.55D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002546978 0.002248881 0.000238710 2 6 -0.000818464 0.001176474 0.002740961 3 6 -0.000505776 -0.003748334 -0.007120477 4 6 -0.003008922 -0.004856504 -0.007922717 5 6 -0.003149636 0.001156483 0.003764987 6 6 0.000592466 -0.001417899 0.002669048 7 1 -0.000932994 -0.000173307 -0.001565470 8 1 -0.000044653 -0.000015884 0.000042200 9 1 0.000147524 0.000013368 0.000095275 10 6 -0.018057567 -0.000185475 -0.022332264 11 6 -0.029478564 -0.016056306 -0.019799385 12 1 -0.000190760 0.000024441 0.000216767 13 1 -0.000110247 0.000256225 0.000084891 14 16 0.014612514 -0.007028968 0.033552198 15 1 -0.001161551 -0.000844266 -0.001249515 16 1 0.001468668 0.000740409 -0.000195035 17 1 0.000450864 -0.000703932 -0.000009958 18 8 0.031593634 0.024861167 0.014660642 19 8 0.006046486 0.004553426 0.002129143 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552198 RMS 0.010132844 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 = 0.000007446 at pt 29 Maximum DWI gradient std dev = 0.002800888 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 3.19047 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572323 -1.141961 -0.214517 2 6 0 1.459309 -1.376973 0.579682 3 6 0 0.547180 -0.331633 0.851759 4 6 0 0.799901 0.956050 0.333226 5 6 0 1.948011 1.186993 -0.453889 6 6 0 2.822705 0.144167 -0.732474 7 1 0 -0.932256 -1.623388 1.775617 8 1 0 3.255793 -1.956616 -0.453069 9 1 0 1.258710 -2.375410 0.964388 10 6 0 -0.782033 -0.607819 1.405337 11 6 0 -0.334012 1.910032 0.392044 12 1 0 2.128112 2.178785 -0.866038 13 1 0 3.695531 0.308662 -1.360947 14 16 0 -1.981345 -0.282695 -0.188277 15 1 0 -0.200245 2.842258 -0.174300 16 1 0 -0.729316 2.114043 1.399422 17 1 0 -1.140942 0.094233 2.163300 18 8 0 -1.528965 1.265745 -0.330866 19 8 0 -1.749932 -1.354702 -1.131460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387365 0.000000 3 C 2.427917 1.413769 0.000000 4 C 2.800562 2.436915 1.410982 0.000000 5 C 2.423033 2.807315 2.444027 1.411043 0.000000 6 C 1.408935 2.427853 2.813218 2.426233 1.389311 7 H 4.058876 2.685249 2.170455 3.425545 4.600529 8 H 1.089818 2.151724 3.417563 3.890153 3.404787 9 H 2.153321 1.088630 2.167022 3.421622 3.895813 10 C 3.763102 2.509366 1.466129 2.469337 3.759150 11 C 4.257859 3.749082 2.452121 1.483004 2.538901 12 H 3.413087 3.896258 3.428173 2.167363 1.089016 13 H 2.163379 3.407066 3.901047 3.416725 2.155933 14 S 4.634104 3.691248 2.734503 3.088978 4.203614 15 H 4.854148 4.596142 3.418337 2.194461 2.726367 16 H 4.909906 4.201101 2.812598 2.194590 3.385596 17 H 4.579359 3.381361 2.179738 2.803350 4.193499 18 O 4.757220 4.091802 2.874125 2.441423 3.480043 19 O 4.423565 3.636994 3.202585 3.739856 4.538072 6 7 8 9 10 6 C 0.000000 7 H 4.849175 0.000000 8 H 2.163082 4.755821 0.000000 9 H 3.416679 2.454375 2.484535 0.000000 10 C 4.257917 1.091354 4.645101 2.735589 0.000000 11 C 3.787834 3.841513 5.343397 4.607532 2.750829 12 H 2.154059 5.549839 4.306246 4.984678 4.625284 13 H 1.088054 5.915003 2.479738 4.306916 5.342363 14 S 4.853582 2.599024 5.504521 4.025674 2.020806 15 H 4.090169 4.927475 5.920398 5.536174 3.838850 16 H 4.587183 3.761795 5.990249 4.929167 2.722380 17 H 4.909023 1.773152 5.512046 3.646211 1.093710 18 O 4.511791 3.624973 5.769961 4.765168 2.661306 19 O 4.828540 3.031812 5.087219 3.806094 2.816025 11 12 13 14 15 11 C 0.000000 12 H 2.777958 0.000000 13 H 4.677027 2.489799 0.000000 14 S 2.803307 4.837963 5.826816 0.000000 15 H 1.098948 2.517924 4.796281 3.596922 0.000000 16 H 1.101225 3.647107 5.518905 3.135717 1.812958 17 H 2.661881 4.920260 5.988136 2.525523 3.728395 18 O 1.538056 3.807132 5.410400 1.619459 2.067704 19 O 3.870966 5.253114 5.698466 1.446494 4.575167 16 17 18 19 16 H 0.000000 17 H 2.198313 0.000000 18 O 2.086371 2.782781 0.000000 19 O 4.413526 3.650441 2.748913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461568 0.8459362 0.7071710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8165966635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 0.000010 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560147567594E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002324452 0.001902045 0.000718601 2 6 -0.000480528 0.000665242 0.002407366 3 6 -0.001627422 -0.003918807 -0.007069650 4 6 -0.003666071 -0.004370016 -0.007847158 5 6 -0.002676072 0.001034944 0.003235575 6 6 0.000538186 -0.000771482 0.002724354 7 1 -0.000928426 -0.000233018 -0.001550895 8 1 0.000005093 0.000010516 0.000080052 9 1 0.000184103 -0.000005877 0.000132842 10 6 -0.015918331 -0.000784430 -0.020712018 11 6 -0.022073767 -0.012246833 -0.016108251 12 1 -0.000154391 0.000046776 0.000239060 13 1 -0.000080807 0.000253517 0.000127757 14 16 0.013382369 -0.006304454 0.032456742 15 1 -0.000774935 -0.000617129 -0.001050359 16 1 0.001213416 0.000599399 -0.000332643 17 1 0.000275270 -0.000700799 -0.000185329 18 8 0.024217839 0.020167641 0.010421271 19 8 0.006240022 0.005272764 0.002312685 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456742 RMS 0.008623920 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 = 0.000007031 at pt 29 Maximum DWI gradient std dev = 0.003443808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.45617 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574077 -1.140574 -0.213739 2 6 0 1.459041 -1.376649 0.581432 3 6 0 0.545506 -0.334759 0.846109 4 6 0 0.796851 0.952691 0.327095 5 6 0 1.946091 1.187739 -0.451572 6 6 0 2.823122 0.143799 -0.730288 7 1 0 -0.940790 -1.625905 1.761201 8 1 0 3.256157 -1.956350 -0.452054 9 1 0 1.260608 -2.375566 0.965855 10 6 0 -0.793730 -0.608752 1.389698 11 6 0 -0.348398 1.902054 0.380770 12 1 0 2.126876 2.179345 -0.863660 13 1 0 3.694999 0.311023 -1.359478 14 16 0 -1.977625 -0.284448 -0.178836 15 1 0 -0.205703 2.837361 -0.183147 16 1 0 -0.719419 2.119335 1.396783 17 1 0 -1.139209 0.087864 2.161276 18 8 0 -1.516953 1.276217 -0.326036 19 8 0 -1.746139 -1.351342 -1.130047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389724 0.000000 3 C 2.426461 1.410722 0.000000 4 C 2.798712 2.434956 1.410701 0.000000 5 C 2.423216 2.807206 2.442051 1.407949 0.000000 6 C 1.406578 2.427569 2.810975 2.424488 1.391646 7 H 4.060815 2.685735 2.171066 3.424210 4.598591 8 H 1.089733 2.152620 3.415028 3.888159 3.406108 9 H 2.154495 1.088573 2.165780 3.420581 3.895655 10 C 3.767753 2.513550 1.471093 2.469246 3.758227 11 C 4.260502 3.749266 2.453352 1.488545 2.543170 12 H 3.412366 3.896073 3.427062 2.165997 1.088936 13 H 2.162480 3.408061 3.898840 3.414019 2.156758 14 S 4.631647 3.685320 2.723827 3.079642 4.199674 15 H 4.853048 4.594980 3.418483 2.194868 2.724614 16 H 4.905905 4.199094 2.815289 2.191886 3.374793 17 H 4.575832 3.375145 2.178654 2.803653 4.189960 18 O 4.752895 4.088733 2.867560 2.425889 3.466447 19 O 4.421346 3.633590 3.192220 3.728087 4.532088 6 7 8 9 10 6 C 0.000000 7 H 4.848340 0.000000 8 H 2.162304 4.756265 0.000000 9 H 3.415487 2.457788 2.483631 0.000000 10 C 4.259377 1.092813 4.648618 2.742549 0.000000 11 C 3.792684 3.834450 5.345437 4.607521 2.742335 12 H 2.155457 5.548008 4.306816 4.984451 4.623964 13 H 1.088123 5.914462 2.481326 4.307109 5.343467 14 S 4.851254 2.576485 5.501125 4.021099 1.991752 15 H 4.090040 4.923574 5.919160 5.535782 3.833447 16 H 4.580041 3.769433 5.986202 4.930552 2.729109 17 H 4.905541 1.770997 5.507045 3.640966 1.095428 18 O 4.503559 3.620888 5.766103 4.766481 2.649510 19 O 4.824251 3.013849 5.084159 3.805570 2.794214 11 12 13 14 15 11 C 0.000000 12 H 2.784327 0.000000 13 H 4.680695 2.489070 0.000000 14 S 2.783582 4.835927 5.824702 0.000000 15 H 1.101438 2.517342 4.793915 3.589627 0.000000 16 H 1.103245 3.635189 5.509451 3.137489 1.809874 17 H 2.662117 4.918519 5.984569 2.513499 3.731955 18 O 1.502254 3.792383 5.400374 1.633880 2.043762 19 O 3.849783 5.247567 5.694038 1.447981 4.562324 16 17 18 19 16 H 0.000000 17 H 2.210780 0.000000 18 O 2.077261 2.782371 0.000000 19 O 4.414139 3.643141 2.757358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536255 0.8489054 0.7082556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1454829776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599056846219E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002051582 0.001547358 0.001225800 2 6 -0.000181349 0.000138730 0.001954986 3 6 -0.002580344 -0.003904255 -0.006995360 4 6 -0.003939699 -0.003957462 -0.007440973 5 6 -0.002108529 0.000821539 0.002548495 6 6 0.000517318 -0.000142473 0.002718348 7 1 -0.000853543 -0.000300522 -0.001458400 8 1 0.000068581 0.000045550 0.000133811 9 1 0.000211547 -0.000020689 0.000172031 10 6 -0.013181885 -0.001480805 -0.018148108 11 6 -0.013660983 -0.007541618 -0.011709037 12 1 -0.000108289 0.000066618 0.000261295 13 1 -0.000034322 0.000240100 0.000181627 14 16 0.011217654 -0.005375265 0.030151078 15 1 -0.000368384 -0.000371102 -0.000828631 16 1 0.000936593 0.000466990 -0.000384412 17 1 0.000126780 -0.000695278 -0.000296595 18 8 0.015522714 0.014561276 0.005534758 19 8 0.006364557 0.005901307 0.002379288 ------------------------------------------------------------------- Cartesian Forces: Max 0.030151078 RMS 0.006893947 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 = 0.000005827 at pt 33 Maximum DWI gradient std dev = 0.004462188 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.72151 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.576096 -1.139112 -0.212187 2 6 0 1.458963 -1.376768 0.583191 3 6 0 0.542462 -0.338766 0.838790 4 6 0 0.792780 0.948710 0.319644 5 6 0 1.944208 1.188453 -0.449318 6 6 0 2.823694 0.143918 -0.727457 7 1 0 -0.950518 -1.630045 1.743952 8 1 0 3.257516 -1.955519 -0.449916 9 1 0 1.263354 -2.375931 0.968234 10 6 0 -0.805943 -0.610755 1.372367 11 6 0 -0.358703 1.896532 0.370549 12 1 0 2.125886 2.180287 -0.860299 13 1 0 3.695010 0.313875 -1.356810 14 16 0 -1.973800 -0.286343 -0.167590 15 1 0 -0.208061 2.833918 -0.192039 16 1 0 -0.709760 2.124762 1.392912 17 1 0 -1.138419 0.079573 2.157859 18 8 0 -1.507994 1.285553 -0.323455 19 8 0 -1.741076 -1.346495 -1.128211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391796 0.000000 3 C 2.425031 1.408103 0.000000 4 C 2.796795 2.433332 1.410591 0.000000 5 C 2.423442 2.807472 2.440597 1.405193 0.000000 6 C 1.404626 2.427504 2.808939 2.422545 1.393524 7 H 4.062573 2.686468 2.171568 3.423115 4.597151 8 H 1.089664 2.153383 3.412649 3.886090 3.407248 9 H 2.155553 1.088507 2.164829 3.419846 3.895876 10 C 3.772024 2.517811 1.475425 2.469023 3.757528 11 C 4.262366 3.750149 2.455179 1.492270 2.544987 12 H 3.411913 3.896292 3.426334 2.164768 1.088874 13 H 2.161782 3.409074 3.896814 3.411224 2.157251 14 S 4.629337 3.679207 2.710558 3.068667 4.195853 15 H 4.851485 4.594543 3.419330 2.194883 2.721399 16 H 4.901639 4.197585 2.818524 2.189207 3.363634 17 H 4.571645 3.368516 2.177225 2.804275 4.186834 18 O 4.750913 4.088128 2.862445 2.412591 3.455860 19 O 4.418154 3.629058 3.177917 3.712772 4.524177 6 7 8 9 10 6 C 0.000000 7 H 4.847626 0.000000 8 H 2.161681 4.756736 0.000000 9 H 3.414626 2.461567 2.482857 0.000000 10 C 4.260641 1.094499 4.651968 2.749757 0.000000 11 C 3.795382 3.830564 5.346821 4.608930 2.736814 12 H 2.156707 5.546621 4.307423 4.984638 4.622806 13 H 1.088191 5.913922 2.482742 4.307416 5.344336 14 S 4.849178 2.550811 5.498411 4.016920 1.959745 15 H 4.088314 4.922018 5.917384 5.536589 3.830222 16 H 4.572199 3.778857 5.981972 4.932521 2.737284 17 H 4.901788 1.769017 5.501485 3.634999 1.097311 18 O 4.497785 3.617411 5.764601 4.770251 2.639067 19 O 4.818617 2.992441 5.081035 3.805446 2.769238 11 12 13 14 15 11 C 0.000000 12 H 2.787236 0.000000 13 H 4.682003 2.488406 0.000000 14 S 2.768226 4.834412 5.823222 0.000000 15 H 1.103581 2.514183 4.789704 3.585312 0.000000 16 H 1.104788 3.622283 5.499298 3.137896 1.807394 17 H 2.665290 4.917109 5.980788 2.497894 3.738181 18 O 1.475061 3.780718 5.392886 1.646854 2.025963 19 O 3.830726 5.240550 5.688596 1.449440 4.549990 16 17 18 19 16 H 0.000000 17 H 2.225239 0.000000 18 O 2.070595 2.783504 0.000000 19 O 4.412403 3.632510 2.762180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616467 0.8519772 0.7092212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4709801549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000040 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628650562549E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001786525 0.001219738 0.001700658 2 6 0.000022831 -0.000344579 0.001385543 3 6 -0.003162510 -0.003707774 -0.006827898 4 6 -0.003758558 -0.003538471 -0.006684284 5 6 -0.001479593 0.000531999 0.001755832 6 6 0.000582611 0.000347428 0.002631733 7 1 -0.000689290 -0.000371118 -0.001270036 8 1 0.000143129 0.000084469 0.000205703 9 1 0.000221797 -0.000029836 0.000200725 10 6 -0.009885770 -0.002227438 -0.014499699 11 6 -0.006211974 -0.003121944 -0.007667519 12 1 -0.000054818 0.000078006 0.000273368 13 1 0.000031136 0.000212700 0.000242332 14 16 0.007966144 -0.004207861 0.026412836 15 1 -0.000029556 -0.000162552 -0.000617886 16 1 0.000668102 0.000363530 -0.000366025 17 1 0.000044315 -0.000688629 -0.000304317 18 8 0.007417340 0.009244920 0.001187915 19 8 0.006388138 0.006317412 0.002241019 ------------------------------------------------------------------- Cartesian Forces: Max 0.026412836 RMS 0.005289863 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 = 0.000003848 at pt 33 Maximum DWI gradient std dev = 0.004966522 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26469 NET REACTION COORDINATE UP TO THIS POINT = 3.98619 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578497 -1.137583 -0.209525 2 6 0 1.459065 -1.377537 0.584678 3 6 0 0.537951 -0.343726 0.829398 4 6 0 0.787845 0.944044 0.310923 5 6 0 1.942561 1.188981 -0.447417 6 6 0 2.824646 0.144587 -0.723846 7 1 0 -0.960050 -1.636598 1.724774 8 1 0 3.260603 -1.953802 -0.445742 9 1 0 1.266995 -2.376556 0.971662 10 6 0 -0.817449 -0.614442 1.354935 11 6 0 -0.363948 1.894298 0.361666 12 1 0 2.125453 2.181615 -0.855817 13 1 0 3.696232 0.317127 -1.352233 14 16 0 -1.970635 -0.288192 -0.154859 15 1 0 -0.206779 2.832226 -0.200974 16 1 0 -0.700816 2.130489 1.387883 17 1 0 -1.137906 0.068649 2.154216 18 8 0 -1.503292 1.293172 -0.323715 19 8 0 -1.734357 -1.339734 -1.126046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393365 0.000000 3 C 2.423509 1.406095 0.000000 4 C 2.794723 2.432122 1.410537 0.000000 5 C 2.423614 2.808203 2.439749 1.403012 0.000000 6 C 1.403238 2.427738 2.807132 2.420421 1.394720 7 H 4.063477 2.686829 2.171918 3.422547 4.596462 8 H 1.089624 2.153923 3.410449 3.883888 3.407979 9 H 2.156453 1.088432 2.164288 3.419436 3.896565 10 C 3.775402 2.521533 1.478711 2.468969 3.757454 11 C 4.263396 3.752068 2.457834 1.494049 2.544027 12 H 3.411747 3.897007 3.425997 2.163806 1.088835 13 H 2.161318 3.410048 3.894994 3.408494 2.157355 14 S 4.628073 3.673749 2.695339 3.056889 4.192939 15 H 4.849456 4.595040 3.420959 2.194663 2.716735 16 H 4.897541 4.197198 2.822798 2.187146 3.352941 17 H 4.566610 3.361423 2.175706 2.805809 4.184844 18 O 4.752117 4.090651 2.859331 2.402907 3.449647 19 O 4.413794 3.622975 3.158983 3.693511 4.513830 6 7 8 9 10 6 C 0.000000 7 H 4.846884 0.000000 8 H 2.161166 4.756645 0.000000 9 H 3.414262 2.464639 2.482383 0.000000 10 C 4.261727 1.096321 4.654764 2.756239 0.000000 11 C 3.795649 3.831531 5.347630 4.612186 2.736060 12 H 2.157723 5.546037 4.307946 4.985333 4.622340 13 H 1.088257 5.913204 2.483670 4.307854 5.345082 14 S 4.848274 2.524382 5.497701 4.014046 1.927630 15 H 4.084891 4.924055 5.915126 5.538817 3.830574 16 H 4.564219 3.790995 5.977998 4.935481 2.747605 17 H 4.898043 1.767462 5.495177 3.627811 1.099162 18 O 4.495598 3.615932 5.766492 4.776965 2.631964 19 O 4.811391 2.968982 5.078338 3.805718 2.742633 11 12 13 14 15 11 C 0.000000 12 H 2.786024 0.000000 13 H 4.680810 2.487989 0.000000 14 S 2.758896 4.834173 5.823530 0.000000 15 H 1.104977 2.508270 4.783787 3.584735 0.000000 16 H 1.105617 3.608962 5.489131 3.137278 1.805818 17 H 2.673059 4.916750 5.977108 2.480445 3.748503 18 O 1.459180 3.773626 5.389394 1.657598 2.016111 19 O 3.814482 5.231735 5.682222 1.450783 4.538117 16 17 18 19 16 H 0.000000 17 H 2.242654 0.000000 18 O 2.067519 2.788029 0.000000 19 O 4.408003 3.619312 2.762122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697828 0.8548641 0.7099207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7595596715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650736847591E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 0.001629071 0.000944719 0.002040228 2 6 0.000103486 -0.000698406 0.000746824 3 6 -0.003162678 -0.003341557 -0.006418468 4 6 -0.003231877 -0.003034514 -0.005714319 5 6 -0.000904262 0.000224019 0.001002946 6 6 0.000771899 0.000577067 0.002475148 7 1 -0.000451079 -0.000425186 -0.001001151 8 1 0.000216379 0.000115441 0.000286037 9 1 0.000206784 -0.000034083 0.000197468 10 6 -0.006404973 -0.002874592 -0.010082403 11 6 -0.001835711 -0.000436585 -0.005140142 12 1 -0.000005316 0.000072347 0.000258789 13 1 0.000106518 0.000174426 0.000298405 14 16 0.003975845 -0.002798565 0.021487922 15 1 0.000147472 -0.000049902 -0.000472546 16 1 0.000448983 0.000295327 -0.000326235 17 1 0.000059760 -0.000675319 -0.000194370 18 8 0.002089924 0.005537948 -0.001289548 19 8 0.006239772 0.006427415 0.001845415 ------------------------------------------------------------------- Cartesian Forces: Max 0.021487922 RMS 0.004021795 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 = 0.000002007 at pt 33 Maximum DWI gradient std dev = 0.004003438 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.25069 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581536 -1.136040 -0.205587 2 6 0 1.459290 -1.379054 0.585455 3 6 0 0.532528 -0.349445 0.818157 4 6 0 0.782431 0.938901 0.301234 5 6 0 1.941311 1.189140 -0.446157 6 6 0 2.826352 0.145649 -0.719402 7 1 0 -0.967108 -1.645994 1.705830 8 1 0 3.266124 -1.951085 -0.438619 9 1 0 1.271180 -2.377508 0.975598 10 6 0 -0.826467 -0.620217 1.340183 11 6 0 -0.365644 1.894471 0.353263 12 1 0 2.125782 2.183049 -0.850661 13 1 0 3.699437 0.320562 -1.345145 14 16 0 -1.969235 -0.289599 -0.141675 15 1 0 -0.203050 2.831544 -0.210636 16 1 0 -0.692893 2.136625 1.381525 17 1 0 -1.135947 0.054743 2.152664 18 8 0 -1.502433 1.299248 -0.326124 19 8 0 -1.725885 -1.330874 -1.123900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394360 0.000000 3 C 2.421821 1.404682 0.000000 4 C 2.792673 2.431426 1.410495 0.000000 5 C 2.423680 2.809304 2.439346 1.401506 0.000000 6 C 1.402379 2.428215 2.805500 2.418379 1.395289 7 H 4.062812 2.685871 2.172075 3.422785 4.596514 8 H 1.089617 2.154205 3.408414 3.881769 3.408255 9 H 2.157191 1.088351 2.164125 3.419388 3.897621 10 C 3.777560 2.523912 1.480776 2.469578 3.758376 11 C 4.264057 3.755032 2.461300 1.494623 2.541379 12 H 3.411771 3.898105 3.425922 2.163183 1.088810 13 H 2.161015 3.410890 3.893340 3.406146 2.157224 14 S 4.629261 3.670206 2.680237 3.045824 4.191867 15 H 4.847232 4.596332 3.423182 2.194375 2.711318 16 H 4.893990 4.198287 2.828353 2.185898 3.343229 17 H 4.560591 3.353680 2.174416 2.808862 4.184525 18 O 4.756464 4.095861 2.858081 2.396670 3.447594 19 O 4.408529 3.615184 3.136115 3.670767 4.500904 6 7 8 9 10 6 C 0.000000 7 H 4.845830 0.000000 8 H 2.160679 4.755207 0.000000 9 H 3.414368 2.465418 2.482267 0.000000 10 C 4.262807 1.098042 4.656678 2.760637 0.000000 11 C 3.794446 3.837459 5.348376 4.616958 2.740443 12 H 2.158477 5.546457 4.308274 4.986407 4.623189 13 H 1.088314 5.912059 2.483934 4.308348 5.346014 14 S 4.849830 2.501468 5.500699 4.013471 1.900298 15 H 4.080459 4.930007 5.912756 5.542087 3.835146 16 H 4.556639 3.806385 5.974622 4.939611 2.760385 17 H 4.894572 1.766543 5.487834 3.618783 1.100670 18 O 4.497091 3.617991 5.772041 4.786015 2.630182 19 O 4.802770 2.946595 5.076852 3.806013 2.717664 11 12 13 14 15 11 C 0.000000 12 H 2.782070 0.000000 13 H 4.678319 2.487924 0.000000 14 S 2.754384 4.835888 5.827047 0.000000 15 H 1.105678 2.500727 4.777191 3.586879 0.000000 16 H 1.105917 3.595795 5.479542 3.136200 1.804947 17 H 2.686226 4.918183 5.973799 2.465144 3.763789 18 O 1.451946 3.770967 5.390332 1.666241 2.012378 19 O 3.799358 5.220887 5.675413 1.451978 4.525351 16 17 18 19 16 H 0.000000 17 H 2.263887 0.000000 18 O 2.067031 2.797766 0.000000 19 O 4.400884 3.606084 2.757521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775636 0.8571723 0.7102383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9861256294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000218 -0.000119 -0.000149 Rot= 1.000000 -0.000040 0.000073 -0.000016 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) = -0.667484338948E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 0.001640758 0.000709430 0.002173919 2 6 0.000127235 -0.000874208 0.000131415 3 6 -0.002626765 -0.002852906 -0.005640312 4 6 -0.002606364 -0.002490470 -0.004780889 5 6 -0.000495952 -0.000048650 0.000422544 6 6 0.001048177 0.000569577 0.002308262 7 1 -0.000209924 -0.000433303 -0.000718565 8 1 0.000270297 0.000128496 0.000349719 9 1 0.000168019 -0.000037686 0.000148810 10 6 -0.003410548 -0.003195474 -0.005865509 11 6 -0.000360798 0.000373854 -0.004047292 12 1 0.000024128 0.000047690 0.000208879 13 1 0.000171623 0.000138410 0.000338325 14 16 0.000232528 -0.001332344 0.016354257 15 1 0.000167577 -0.000030364 -0.000411792 16 1 0.000302747 0.000244694 -0.000301964 17 1 0.000146859 -0.000644701 -0.000031404 18 8 -0.000429938 0.003437291 -0.001915194 19 8 0.005840341 0.006290663 0.001276790 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354257 RMS 0.003060418 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 = 0.000001027 at pt 33 Maximum DWI gradient std dev = 0.003717319 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26467 NET REACTION COORDINATE UP TO THIS POINT = 4.51536 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585624 -1.134585 -0.200464 2 6 0 1.459665 -1.381228 0.585132 3 6 0 0.527161 -0.355552 0.806009 4 6 0 0.776904 0.933523 0.290842 5 6 0 1.940466 1.188759 -0.445697 6 6 0 2.829218 0.146846 -0.714061 7 1 0 -0.970281 -1.657738 1.689004 8 1 0 3.274393 -1.947598 -0.428276 9 1 0 1.275269 -2.378923 0.978753 10 6 0 -0.831973 -0.627811 1.330037 11 6 0 -0.366173 1.895268 0.344225 12 1 0 2.126664 2.184064 -0.845896 13 1 0 3.705120 0.324123 -1.335268 14 16 0 -1.970300 -0.290194 -0.129038 15 1 0 -0.198971 2.830487 -0.222134 16 1 0 -0.685851 2.143025 1.373629 17 1 0 -1.130921 0.038288 2.154946 18 8 0 -1.504367 1.304135 -0.329353 19 8 0 -1.715996 -1.319906 -1.122217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420155 1.403696 0.000000 4 C 2.791043 2.431223 1.410491 0.000000 5 C 2.423695 2.810447 2.439077 1.400540 0.000000 6 C 1.401851 2.428701 2.804012 2.416751 1.395522 7 H 4.060571 2.683213 2.172026 3.423762 4.596949 8 H 1.089629 2.154300 3.406663 3.880135 3.408284 9 H 2.157767 1.088271 2.164148 3.419633 3.898705 10 C 3.778786 2.524704 1.481882 2.471068 3.760263 11 C 4.264950 3.758610 2.465255 1.494800 2.538448 12 H 3.411840 3.899235 3.425909 2.162840 1.088788 13 H 2.160760 3.411485 3.891844 3.404417 2.157067 14 S 4.634063 3.669476 2.667563 3.036596 4.193050 15 H 4.845228 4.597967 3.425667 2.194071 2.706001 16 H 4.891118 4.200634 2.834868 2.185170 3.334383 17 H 4.553712 3.345218 2.173471 2.813561 4.185731 18 O 4.763611 4.102798 2.858446 2.392946 3.448728 19 O 4.403170 3.606054 3.111235 3.645440 4.485621 6 7 8 9 10 6 C 0.000000 7 H 4.844320 0.000000 8 H 2.160220 4.752278 0.000000 9 H 3.414658 2.463140 2.482391 0.000000 10 C 4.264124 1.099425 4.657869 2.762293 0.000000 11 C 3.793082 3.846717 5.349589 4.622301 2.748586 12 H 2.158985 5.547632 4.308401 4.987491 4.625458 13 H 1.088361 5.910446 2.483723 4.308750 5.347453 14 S 4.854753 2.485054 5.508478 4.015433 1.881137 15 H 4.076009 4.938778 5.910740 5.545581 3.843144 16 H 4.549603 3.824416 5.971900 4.944687 2.775029 17 H 4.891389 1.766186 5.479377 3.607782 1.101605 18 O 4.501919 3.623769 5.781012 4.796085 2.634029 19 O 4.793425 2.928000 5.077355 3.805687 2.697044 11 12 13 14 15 11 C 0.000000 12 H 2.777414 0.000000 13 H 4.675962 2.488049 0.000000 14 S 2.751989 4.839519 5.834618 0.000000 15 H 1.106053 2.493094 4.771043 3.589558 0.000000 16 H 1.106006 3.583045 5.470571 3.135024 1.804471 17 H 2.704057 4.921510 5.970812 2.455411 3.783572 18 O 1.448665 3.771667 5.395465 1.673053 2.011294 19 O 3.782832 5.207705 5.668926 1.453059 4.509687 16 17 18 19 16 H 0.000000 17 H 2.288768 0.000000 18 O 2.067330 2.813107 0.000000 19 O 4.391166 3.595386 2.749366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849726 0.8585789 0.7101310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1460087894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680560647866E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764744 0.000502013 0.002125811 2 6 0.000186720 -0.000897900 -0.000356778 3 6 -0.001877215 -0.002336263 -0.004581315 4 6 -0.002040313 -0.002035023 -0.004012743 5 6 -0.000255364 -0.000277899 0.000018405 6 6 0.001328765 0.000467069 0.002179499 7 1 -0.000042829 -0.000385595 -0.000491627 8 1 0.000293941 0.000125406 0.000374936 9 1 0.000120093 -0.000045464 0.000069590 10 6 -0.001404200 -0.003060871 -0.002843724 11 6 -0.000181994 0.000241248 -0.003576840 12 1 0.000027725 0.000013827 0.000134068 13 1 0.000212953 0.000115432 0.000359170 14 16 -0.002303430 -0.000175474 0.012112172 15 1 0.000114268 -0.000058466 -0.000396048 16 1 0.000217339 0.000197139 -0.000287310 17 1 0.000228848 -0.000583354 0.000087130 18 8 -0.001562028 0.002155707 -0.001619686 19 8 0.005171978 0.006038469 0.000705293 ------------------------------------------------------------------- Cartesian Forces: Max 0.012112172 RMS 0.002404260 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 = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003719184 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26471 NET REACTION COORDINATE UP TO THIS POINT = 4.78007 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590977 -1.133337 -0.194523 2 6 0 1.460345 -1.383806 0.583638 3 6 0 0.522699 -0.361597 0.794313 4 6 0 0.771633 0.928084 0.280152 5 6 0 1.939952 1.187714 -0.446102 6 6 0 2.833443 0.148010 -0.707870 7 1 0 -0.970130 -1.670194 1.675095 8 1 0 3.284951 -1.943802 -0.415564 9 1 0 1.278710 -2.380921 0.979831 10 6 0 -0.834311 -0.636106 1.324288 11 6 0 -0.366834 1.895446 0.334302 12 1 0 2.127518 2.184155 -0.842769 13 1 0 3.713201 0.327896 -1.322911 14 16 0 -1.973567 -0.289951 -0.117517 15 1 0 -0.196016 2.828072 -0.235793 16 1 0 -0.679426 2.149246 1.364467 17 1 0 -1.122952 0.021012 2.160496 18 8 0 -1.508522 1.307813 -0.332275 19 8 0 -1.705616 -1.307179 -1.121330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395205 0.000000 3 C 2.418916 1.403023 0.000000 4 C 2.790123 2.431309 1.410534 0.000000 5 C 2.423717 2.811245 2.438770 1.399936 0.000000 6 C 1.401487 2.428961 2.802818 2.415732 1.395647 7 H 4.057730 2.679647 2.171806 3.425004 4.597357 8 H 1.089638 2.154341 3.405468 3.879241 3.408276 9 H 2.158151 1.088209 2.164171 3.419969 3.899446 10 C 3.779765 2.524493 1.482466 2.473048 3.762597 11 C 4.266360 3.762212 2.469235 1.494934 2.535976 12 H 3.411858 3.900013 3.425834 2.162658 1.088771 13 H 2.160520 3.411775 3.890673 3.403360 2.156964 14 S 4.642445 3.671497 2.658555 3.029501 4.196081 15 H 4.843738 4.599447 3.428069 2.193741 2.701364 16 H 4.888900 4.203662 2.841569 2.184616 3.326236 17 H 4.546637 3.336678 2.172790 2.819207 4.187712 18 O 4.773268 4.110703 2.860418 2.391311 3.452442 19 O 4.398853 3.596679 3.086941 3.619021 4.468847 6 7 8 9 10 6 C 0.000000 7 H 4.842681 0.000000 8 H 2.159857 4.748835 0.000000 9 H 3.414824 2.458822 2.482580 0.000000 10 C 4.265785 1.100387 4.658913 2.761863 0.000000 11 C 3.792284 3.856875 5.351416 4.627292 2.758145 12 H 2.159262 5.548971 4.308385 4.988213 4.628438 13 H 1.088397 5.908807 2.483402 4.308950 5.349470 14 S 4.862887 2.474958 5.520514 4.019159 1.869901 15 H 4.072248 4.948247 5.909334 5.548528 3.852506 16 H 4.543101 3.843062 5.969743 4.950218 2.789945 17 H 4.888426 1.766111 5.470484 3.596003 1.101981 18 O 4.509864 3.631519 5.792868 4.805938 2.641512 19 O 4.784515 2.914226 5.080271 3.804472 2.681522 11 12 13 14 15 11 C 0.000000 12 H 2.773200 0.000000 13 H 4.674425 2.488097 0.000000 14 S 2.749853 4.844181 5.845857 0.000000 15 H 1.106335 2.486334 4.765993 3.591065 0.000000 16 H 1.106060 3.571000 5.462095 3.133810 1.804250 17 H 2.724005 4.925885 5.967971 2.451446 3.805390 18 O 1.446751 3.774833 5.404442 1.677867 2.010763 19 O 3.764041 5.192295 5.663717 1.454026 4.490364 16 17 18 19 16 H 0.000000 17 H 2.315116 0.000000 18 O 2.067449 2.831684 0.000000 19 O 4.379398 3.588032 2.738546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923358 0.8589628 0.7096272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2491049030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691276940877E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878337 0.000345187 0.001984167 2 6 0.000289556 -0.000837600 -0.000643467 3 6 -0.001219710 -0.001891778 -0.003538113 4 6 -0.001581509 -0.001719041 -0.003409567 5 6 -0.000122352 -0.000458427 -0.000258276 6 6 0.001546463 0.000375393 0.002083789 7 1 0.000031883 -0.000307359 -0.000339165 8 1 0.000290462 0.000113738 0.000364038 9 1 0.000081102 -0.000055948 -0.000005445 10 6 -0.000371744 -0.002592723 -0.001247946 11 6 -0.000277948 -0.000089325 -0.003256820 12 1 0.000014950 -0.000016503 0.000056587 13 1 0.000231416 0.000104155 0.000364552 14 16 -0.003430458 0.000425848 0.009195446 15 1 0.000055915 -0.000093359 -0.000385769 16 1 0.000171775 0.000155515 -0.000271763 17 1 0.000257757 -0.000489056 0.000126538 18 8 -0.002173069 0.001303393 -0.001055354 19 8 0.004327171 0.005727890 0.000236568 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195446 RMS 0.001993924 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003870732 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26510 NET REACTION COORDINATE UP TO THIS POINT = 5.04517 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597483 -1.132303 -0.188096 2 6 0 1.461465 -1.386549 0.581287 3 6 0 0.519403 -0.367353 0.783790 4 6 0 0.766833 0.922620 0.269457 5 6 0 1.939686 1.186005 -0.447339 6 6 0 2.838957 0.149119 -0.700944 7 1 0 -0.968289 -1.681761 1.663874 8 1 0 3.296964 -1.940034 -0.401626 9 1 0 1.281463 -2.383490 0.978565 10 6 0 -0.834655 -0.643980 1.321231 11 6 0 -0.367892 1.894652 0.323732 12 1 0 2.127870 2.183151 -0.841927 13 1 0 3.723243 0.331965 -1.308622 14 16 0 -1.978169 -0.289221 -0.107054 15 1 0 -0.194500 2.824099 -0.251248 16 1 0 -0.673197 2.155099 1.354508 17 1 0 -1.113387 0.004847 2.167287 18 8 0 -1.514549 1.310384 -0.334204 19 8 0 -1.695713 -1.293198 -1.121371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418291 1.402587 0.000000 4 C 2.789864 2.431463 1.410599 0.000000 5 C 2.423728 2.811548 2.438402 1.399555 0.000000 6 C 1.401201 2.428966 2.802055 2.415302 1.395757 7 H 4.055419 2.676350 2.171507 3.426053 4.597566 8 H 1.089632 2.154418 3.404905 3.879008 3.408286 9 H 2.158350 1.088174 2.164135 3.420240 3.899712 10 C 3.781018 2.524103 1.482848 2.474919 3.764791 11 C 4.268240 3.765522 2.472976 1.495123 2.534097 12 H 3.411783 3.900306 3.425667 2.162530 1.088767 13 H 2.160322 3.411844 3.889965 3.402876 2.156912 14 S 4.653380 3.675463 2.652843 3.024129 4.200199 15 H 4.842755 4.600532 3.430208 2.193381 2.697509 16 H 4.887124 4.206890 2.847942 2.184039 3.318577 17 H 4.539989 3.328850 2.172234 2.824764 4.189589 18 O 4.785068 4.119251 2.863856 2.391541 3.458324 19 O 4.396411 3.588249 3.064893 3.592824 4.451617 6 7 8 9 10 6 C 0.000000 7 H 4.841447 0.000000 8 H 2.159611 4.746090 0.000000 9 H 3.414769 2.454273 2.482705 0.000000 10 C 4.267743 1.101023 4.660286 2.760665 0.000000 11 C 3.792194 3.866158 5.353702 4.631595 2.767222 12 H 2.159353 5.550025 4.308282 4.988467 4.631250 13 H 1.088423 5.907731 2.483210 4.308968 5.351918 14 S 4.873352 2.468848 5.535249 4.023647 1.863726 15 H 4.069350 4.956734 5.908460 5.550666 3.861354 16 H 4.536967 3.860606 5.967939 4.955887 2.803929 17 H 4.885549 1.766104 5.461966 3.585042 1.102034 18 O 4.520625 3.639182 5.806928 4.815158 2.649954 19 O 4.777057 2.904775 5.085593 3.802899 2.670058 11 12 13 14 15 11 C 0.000000 12 H 2.769626 0.000000 13 H 4.673752 2.487952 0.000000 14 S 2.747338 4.848940 5.859670 0.000000 15 H 1.106589 2.480549 4.762088 3.590965 0.000000 16 H 1.106139 3.559648 5.453876 3.132701 1.804208 17 H 2.743322 4.930125 5.965060 2.450909 3.826466 18 O 1.445361 3.779778 5.416757 1.680856 2.010160 19 O 3.743504 5.175218 5.660504 1.454851 4.467985 16 17 18 19 16 H 0.000000 17 H 2.340504 0.000000 18 O 2.067163 2.850055 0.000000 19 O 4.366494 3.583197 2.726003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8000089 0.8584552 0.7088002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3132541776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000478 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700447530912E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001910137 0.000249231 0.001830090 2 6 0.000390810 -0.000748379 -0.000738875 3 6 -0.000750500 -0.001552470 -0.002726550 4 6 -0.001227413 -0.001498201 -0.002943368 5 6 -0.000041548 -0.000576508 -0.000442600 6 6 0.001667072 0.000317750 0.001992886 7 1 0.000050616 -0.000230727 -0.000237681 8 1 0.000272179 0.000099724 0.000336487 9 1 0.000057938 -0.000062052 -0.000053334 10 6 0.000068934 -0.002034860 -0.000582048 11 6 -0.000343578 -0.000335217 -0.002964521 12 1 -0.000000099 -0.000038167 -0.000006135 13 1 0.000233548 0.000097477 0.000359213 14 16 -0.003635744 0.000552263 0.007282231 15 1 0.000015806 -0.000118182 -0.000369545 16 1 0.000151185 0.000126111 -0.000254694 17 1 0.000245446 -0.000381403 0.000115755 18 8 -0.002501488 0.000782085 -0.000466605 19 8 0.003436699 0.005351525 -0.000130706 ------------------------------------------------------------------- Cartesian Forces: Max 0.007282231 RMS 0.001712294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004240382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 5.31065 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604885 -1.131401 -0.181297 2 6 0 1.463066 -1.389320 0.578517 3 6 0 0.517125 -0.372806 0.774376 4 6 0 0.762537 0.917128 0.258798 5 6 0 1.939626 1.183744 -0.449316 6 6 0 2.845542 0.150201 -0.693401 7 1 0 -0.965898 -1.691689 1.654927 8 1 0 3.309808 -1.936390 -0.387054 9 1 0 1.283828 -2.386462 0.975600 10 6 0 -0.833944 -0.650914 1.319391 11 6 0 -0.369205 1.893046 0.312751 12 1 0 2.127642 2.181161 -0.843335 13 1 0 3.734770 0.336315 -1.292849 14 16 0 -1.983376 -0.288411 -0.097403 15 1 0 -0.194125 2.818796 -0.268111 16 1 0 -0.666644 2.160782 1.344084 17 1 0 -1.103313 -0.009113 2.173727 18 8 0 -1.522091 1.312176 -0.334762 19 8 0 -1.686923 -1.278412 -1.122383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418165 1.402308 0.000000 4 C 2.790054 2.431597 1.410665 0.000000 5 C 2.423695 2.811442 2.437987 1.399303 0.000000 6 C 1.400954 2.428815 2.801684 2.415320 1.395877 7 H 4.054150 2.673939 2.171217 3.426746 4.597611 8 H 1.089614 2.154547 3.404819 3.879211 3.408300 9 H 2.158421 1.088161 2.164056 3.420418 3.899593 10 C 3.782654 2.523963 1.483163 2.476361 3.766562 11 C 4.270430 3.768524 2.476441 1.495382 2.532697 12 H 3.411616 3.900213 3.425419 2.162403 1.088780 13 H 2.160180 3.411813 3.889667 3.402810 2.156901 14 S 4.665813 3.680602 2.649458 3.019974 4.204881 15 H 4.842112 4.601228 3.432051 2.192983 2.694276 16 H 4.885505 4.210105 2.853935 2.183365 3.311123 17 H 4.533916 3.322042 2.171698 2.829535 4.190792 18 O 4.798598 4.128355 2.868405 2.393303 3.465992 19 O 4.396233 3.581590 3.045594 3.567620 4.434759 6 7 8 9 10 6 C 0.000000 7 H 4.840897 0.000000 8 H 2.159456 4.744600 0.000000 9 H 3.414554 2.450605 2.482738 0.000000 10 C 4.269864 1.101458 4.662090 2.759579 0.000000 11 C 3.792683 3.873991 5.356252 4.635307 2.775075 12 H 2.159319 5.550700 4.308124 4.988359 4.633468 13 H 1.088440 5.907492 2.483192 4.308885 5.354583 14 S 4.885289 2.464775 5.551354 4.028372 1.860083 15 H 4.067167 4.963687 5.907917 5.552105 3.868904 16 H 4.530920 3.876560 5.966224 4.961608 2.816778 17 H 4.882546 1.766097 5.454139 3.575715 1.101979 18 O 4.533765 3.645740 5.822642 4.823914 2.657723 19 O 4.771604 2.898987 5.093227 3.801929 2.661501 11 12 13 14 15 11 C 0.000000 12 H 2.766548 0.000000 13 H 4.673753 2.487645 0.000000 14 S 2.744546 4.853418 5.875080 0.000000 15 H 1.106827 2.475493 4.759098 3.589609 0.000000 16 H 1.106256 3.548697 5.445598 3.132127 1.804280 17 H 2.760499 4.933460 5.961838 2.451643 3.845290 18 O 1.444240 3.786070 5.431833 1.682558 2.009437 19 O 3.722114 5.157268 5.659607 1.455531 4.443572 16 17 18 19 16 H 0.000000 17 H 2.363775 0.000000 18 O 2.066506 2.865955 0.000000 19 O 4.353445 3.579953 2.712685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080817 0.8572592 0.7077115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3511929674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000075 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708471004280E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862617 0.000198462 0.001699891 2 6 0.000465371 -0.000652005 -0.000704645 3 6 -0.000443123 -0.001296330 -0.002168338 4 6 -0.000958723 -0.001323019 -0.002589192 5 6 0.000019444 -0.000631246 -0.000556953 6 6 0.001688744 0.000281192 0.001887909 7 1 0.000049561 -0.000169293 -0.000165565 8 1 0.000248828 0.000087364 0.000307832 9 1 0.000047374 -0.000060764 -0.000072310 10 6 0.000242262 -0.001544594 -0.000343216 11 6 -0.000342489 -0.000455387 -0.002684930 12 1 -0.000009439 -0.000051584 -0.000048353 13 1 0.000224254 0.000090704 0.000346023 14 16 -0.003418813 0.000421013 0.005932213 15 1 -0.000007626 -0.000131825 -0.000348913 16 1 0.000145653 0.000108890 -0.000238213 17 1 0.000217969 -0.000282518 0.000087862 18 8 -0.002622188 0.000499889 0.000077580 19 8 0.002590322 0.004911049 -0.000418681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932213 RMS 0.001491272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004571408 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 5.57628 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612936 -1.130548 -0.174103 2 6 0 1.465130 -1.392028 0.575714 3 6 0 0.515625 -0.377984 0.765724 4 6 0 0.758706 0.911630 0.248087 5 6 0 1.939780 1.181081 -0.451927 6 6 0 2.852924 0.151271 -0.685369 7 1 0 -0.963372 -1.699906 1.647919 8 1 0 3.323153 -1.932833 -0.371950 9 1 0 1.286139 -2.389585 0.971854 10 6 0 -0.832660 -0.656865 1.317965 11 6 0 -0.370551 1.890927 0.301510 12 1 0 2.127033 2.178406 -0.846615 13 1 0 3.747335 0.340843 -1.275972 14 16 0 -1.988768 -0.287796 -0.088422 15 1 0 -0.194529 2.812469 -0.286146 16 1 0 -0.659297 2.166637 1.333377 17 1 0 -1.093244 -0.020605 2.179079 18 8 0 -1.530791 1.313520 -0.333720 19 8 0 -1.679614 -1.263204 -1.124365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402122 0.000000 4 C 2.790502 2.431709 1.410723 0.000000 5 C 2.423624 2.811090 2.437535 1.399128 0.000000 6 C 1.400730 2.428594 2.801561 2.415622 1.396007 7 H 4.053877 2.672459 2.170986 3.427127 4.597580 8 H 1.089593 2.154713 3.405007 3.879665 3.408310 9 H 2.158422 1.088157 2.163959 3.420533 3.899238 10 C 3.784544 2.524131 1.483447 2.477349 3.767889 11 C 4.272787 3.771299 2.479669 1.495693 2.531635 12 H 3.411385 3.899888 3.425113 2.162270 1.088806 13 H 2.160085 3.411751 3.889626 3.403007 2.156920 14 S 4.679022 3.686436 2.647581 3.016699 4.209896 15 H 4.841673 4.601636 3.433619 2.192545 2.691502 16 H 4.883794 4.213234 2.859680 2.182575 3.303609 17 H 4.528268 3.316151 2.171118 2.833286 4.191119 18 O 4.813462 4.137946 2.873636 2.396208 3.475108 19 O 4.398475 3.577189 3.029047 3.543858 4.418905 6 7 8 9 10 6 C 0.000000 7 H 4.840992 0.000000 8 H 2.159360 4.744305 0.000000 9 H 3.414257 2.448065 2.482712 0.000000 10 C 4.271997 1.101767 4.664192 2.758880 0.000000 11 C 3.793563 3.880507 5.358930 4.638617 2.781720 12 H 2.159211 5.551090 4.307933 4.988033 4.635077 13 H 1.088449 5.908008 2.483302 4.308764 5.357265 14 S 4.898071 2.461782 5.568037 4.033202 1.857612 15 H 4.065504 4.969231 5.907566 5.553045 3.875133 16 H 4.524680 3.891215 5.964370 4.967352 2.828861 17 H 4.879226 1.766084 5.446919 3.568042 1.101930 18 O 4.548784 3.650971 5.839609 4.832453 2.664182 19 O 4.768370 2.896424 5.103157 3.802442 2.655176 11 12 13 14 15 11 C 0.000000 12 H 2.763830 0.000000 13 H 4.674205 2.487240 0.000000 14 S 2.741807 4.857655 5.891378 0.000000 15 H 1.107051 2.470994 4.756783 3.587482 0.000000 16 H 1.106408 3.537815 5.436969 3.132610 1.804429 17 H 2.775158 4.935651 5.958123 2.452533 3.861519 18 O 1.443286 3.793516 5.449087 1.683486 2.008658 19 O 3.700717 5.139298 5.661071 1.456082 4.418053 16 17 18 19 16 H 0.000000 17 H 2.384859 0.000000 18 O 2.065556 2.878454 0.000000 19 O 4.341124 3.577797 2.699402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164321 0.8555416 0.7063996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3685528514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715560283410E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765068 0.000174043 0.001598092 2 6 0.000512153 -0.000553249 -0.000600392 3 6 -0.000248781 -0.001093269 -0.001795693 4 6 -0.000753723 -0.001169055 -0.002317025 5 6 0.000073223 -0.000637456 -0.000619664 6 6 0.001633163 0.000252261 0.001762622 7 1 0.000045192 -0.000124322 -0.000114017 8 1 0.000224964 0.000078107 0.000284001 9 1 0.000044042 -0.000053934 -0.000070621 10 6 0.000308914 -0.001171110 -0.000273286 11 6 -0.000296142 -0.000481536 -0.002421515 12 1 -0.000011897 -0.000058533 -0.000072628 13 1 0.000207433 0.000082469 0.000326413 14 16 -0.003055145 0.000207243 0.004882453 15 1 -0.000020959 -0.000137735 -0.000326452 16 1 0.000147817 0.000099880 -0.000224002 17 1 0.000188882 -0.000203619 0.000059143 18 8 -0.002598027 0.000360131 0.000556044 19 8 0.001833823 0.004429682 -0.000633476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882453 RMS 0.001305814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005045931 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.84198 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.621450 -1.129677 -0.166453 2 6 0 1.467626 -1.394588 0.573163 3 6 0 0.514697 -0.382897 0.757519 4 6 0 0.755293 0.906169 0.237231 5 6 0 1.940178 1.178157 -0.455070 6 6 0 2.860840 0.152319 -0.676997 7 1 0 -0.960762 -1.706670 1.642461 8 1 0 3.336838 -1.929288 -0.356205 9 1 0 1.288643 -2.392610 0.968135 10 6 0 -0.831021 -0.662000 1.316551 11 6 0 -0.371747 1.888563 0.290110 12 1 0 2.126314 2.175101 -0.851330 13 1 0 3.760532 0.345409 -1.258375 14 16 0 -1.994127 -0.287496 -0.080078 15 1 0 -0.195463 2.805369 -0.305227 16 1 0 -0.650828 2.172961 1.322472 17 1 0 -1.083399 -0.029878 2.183134 18 8 0 -1.540341 1.314650 -0.330928 19 8 0 -1.673991 -1.247902 -1.127262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395894 0.000000 3 C 2.418639 1.401992 0.000000 4 C 2.791088 2.431821 1.410772 0.000000 5 C 2.423536 2.810620 2.437059 1.399004 0.000000 6 C 1.400527 2.428347 2.801550 2.416078 1.396142 7 H 4.054298 2.671678 2.170823 3.427308 4.597533 8 H 1.089570 2.154897 3.405318 3.880252 3.408320 9 H 2.158393 1.088157 2.163862 3.420618 3.898767 10 C 3.786500 2.524498 1.483702 2.477999 3.768868 11 C 4.275213 3.773923 2.482697 1.496032 2.530804 12 H 3.411125 3.899453 3.424772 2.162141 1.088838 13 H 2.160019 3.411677 3.889693 3.403345 2.156956 14 S 4.692577 3.692710 2.646670 3.014105 4.215152 15 H 4.841368 4.601856 3.434938 2.192067 2.689096 16 H 4.881815 4.216244 2.865315 2.181670 3.295847 17 H 4.522833 3.310917 2.170463 2.836108 4.190643 18 O 4.829316 4.147917 2.879160 2.399916 3.485406 19 O 4.403175 3.575293 3.015127 3.521830 4.404523 6 7 8 9 10 6 C 0.000000 7 H 4.841525 0.000000 8 H 2.159299 4.744849 0.000000 9 H 3.413931 2.446437 2.482669 0.000000 10 C 4.274013 1.101991 4.666388 2.758511 0.000000 11 C 3.794661 3.886063 5.361652 4.641665 2.787451 12 H 2.159066 5.551322 4.307729 4.987597 4.636236 13 H 1.088453 5.909018 2.483480 4.308634 5.359802 14 S 4.911257 2.459479 5.584882 4.038172 1.855705 15 H 4.064219 4.973698 5.907345 5.553648 3.880303 16 H 4.518040 3.905123 5.962204 4.973081 2.840688 17 H 4.875507 1.766069 5.440082 3.561644 1.101925 18 O 4.565213 3.654935 5.857529 4.840919 2.669170 19 O 4.767394 2.896641 5.115391 3.805029 2.650680 11 12 13 14 15 11 C 0.000000 12 H 2.761394 0.000000 13 H 4.674919 2.486791 0.000000 14 S 2.739414 4.861815 5.908050 0.000000 15 H 1.107265 2.467006 4.754976 3.584927 0.000000 16 H 1.106589 3.526746 5.427782 3.134557 1.804634 17 H 2.787545 4.936817 5.953864 2.453145 3.875435 18 O 1.442454 3.802046 5.467983 1.683960 2.007884 19 O 3.679972 5.122052 5.664792 1.456524 4.392129 16 17 18 19 16 H 0.000000 17 H 2.404237 0.000000 18 O 2.064379 2.887397 0.000000 19 O 4.330169 3.576466 2.686762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248835 0.8534236 0.7048902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674871874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721859241307E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643899 0.000163876 0.001516611 2 6 0.000538619 -0.000454300 -0.000466366 3 6 -0.000126199 -0.000924351 -0.001536957 4 6 -0.000594370 -0.001028539 -0.002096072 5 6 0.000120914 -0.000614344 -0.000646484 6 6 0.001529009 0.000224995 0.001619405 7 1 0.000041873 -0.000093165 -0.000079678 8 1 0.000202173 0.000071731 0.000265110 9 1 0.000044079 -0.000044350 -0.000057385 10 6 0.000331239 -0.000908654 -0.000271085 11 6 -0.000230253 -0.000453713 -0.002178728 12 1 -0.000009691 -0.000060961 -0.000084412 13 1 0.000186598 0.000073154 0.000301690 14 16 -0.002667905 0.000008784 0.004014452 15 1 -0.000029103 -0.000139442 -0.000303503 16 1 0.000152428 0.000095043 -0.000212945 17 1 0.000162133 -0.000146638 0.000034832 18 8 -0.002482184 0.000295366 0.000958631 19 8 0.001186741 0.003935511 -0.000777116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014452 RMS 0.001147378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005810064 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.10770 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630294 -1.128739 -0.158296 2 6 0 1.470533 -1.396922 0.571074 3 6 0 0.514193 -0.387533 0.749565 4 6 0 0.752263 0.900796 0.226200 5 6 0 1.940838 1.175071 -0.458663 6 6 0 2.869070 0.153329 -0.668449 7 1 0 -0.958018 -1.712364 1.638063 8 1 0 3.350770 -1.925686 -0.339696 9 1 0 1.291504 -2.395334 0.965032 10 6 0 -0.829140 -0.666558 1.314917 11 6 0 -0.372672 1.886145 0.278619 12 1 0 2.125699 2.171414 -0.857119 13 1 0 3.774006 0.349882 -1.240453 14 16 0 -1.999348 -0.287523 -0.072390 15 1 0 -0.196783 2.797670 -0.325262 16 1 0 -0.641072 2.179950 1.311396 17 1 0 -1.073902 -0.037433 2.185917 18 8 0 -1.550477 1.315712 -0.326321 19 8 0 -1.670141 -1.232788 -1.130963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418984 1.401896 0.000000 4 C 2.791748 2.431946 1.410809 0.000000 5 C 2.423450 2.810106 2.436568 1.398919 0.000000 6 C 1.400345 2.428086 2.801560 2.416605 1.396274 7 H 4.055059 2.671297 2.170716 3.427393 4.597489 8 H 1.089548 2.155083 3.405667 3.880912 3.408336 9 H 2.158354 1.088155 2.163771 3.420692 3.898248 10 C 3.788358 2.524922 1.483921 2.478456 3.769611 11 C 4.277643 3.776436 2.485545 1.496375 2.530126 12 H 3.410862 3.898974 3.424412 2.162031 1.088871 13 H 2.159967 3.411589 3.889773 3.403750 2.156997 14 S 4.706231 3.699309 2.646412 3.012079 4.220599 15 H 4.841170 4.601952 3.436024 2.191558 2.687015 16 H 4.879473 4.219120 2.870935 2.180658 3.287728 17 H 4.517450 3.306067 2.169729 2.838246 4.189585 18 O 4.845866 4.158149 2.884690 2.404172 3.496652 19 O 4.410289 3.575990 3.003690 3.501730 4.391918 6 7 8 9 10 6 C 0.000000 7 H 4.842252 0.000000 8 H 2.159263 4.745807 0.000000 9 H 3.413599 2.445356 2.482632 0.000000 10 C 4.275829 1.102153 4.668490 2.758300 0.000000 11 C 3.795851 3.891014 5.364363 4.644536 2.792593 12 H 2.158904 5.551484 4.307523 4.987115 4.637122 13 H 1.088454 5.910225 2.483687 4.308502 5.362091 14 S 4.924543 2.457680 5.601677 4.043368 1.854097 15 H 4.063222 4.977402 5.907236 5.554021 3.884706 16 H 4.510885 3.918836 5.959627 4.978760 2.852717 17 H 4.871429 1.766060 5.433409 3.556038 1.101974 18 O 4.582639 3.657739 5.876143 4.849362 2.672711 19 O 4.768613 2.899072 5.129889 3.809994 2.647683 11 12 13 14 15 11 C 0.000000 12 H 2.759191 0.000000 13 H 4.675749 2.486331 0.000000 14 S 2.737538 4.866023 5.924717 0.000000 15 H 1.107468 2.463532 4.753568 3.582122 0.000000 16 H 1.106792 3.515331 5.417934 3.138184 1.804888 17 H 2.798153 4.937258 5.949137 2.453354 3.887565 18 O 1.441725 3.811593 5.488040 1.684140 2.007159 19 O 3.660340 5.106073 5.670588 1.456873 4.366294 16 17 18 19 16 H 0.000000 17 H 2.422585 0.000000 18 O 2.063018 2.893003 0.000000 19 O 4.320982 3.575760 2.675186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332824 0.8509938 0.7032044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491303240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000541 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727481314915E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516248 0.000161563 0.001445563 2 6 0.000552341 -0.000358752 -0.000326329 3 6 -0.000046759 -0.000781350 -0.001342625 4 6 -0.000468467 -0.000901003 -0.001903276 5 6 0.000159451 -0.000577098 -0.000649764 6 6 0.001400262 0.000198700 0.001465120 7 1 0.000039704 -0.000072636 -0.000059560 8 1 0.000180956 0.000067525 0.000249403 9 1 0.000045436 -0.000034030 -0.000039341 10 6 0.000331726 -0.000734393 -0.000298012 11 6 -0.000162812 -0.000401746 -0.001958638 12 1 -0.000005566 -0.000060598 -0.000088668 13 1 0.000164566 0.000063685 0.000273513 14 16 -0.002308893 -0.000134521 0.003280498 15 1 -0.000034657 -0.000139353 -0.000280502 16 1 0.000156208 0.000091618 -0.000205144 17 1 0.000138285 -0.000108767 0.000015911 18 8 -0.002311873 0.000268098 0.001278551 19 8 0.000653843 0.003453056 -0.000856700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453056 RMS 0.001012194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006883758 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37344 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.639374 -1.127695 -0.149622 2 6 0 1.473843 -1.398965 0.569589 3 6 0 0.514021 -0.391885 0.741774 4 6 0 0.749589 0.895549 0.215026 5 6 0 1.941755 1.171892 -0.462635 6 6 0 2.877437 0.154286 -0.659886 7 1 0 -0.955101 -1.717388 1.634190 8 1 0 3.364878 -1.921969 -0.322372 9 1 0 1.294831 -2.397620 0.962935 10 6 0 -0.827092 -0.670776 1.312912 11 6 0 -0.373260 1.883791 0.267094 12 1 0 2.125292 2.167458 -0.863726 13 1 0 3.787459 0.354170 -1.222586 14 16 0 -2.004389 -0.287820 -0.065385 15 1 0 -0.198405 2.789479 -0.346151 16 1 0 -0.630014 2.187702 1.300142 17 1 0 -1.064850 -0.043850 2.187551 18 8 0 -1.560969 1.316789 -0.319926 19 8 0 -1.668061 -1.218084 -1.135321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396179 0.000000 3 C 2.419324 1.401826 0.000000 4 C 2.792449 2.432088 1.410830 0.000000 5 C 2.423375 2.809579 2.436067 1.398874 0.000000 6 C 1.400185 2.427813 2.801551 2.417163 1.396399 7 H 4.055857 2.671055 2.170641 3.427452 4.597432 8 H 1.089527 2.155259 3.406016 3.881615 3.408361 9 H 2.158307 1.088153 2.163689 3.420763 3.897714 10 C 3.790009 2.525290 1.484103 2.478841 3.770213 11 C 4.280031 3.778860 2.488231 1.496705 2.529545 12 H 3.410610 3.898481 3.424042 2.161948 1.088904 13 H 2.159924 3.411480 3.889821 3.404185 2.157039 14 S 4.719854 3.706201 2.646643 3.010545 4.226182 15 H 4.841060 4.601962 3.436889 2.191023 2.685226 16 H 4.876738 4.221860 2.876606 2.179551 3.279215 17 H 4.512026 3.301379 2.168925 2.839985 4.188220 18 O 4.862858 4.168529 2.890044 2.408795 3.508623 19 O 4.419702 3.579245 2.994590 3.483664 4.381240 6 7 8 9 10 6 C 0.000000 7 H 4.842963 0.000000 8 H 2.159247 4.746810 0.000000 9 H 3.413270 2.444482 2.482610 0.000000 10 C 4.277405 1.102271 4.670359 2.758085 0.000000 11 C 3.797039 3.895636 5.367025 4.647280 2.797412 12 H 2.158734 5.551616 4.307325 4.986612 4.637877 13 H 1.088451 5.911378 2.483901 4.308369 5.364080 14 S 4.937723 2.456263 5.618319 4.048895 1.852670 15 H 4.062446 4.980581 5.907223 5.554228 3.888586 16 H 4.503188 3.932811 5.956602 4.984368 2.865292 17 H 4.867112 1.766064 5.426743 3.550777 1.102070 18 O 4.600699 3.659491 5.895212 4.857794 2.674911 19 O 4.771896 2.903068 5.146534 3.817422 2.645868 11 12 13 14 15 11 C 0.000000 12 H 2.757170 0.000000 13 H 4.676588 2.485879 0.000000 14 S 2.736241 4.870319 5.941108 0.000000 15 H 1.107661 2.460562 4.752471 3.579130 0.000000 16 H 1.107011 3.503491 5.407408 3.143529 1.805187 17 H 2.807535 4.937326 5.944103 2.453156 3.898477 18 O 1.441089 3.822026 5.508821 1.684096 2.006510 19 O 3.642102 5.091679 5.678231 1.457144 4.340880 16 17 18 19 16 H 0.000000 17 H 2.440574 0.000000 18 O 2.061501 2.895672 0.000000 19 O 4.313745 3.575495 2.664942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8415154 0.8483205 0.7013637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145575730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000557 -0.000123 -0.000090 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732521534138E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001391509 0.000163820 0.001377522 2 6 0.000558336 -0.000270690 -0.000193753 3 6 0.000006935 -0.000661418 -0.001184356 4 6 -0.000368656 -0.000788162 -0.001725635 5 6 0.000185958 -0.000535069 -0.000638175 6 6 0.001262976 0.000174780 0.001307689 7 1 0.000037933 -0.000059902 -0.000050097 8 1 0.000161500 0.000064867 0.000235210 9 1 0.000047168 -0.000024149 -0.000020618 10 6 0.000319572 -0.000624147 -0.000335665 11 6 -0.000103745 -0.000343892 -0.001761054 12 1 -0.000001514 -0.000058735 -0.000088761 13 1 0.000143226 0.000054897 0.000243697 14 16 -0.001997013 -0.000216106 0.002661192 15 1 -0.000038750 -0.000138701 -0.000257511 16 1 0.000157449 0.000088023 -0.000200060 17 1 0.000117230 -0.000085544 0.000002070 18 8 -0.002110711 0.000258593 0.001512799 19 8 0.000230597 0.003001538 -0.000884491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001538 RMS 0.000897367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008247840 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.63920 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648621 -1.126511 -0.140455 2 6 0 1.477553 -1.400676 0.568796 3 6 0 0.514120 -0.395962 0.734132 4 6 0 0.747247 0.890443 0.203790 5 6 0 1.942892 1.168658 -0.466930 6 6 0 2.885801 0.155192 -0.651450 7 1 0 -0.952011 -1.722103 1.630343 8 1 0 3.379102 -1.918085 -0.304259 9 1 0 1.298699 -2.399388 0.962065 10 6 0 -0.824939 -0.674863 1.310442 11 6 0 -0.373493 1.881557 0.255580 12 1 0 2.125105 2.163306 -0.870979 13 1 0 3.800654 0.358227 -1.205107 14 16 0 -2.009244 -0.288300 -0.059072 15 1 0 -0.200272 2.780861 -0.367768 16 1 0 -0.617758 2.196224 1.288680 17 1 0 -1.056319 -0.049685 2.188205 18 8 0 -1.571604 1.317927 -0.311867 19 8 0 -1.667674 -1.203947 -1.140180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396282 0.000000 3 C 2.419648 1.401781 0.000000 4 C 2.793176 2.432242 1.410832 0.000000 5 C 2.423312 2.809047 2.435565 1.398870 0.000000 6 C 1.400048 2.427527 2.801514 2.417736 1.396510 7 H 4.056476 2.670763 2.170572 3.427524 4.597337 8 H 1.089506 2.155418 3.406352 3.882345 3.408393 9 H 2.158252 1.088152 2.163616 3.420828 3.897174 10 C 3.791399 2.525532 1.484250 2.479239 3.770744 11 C 4.282347 3.781207 2.490776 1.497013 2.529009 12 H 3.410371 3.897979 3.423669 2.161898 1.088936 13 H 2.159887 3.411345 3.889828 3.404636 2.157078 14 S 4.733384 3.713401 2.647286 3.009447 4.231837 15 H 4.841014 4.601902 3.437549 2.190468 2.683688 16 H 4.873626 4.224482 2.882378 2.178368 3.270319 17 H 4.506527 3.296690 2.168067 2.841582 4.186808 18 O 4.880058 4.178963 2.895130 2.413652 3.521080 19 O 4.431236 3.584935 2.987659 3.467646 4.372494 6 7 8 9 10 6 C 0.000000 7 H 4.843513 0.000000 8 H 2.159251 4.747592 0.000000 9 H 3.412947 2.443564 2.482600 0.000000 10 C 4.278739 1.102359 4.671918 2.757752 0.000000 11 C 3.798163 3.900131 5.369606 4.649929 2.802110 12 H 2.158558 5.551725 4.307137 4.986098 4.638595 13 H 1.088446 5.912307 2.484116 4.308231 5.365760 14 S 4.950663 2.455128 5.634765 4.054861 1.851371 15 H 4.061829 4.983396 5.907287 5.554309 3.892123 16 H 4.494980 3.947372 5.953140 4.989903 2.878635 17 H 4.862707 1.766089 5.419986 3.545509 1.102203 18 O 4.619062 3.660308 5.914501 4.866208 2.675931 19 O 4.777055 2.907999 5.165143 3.827255 2.644935 11 12 13 14 15 11 C 0.000000 12 H 2.755270 0.000000 13 H 4.677355 2.485441 0.000000 14 S 2.735501 4.874670 5.957039 0.000000 15 H 1.107843 2.458042 4.751600 3.575950 0.000000 16 H 1.107238 3.491204 5.396256 3.150481 1.805524 17 H 2.816201 4.937347 5.938952 2.452602 3.908683 18 O 1.440536 3.833136 5.529924 1.683865 2.005954 19 O 3.625381 5.078980 5.687461 1.457352 4.316084 16 17 18 19 16 H 0.000000 17 H 2.458778 0.000000 18 O 2.059850 2.895901 0.000000 19 O 4.308463 3.575504 2.656159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8495078 0.8454591 0.6993920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2651218130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000570 -0.000108 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737059635412E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001273948 0.000168978 0.001308239 2 6 0.000558731 -0.000193210 -0.000075926 3 6 0.000044656 -0.000563251 -0.001047699 4 6 -0.000290284 -0.000691036 -0.001557829 5 6 0.000199367 -0.000493113 -0.000617242 6 6 0.001126754 0.000154509 0.001154013 7 1 0.000035982 -0.000052571 -0.000047579 8 1 0.000143866 0.000063282 0.000221485 9 1 0.000048824 -0.000015287 -0.000003490 10 6 0.000299798 -0.000557372 -0.000373031 11 6 -0.000057164 -0.000289954 -0.001584420 12 1 0.000001430 -0.000056164 -0.000086641 13 1 0.000123585 0.000047293 0.000213909 14 16 -0.001734609 -0.000245339 0.002146126 15 1 -0.000041821 -0.000137887 -0.000234571 16 1 0.000155514 0.000083480 -0.000196776 17 1 0.000098860 -0.000072542 -0.000007416 18 8 -0.001893878 0.000255747 0.001663374 19 8 -0.000093558 0.002594435 -0.000874524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594435 RMS 0.000799849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009872841 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 6.90497 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657984 -1.125157 -0.130842 2 6 0 1.481662 -1.402037 0.568738 3 6 0 0.514449 -0.399794 0.726660 4 6 0 0.745202 0.885474 0.192585 5 6 0 1.944191 1.165393 -0.471497 6 6 0 2.894057 0.156058 -0.643255 7 1 0 -0.948781 -1.726804 1.626119 8 1 0 3.393394 -1.913986 -0.285437 9 1 0 1.303158 -2.400610 0.962518 10 6 0 -0.822734 -0.678988 1.307463 11 6 0 -0.373386 1.879456 0.244114 12 1 0 2.125078 2.159005 -0.878761 13 1 0 3.813416 0.362051 -1.188277 14 16 0 -2.013927 -0.288872 -0.053426 15 1 0 -0.202342 2.771856 -0.389969 16 1 0 -0.604484 2.205456 1.276978 17 1 0 -1.048347 -0.055410 2.188061 18 8 0 -1.582189 1.319145 -0.302346 19 8 0 -1.668849 -1.190451 -1.145400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396355 0.000000 3 C 2.419959 1.401760 0.000000 4 C 2.793918 2.432400 1.410814 0.000000 5 C 2.423255 2.808508 2.435067 1.398905 0.000000 6 C 1.399933 2.427230 2.801459 2.418317 1.396604 7 H 4.056802 2.670315 2.170489 3.427622 4.597182 8 H 1.089485 2.155557 3.406676 3.883092 3.408428 9 H 2.158187 1.088152 2.163551 3.420886 3.896626 10 C 3.792517 2.525620 1.484365 2.479701 3.771248 11 C 4.284565 3.783488 2.493207 1.497295 2.528468 12 H 3.410146 3.897467 3.423295 2.161879 1.088967 13 H 2.159857 3.411186 3.889804 3.405098 2.157113 14 S 4.746801 3.720937 2.648306 3.008721 4.237495 15 H 4.841004 4.601779 3.438024 2.189896 2.682345 16 H 4.870179 4.227010 2.888285 2.177134 3.261080 17 H 4.500951 3.291893 2.167170 2.843238 4.185558 18 O 4.897254 4.189368 2.899913 2.418631 3.533781 19 O 4.444668 3.592876 2.982706 3.453594 4.365570 6 7 8 9 10 6 C 0.000000 7 H 4.843824 0.000000 8 H 2.159272 4.748007 0.000000 9 H 3.412627 2.442459 2.482597 0.000000 10 C 4.279853 1.102428 4.673145 2.757242 0.000000 11 C 3.799172 3.904629 5.372081 4.652512 2.806824 12 H 2.158376 5.551805 4.306961 4.985574 4.639328 13 H 1.088441 5.912924 2.484328 4.308087 5.367157 14 S 4.963282 2.454192 5.651013 4.061358 1.850176 15 H 4.061310 4.985952 5.907399 5.554291 3.895444 16 H 4.486326 3.962714 5.949283 4.995380 2.892850 17 H 4.858356 1.766140 5.413092 3.539985 1.102363 18 O 4.637432 3.660326 5.933789 4.874596 2.675966 19 O 4.783863 2.913330 5.185494 3.839352 2.644625 11 12 13 14 15 11 C 0.000000 12 H 2.753419 0.000000 13 H 4.677988 2.485021 0.000000 14 S 2.735241 4.878999 5.972396 0.000000 15 H 1.108014 2.455888 4.750870 3.572556 0.000000 16 H 1.107471 3.478487 5.384558 3.158825 1.805890 17 H 2.824572 4.937576 5.933859 2.451758 3.918596 18 O 1.440059 3.844665 5.550988 1.683471 2.005499 19 O 3.610166 5.067922 5.698011 1.457509 4.291992 16 17 18 19 16 H 0.000000 17 H 2.477620 0.000000 18 O 2.058087 2.894222 0.000000 19 O 4.304994 3.575655 2.648834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8572202 0.8424565 0.6973156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2025404103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741160837355E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001164639 0.000175713 0.001236071 2 6 0.000554090 -0.000127841 0.000023516 3 6 0.000071567 -0.000484714 -0.000925842 4 6 -0.000229714 -0.000609326 -0.001398652 5 6 0.000200868 -0.000453324 -0.000590330 6 6 0.000996783 0.000138508 0.001009128 7 1 0.000033632 -0.000048676 -0.000048905 8 1 0.000127960 0.000062419 0.000207742 9 1 0.000050119 -0.000007682 0.000010969 10 6 0.000275821 -0.000518044 -0.000403312 11 6 -0.000023722 -0.000244267 -0.001426549 12 1 0.000002980 -0.000053335 -0.000083319 13 1 0.000106030 0.000041028 0.000185446 14 16 -0.001516071 -0.000237377 0.001726053 15 1 -0.000044042 -0.000136849 -0.000211839 16 1 0.000150455 0.000077758 -0.000194292 17 1 0.000083081 -0.000066095 -0.000013426 18 8 -0.001672024 0.000253119 0.001737314 19 8 -0.000332451 0.002238984 -0.000839772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238984 RMS 0.000716446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011719600 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17078 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.667427 -1.123607 -0.120844 2 6 0 1.486162 -1.403053 0.569415 3 6 0 0.514979 -0.403426 0.719390 4 6 0 0.743415 0.880621 0.181500 5 6 0 1.945586 1.162107 -0.476292 6 6 0 2.902127 0.156905 -0.635382 7 1 0 -0.945458 -1.731714 1.621240 8 1 0 3.407722 -1.909625 -0.266012 9 1 0 1.308232 -2.401295 0.964298 10 6 0 -0.820516 -0.683281 1.303977 11 6 0 -0.372978 1.877469 0.232717 12 1 0 2.125118 2.154584 -0.886989 13 1 0 3.825629 0.365672 -1.172273 14 16 0 -2.018460 -0.289454 -0.048393 15 1 0 -0.204582 2.762487 -0.412602 16 1 0 -0.590413 2.215293 1.264998 17 1 0 -1.040940 -0.061388 2.187301 18 8 0 -1.592556 1.320436 -0.291614 19 8 0 -1.671426 -1.177596 -1.150865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.420265 1.401764 0.000000 4 C 2.794666 2.432553 1.410774 0.000000 5 C 2.423198 2.807956 2.434581 1.398978 0.000000 6 C 1.399838 2.426924 2.801402 2.418904 1.396679 7 H 4.056795 2.669669 2.170382 3.427745 4.596953 8 H 1.089465 2.155678 3.406995 3.883847 3.408460 9 H 2.158108 1.088154 2.163495 3.420929 3.896069 10 C 3.793382 2.525553 1.484455 2.480247 3.771755 11 C 4.286668 3.785708 2.495556 1.497552 2.527879 12 H 3.409929 3.896942 3.422926 2.161887 1.088997 13 H 2.159835 3.411007 3.889769 3.405571 2.157142 14 S 4.760104 3.728829 2.649678 3.008302 4.243087 15 H 4.841000 4.601597 3.438340 2.189310 2.681136 16 H 4.866449 4.229471 2.894351 2.175871 3.251551 17 H 4.495311 3.286923 2.166249 2.845090 4.184615 18 O 4.914261 4.199675 2.904399 2.423641 3.546494 19 O 4.459765 3.602854 2.979523 3.441353 4.360279 6 7 8 9 10 6 C 0.000000 7 H 4.843876 0.000000 8 H 2.159307 4.748005 0.000000 9 H 3.412311 2.441113 2.482591 0.000000 10 C 4.280783 1.102487 4.674054 2.756542 0.000000 11 C 3.800033 3.909211 5.374430 4.655050 2.811641 12 H 2.158187 5.551843 4.306795 4.985038 4.640105 13 H 1.088435 5.913207 2.484538 4.307938 5.368313 14 S 4.975537 2.453389 5.667077 4.068451 1.849073 15 H 4.060829 4.988311 5.907525 5.554197 3.898632 16 H 4.477303 3.978923 5.945084 5.000816 2.907954 17 H 4.854170 1.766219 5.406044 3.534050 1.102542 18 O 4.655551 3.659695 5.952875 4.882947 2.675227 19 O 4.792077 2.918671 5.207358 3.853533 2.644739 11 12 13 14 15 11 C 0.000000 12 H 2.751548 0.000000 13 H 4.678442 2.484619 0.000000 14 S 2.735359 4.883217 5.987126 0.000000 15 H 1.108175 2.453995 4.750202 3.568914 0.000000 16 H 1.107704 3.465378 5.372413 3.168292 1.806275 17 H 2.832973 4.938189 5.928963 2.450691 3.928519 18 O 1.439645 3.856342 5.571702 1.682944 2.005148 19 O 3.596344 5.058340 5.709619 1.457626 4.268597 16 17 18 19 16 H 0.000000 17 H 2.497377 0.000000 18 O 2.056234 2.891148 0.000000 19 O 4.303101 3.575861 2.642858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646424 0.8393522 0.6951623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1288037938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000582 -0.000099 -0.000125 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744876888434E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063130 0.000182903 0.001160772 2 6 0.000544091 -0.000074591 0.000103474 3 6 0.000090608 -0.000422858 -0.000815664 4 6 -0.000183499 -0.000541184 -0.001248600 5 6 0.000192966 -0.000416308 -0.000559345 6 6 0.000875761 0.000126390 0.000876195 7 1 0.000030931 -0.000046673 -0.000051823 8 1 0.000113580 0.000061974 0.000193837 9 1 0.000050842 -0.000001356 0.000022382 10 6 0.000250155 -0.000494441 -0.000423090 11 6 -0.000002115 -0.000207826 -0.001285099 12 1 0.000003302 -0.000050465 -0.000079290 13 1 0.000090580 0.000036009 0.000159183 14 16 -0.001333093 -0.000207437 0.001390046 15 1 -0.000045510 -0.000135383 -0.000189570 16 1 0.000142729 0.000070953 -0.000191786 17 1 0.000069736 -0.000063492 -0.000016849 18 8 -0.001453375 0.000247293 0.001745615 19 8 -0.000500820 0.001936493 -0.000790387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936493 RMS 0.000644126 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013740428 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.43660 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676919 -1.121840 -0.110523 2 6 0 1.491034 -1.403743 0.570799 3 6 0 0.515684 -0.406910 0.712351 4 6 0 0.741846 0.875852 0.170606 5 6 0 1.947011 1.158807 -0.481277 6 6 0 2.909962 0.157756 -0.627875 7 1 0 -0.942092 -1.736986 1.615537 8 1 0 3.422059 -1.904961 -0.246094 9 1 0 1.313922 -2.401476 0.967342 10 6 0 -0.818315 -0.687832 1.300014 11 6 0 -0.372316 1.875563 0.221399 12 1 0 2.125132 2.150064 -0.895600 13 1 0 3.837228 0.369134 -1.157190 14 16 0 -2.022866 -0.289988 -0.043892 15 1 0 -0.206969 2.752766 -0.435534 16 1 0 -0.575770 2.225613 1.252704 17 1 0 -1.034072 -0.067879 2.186087 18 8 0 -1.602567 1.321781 -0.279938 19 8 0 -1.675238 -1.165321 -1.156492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420575 1.401792 0.000000 4 C 2.795409 2.432692 1.410715 0.000000 5 C 2.423134 2.807390 2.434115 1.399085 0.000000 6 C 1.399761 2.426614 2.801361 2.419496 1.396735 7 H 4.056467 2.668826 2.170243 3.427884 4.596647 8 H 1.089446 2.155781 3.407314 3.884598 3.408483 9 H 2.158013 1.088158 2.163446 3.420956 3.895500 10 C 3.794027 2.525347 1.484526 2.480881 3.772281 11 C 4.288640 3.787876 2.497851 1.497785 2.527206 12 H 3.409717 3.896402 3.422564 2.161919 1.089027 13 H 2.159823 3.410816 3.889741 3.406053 2.157166 14 S 4.773301 3.737083 2.651379 3.008127 4.248557 15 H 4.840973 4.601357 3.438521 2.188713 2.680005 16 H 4.862490 4.231890 2.900591 2.174604 3.241788 17 H 4.489622 3.281745 2.165314 2.847222 4.184070 18 O 4.930922 4.209823 2.908608 2.428604 3.559017 19 O 4.476295 3.614645 2.977902 3.430725 4.356395 6 7 8 9 10 6 C 0.000000 7 H 4.843683 0.000000 8 H 2.159353 4.747599 0.000000 9 H 3.411998 2.439529 2.482579 0.000000 10 C 4.281568 1.102542 4.674680 2.755664 0.000000 11 C 3.800720 3.913920 5.376634 4.657563 2.816615 12 H 2.157991 5.551831 4.306635 4.984489 4.640933 13 H 1.088429 5.913177 2.484747 4.307783 5.369275 14 S 4.987415 2.452668 5.682978 4.076167 1.848055 15 H 4.060336 4.990508 5.907636 5.554043 3.901742 16 H 4.467990 3.996001 5.940595 5.006228 2.923906 17 H 4.850226 1.766326 5.398841 3.527619 1.102733 18 O 4.673215 3.658566 5.971590 4.891244 2.673919 19 O 4.801461 2.923773 5.230519 3.869604 2.645134 11 12 13 14 15 11 C 0.000000 12 H 2.749597 0.000000 13 H 4.678686 2.484233 0.000000 14 S 2.735746 4.887244 6.001215 0.000000 15 H 1.108326 2.452266 4.749529 3.564999 0.000000 16 H 1.107935 3.451926 5.359912 3.178600 1.806669 17 H 2.841634 4.939295 5.924361 2.449460 3.938659 18 O 1.439281 3.867924 5.591823 1.682311 2.004900 19 O 3.583736 5.050015 5.722049 1.457714 4.245821 16 17 18 19 16 H 0.000000 17 H 2.518203 0.000000 18 O 2.054316 2.887147 0.000000 19 O 4.302497 3.576075 2.638049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717860 0.8361791 0.6929585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459937800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748248038894E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000968275 0.000189354 0.001082851 2 6 0.000528503 -0.000032480 0.000164419 3 6 0.000103577 -0.000374074 -0.000715713 4 6 -0.000148450 -0.000484066 -0.001108429 5 6 0.000178872 -0.000382007 -0.000525405 6 6 0.000764893 0.000117377 0.000756770 7 1 0.000028045 -0.000045441 -0.000054907 8 1 0.000100464 0.000061673 0.000179781 9 1 0.000050838 0.000003778 0.000030784 10 6 0.000224565 -0.000478418 -0.000431490 11 6 0.000009807 -0.000179778 -0.001157884 12 1 0.000002772 -0.000047647 -0.000074780 13 1 0.000077084 0.000032010 0.000135599 14 16 -0.001177587 -0.000167942 0.001125543 15 1 -0.000046325 -0.000133327 -0.000168043 16 1 0.000132988 0.000063339 -0.000188739 17 1 0.000058587 -0.000062872 -0.000018489 18 8 -0.001244355 0.000237115 0.001701553 19 8 -0.000612554 0.001683404 -0.000733423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701553 RMS 0.000580322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015899266 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.70245 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.686436 -1.119843 -0.099938 2 6 0 1.496252 -1.404135 0.572841 3 6 0 0.516542 -0.410295 0.705563 4 6 0 0.740455 0.871137 0.159953 5 6 0 1.948414 1.155495 -0.486415 6 6 0 2.917533 0.158635 -0.620750 7 1 0 -0.938721 -1.742715 1.608931 8 1 0 3.436384 -1.899965 -0.225788 9 1 0 1.320203 -2.401199 0.971549 10 6 0 -0.816149 -0.692698 1.295622 11 6 0 -0.371455 1.873699 0.210155 12 1 0 2.125038 2.145456 -0.904539 13 1 0 3.848193 0.372485 -1.143058 14 16 0 -2.027167 -0.290436 -0.039836 15 1 0 -0.209489 2.742699 -0.458657 16 1 0 -0.560760 2.236296 1.240062 17 1 0 -1.027699 -0.075049 2.184561 18 8 0 -1.612125 1.323152 -0.267569 19 8 0 -1.680126 -1.153529 -1.162225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420895 1.401843 0.000000 4 C 2.796138 2.432810 1.410636 0.000000 5 C 2.423057 2.806809 2.433673 1.399220 0.000000 6 C 1.399699 2.426303 2.801347 2.420088 1.396771 7 H 4.055855 2.667810 2.170071 3.428030 4.596264 8 H 1.089427 2.155869 3.407640 3.885336 3.408492 9 H 2.157904 1.088164 2.163405 3.420962 3.894918 10 C 3.794489 2.525025 1.484583 2.481600 3.772835 11 C 4.290472 3.789995 2.500119 1.497996 2.526424 12 H 3.409506 3.895846 3.422214 2.161968 1.089058 13 H 2.159820 3.410618 3.889736 3.406542 2.157185 14 S 4.786395 3.745688 2.653383 3.008138 4.253868 15 H 4.840898 4.601061 3.438590 2.188108 2.678905 16 H 4.858349 4.234291 2.907011 2.173351 3.231843 17 H 4.483897 3.276345 2.164372 2.849679 4.183969 18 O 4.947116 4.219762 2.912567 2.433460 3.571196 19 O 4.494046 3.628034 2.977646 3.421496 4.353689 6 7 8 9 10 6 C 0.000000 7 H 4.843273 0.000000 8 H 2.159406 4.746837 0.000000 9 H 3.411690 2.437743 2.482554 0.000000 10 C 4.282246 1.102598 4.675064 2.754633 0.000000 11 C 3.801222 3.918777 5.378682 4.660062 2.821770 12 H 2.157787 5.551759 4.306479 4.983928 4.641811 13 H 1.088424 5.912872 2.484955 4.307624 5.370090 14 S 4.998918 2.451992 5.698732 4.084496 1.847113 15 H 4.059794 4.992558 5.907703 5.553840 3.904803 16 H 4.458455 4.013907 5.935869 5.011635 2.940632 17 H 4.846569 1.766459 5.391488 3.520656 1.102931 18 O 4.690271 3.657085 5.989798 4.899465 2.672227 19 O 4.811801 2.928502 5.254784 3.887371 2.645719 11 12 13 14 15 11 C 0.000000 12 H 2.747521 0.000000 13 H 4.678702 2.483864 0.000000 14 S 2.736304 4.891021 6.014683 0.000000 15 H 1.108469 2.450618 4.748800 3.560796 0.000000 16 H 1.108161 3.438179 5.347141 3.189492 1.807064 17 H 2.850711 4.940945 5.920107 2.448115 3.949148 18 O 1.438953 3.879215 5.611179 1.681603 2.004748 19 O 3.572136 5.042715 5.735102 1.457780 4.223549 16 17 18 19 16 H 0.000000 17 H 2.540163 0.000000 18 O 2.052353 2.882614 0.000000 19 O 4.302891 3.576276 2.634194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786758 0.8329635 0.6907272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9560982835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000576 -0.000108 -0.000156 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751305597872E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878940 0.000194064 0.001003048 2 6 0.000507295 -0.000000019 0.000207805 3 6 0.000111735 -0.000334890 -0.000625227 4 6 -0.000121722 -0.000435259 -0.000978732 5 6 0.000161629 -0.000350049 -0.000489147 6 6 0.000664554 0.000110444 0.000651221 7 1 0.000025153 -0.000044231 -0.000057367 8 1 0.000088367 0.000061277 0.000165647 9 1 0.000050022 0.000007850 0.000036425 10 6 0.000200127 -0.000464624 -0.000429301 11 6 0.000014365 -0.000158414 -0.001043033 12 1 0.000001799 -0.000044904 -0.000069890 13 1 0.000065344 0.000028775 0.000114867 14 16 -0.001042881 -0.000127589 0.000919339 15 1 -0.000046607 -0.000130643 -0.000147494 16 1 0.000121925 0.000055252 -0.000184947 17 1 0.000049339 -0.000063023 -0.000018999 18 8 -0.001049695 0.000222922 0.001618979 19 8 -0.000679691 0.001473062 -0.000673194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618979 RMS 0.000523056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018186805 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 7.96832 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695955 -1.117612 -0.089143 2 6 0 1.501779 -1.404257 0.575480 3 6 0 0.517535 -0.413618 0.699037 4 6 0 0.739208 0.866450 0.149572 5 6 0 1.949759 1.152173 -0.491670 6 6 0 2.924830 0.159558 -0.613999 7 1 0 -0.935370 -1.748950 1.601406 8 1 0 3.450672 -1.894622 -0.205192 9 1 0 1.327030 -2.400512 0.976797 10 6 0 -0.814026 -0.697910 1.290855 11 6 0 -0.370442 1.871840 0.198971 12 1 0 2.124786 2.140772 -0.913749 13 1 0 3.858533 0.375769 -1.129856 14 16 0 -2.031378 -0.290778 -0.036134 15 1 0 -0.212136 2.732284 -0.481897 16 1 0 -0.545556 2.247243 1.227037 17 1 0 -1.021770 -0.082996 2.182834 18 8 0 -1.621165 1.324518 -0.254728 19 8 0 -1.685944 -1.142111 -1.168026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421229 1.401916 0.000000 4 C 2.796846 2.432904 1.410541 0.000000 5 C 2.422965 2.806213 2.433259 1.399379 0.000000 6 C 1.399650 2.425995 2.801369 2.420678 1.396787 7 H 4.055006 2.666652 2.169865 3.428171 4.595808 8 H 1.089408 2.155944 3.407976 3.886054 3.408485 9 H 2.157781 1.088171 2.163372 3.420947 3.894324 10 C 3.794801 2.524607 1.484630 2.482395 3.773422 11 C 4.292159 3.792068 2.502376 1.498190 2.525517 12 H 3.409293 3.895276 3.421878 2.162030 1.089089 13 H 2.159828 3.410418 3.889762 3.407036 2.157198 14 S 4.799390 3.754611 2.655659 3.008291 4.258999 15 H 4.840759 4.600708 3.438564 2.187497 2.677804 16 H 4.854067 4.236692 2.913611 2.172127 3.221758 17 H 4.478146 3.270721 2.163429 2.852480 4.184327 18 O 4.962756 4.229449 2.916303 2.438165 3.582924 19 O 4.512830 3.642816 2.978581 3.413466 4.351957 6 7 8 9 10 6 C 0.000000 7 H 4.842682 0.000000 8 H 2.159465 4.745776 0.000000 9 H 3.411386 2.435801 2.482515 0.000000 10 C 4.282846 1.102657 4.675247 2.753472 0.000000 11 C 3.801533 3.923785 5.380567 4.662554 2.827117 12 H 2.157575 5.551622 4.306325 4.983356 4.642738 13 H 1.088419 5.912337 2.485162 4.307462 5.370795 14 S 5.010063 2.451334 5.714348 4.093399 1.846240 15 H 4.059178 4.994465 5.907706 5.553594 3.907832 16 H 4.448755 4.032576 5.930950 5.017053 2.958052 17 H 4.843218 1.766614 5.383995 3.513156 1.103133 18 O 4.706621 3.655374 6.007400 4.907582 2.670303 19 O 4.822917 2.932809 5.279976 3.906642 2.646441 11 12 13 14 15 11 C 0.000000 12 H 2.745294 0.000000 13 H 4.678487 2.483509 0.000000 14 S 2.736951 4.894523 6.027567 0.000000 15 H 1.108606 2.448997 4.747984 3.556297 0.000000 16 H 1.108382 3.424183 5.334169 3.200753 1.807454 17 H 2.860301 4.943156 5.916227 2.446692 3.960063 18 O 1.438649 3.890081 5.629659 1.680846 2.004687 19 O 3.561338 5.036233 5.748621 1.457831 4.201644 16 17 18 19 16 H 0.000000 17 H 2.563267 0.000000 18 O 2.050362 2.877860 0.000000 19 O 4.304013 3.576466 2.631078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853426 0.8297267 0.6884872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8608888385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754074460115E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794124 0.000196165 0.000922236 2 6 0.000480895 0.000024336 0.000235523 3 6 0.000115935 -0.000302224 -0.000543748 4 6 -0.000101084 -0.000392456 -0.000859694 5 6 0.000143831 -0.000320041 -0.000451052 6 6 0.000574579 0.000104808 0.000559097 7 1 0.000022387 -0.000042602 -0.000058837 8 1 0.000077097 0.000060594 0.000151529 9 1 0.000048379 0.000010998 0.000039656 10 6 0.000177392 -0.000449765 -0.000418178 11 6 0.000013672 -0.000141821 -0.000939051 12 1 0.000000735 -0.000042219 -0.000064665 13 1 0.000055159 0.000026074 0.000096942 14 16 -0.000923937 -0.000091568 0.000758804 15 1 -0.000046485 -0.000127424 -0.000128081 16 1 0.000110180 0.000047008 -0.000180467 17 1 0.000041685 -0.000063199 -0.000018878 18 8 -0.000872451 0.000205846 0.001510900 19 8 -0.000712093 0.001297491 -0.000612036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510900 RMS 0.000470915 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020632854 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 8.23420 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705453 -1.115148 -0.078189 2 6 0 1.507574 -1.404139 0.578647 3 6 0 0.518645 -0.416909 0.692772 4 6 0 0.738080 0.861774 0.139479 5 6 0 1.951028 1.148845 -0.497004 6 6 0 2.931859 0.160539 -0.607599 7 1 0 -0.932055 -1.755702 1.592987 8 1 0 3.464896 -1.888930 -0.184398 9 1 0 1.334341 -2.399460 0.982952 10 6 0 -0.811950 -0.703474 1.285766 11 6 0 -0.369322 1.869956 0.187822 12 1 0 2.124353 2.136024 -0.923171 13 1 0 3.868280 0.379022 -1.117527 14 16 0 -2.035513 -0.291013 -0.032707 15 1 0 -0.214911 2.721512 -0.505219 16 1 0 -0.530290 2.258383 1.213592 17 1 0 -1.016231 -0.091760 2.180990 18 8 0 -1.629655 1.325854 -0.241591 19 8 0 -1.692563 -1.130965 -1.173869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421580 1.402008 0.000000 4 C 2.797528 2.432972 1.410431 0.000000 5 C 2.422856 2.805602 2.432873 1.399558 0.000000 6 C 1.399612 2.425693 2.801430 2.421265 1.396785 7 H 4.053962 2.665384 2.169628 3.428297 4.595283 8 H 1.089390 2.156008 3.408323 3.886746 3.408459 9 H 2.157644 1.088180 2.163347 3.420910 3.893718 10 C 3.794993 2.524111 1.484670 2.483258 3.774043 11 C 4.293699 3.794098 2.504638 1.498368 2.524482 12 H 3.409076 3.894692 3.421555 2.162103 1.089120 13 H 2.159846 3.410220 3.889826 3.407531 2.157206 14 S 4.812279 3.763810 2.658175 3.008552 4.263950 15 H 4.840542 4.600295 3.438456 2.186882 2.676684 16 H 4.849685 4.239116 2.920394 2.170943 3.211565 17 H 4.472376 3.264878 2.162489 2.855627 4.185138 18 O 4.977786 4.238850 2.919837 2.442693 3.594141 19 O 4.532473 3.658799 2.980548 3.406452 4.351026 6 7 8 9 10 6 C 0.000000 7 H 4.841941 0.000000 8 H 2.159526 4.744473 0.000000 9 H 3.411086 2.433745 2.482461 0.000000 10 C 4.283393 1.102721 4.675264 2.752204 0.000000 11 C 3.801657 3.928938 5.382285 4.665041 2.832657 12 H 2.157358 5.551416 4.306170 4.982774 4.643709 13 H 1.088415 5.911612 2.485367 4.307298 5.371421 14 S 5.020875 2.450677 5.729821 4.102807 1.845428 15 H 4.058476 4.996220 5.907629 5.553304 3.910833 16 H 4.438936 4.051942 5.925883 5.022503 2.976094 17 H 4.840175 1.766787 5.376372 3.505134 1.103336 18 O 4.722216 3.653534 6.024330 4.915560 2.668264 19 O 4.834658 2.936692 5.305934 3.927225 2.647269 11 12 13 14 15 11 C 0.000000 12 H 2.742902 0.000000 13 H 4.678044 2.483167 0.000000 14 S 2.737629 4.897747 6.039914 0.000000 15 H 1.108737 2.447373 4.747066 3.551502 0.000000 16 H 1.108598 3.409964 5.321046 3.212223 1.807834 17 H 2.870460 4.945919 5.912724 2.445218 3.971440 18 O 1.438360 3.900449 5.647216 1.680063 2.004710 19 O 3.551154 5.030399 5.762483 1.457870 4.179968 16 17 18 19 16 H 0.000000 17 H 2.587503 0.000000 18 O 2.048357 2.873120 0.000000 19 O 4.305638 3.576654 2.628509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8918180 0.8264855 0.6862527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7618725660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000071 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756575167085E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713333 0.000195319 0.000841121 2 6 0.000449682 0.000042083 0.000249732 3 6 0.000116927 -0.000273997 -0.000470839 4 6 -0.000084673 -0.000353676 -0.000751344 5 6 0.000127014 -0.000291526 -0.000411463 6 6 0.000494583 0.000099584 0.000479541 7 1 0.000019821 -0.000040340 -0.000059208 8 1 0.000066530 0.000059485 0.000137532 9 1 0.000045955 0.000013343 0.000040852 10 6 0.000156522 -0.000432037 -0.000400034 11 6 0.000009413 -0.000128251 -0.000844782 12 1 -0.000000171 -0.000039556 -0.000059154 13 1 0.000046351 0.000023729 0.000081655 14 16 -0.000817190 -0.000062299 0.000632855 15 1 -0.000046099 -0.000123863 -0.000109871 16 1 0.000098280 0.000038859 -0.000175532 17 1 0.000035337 -0.000062961 -0.000018472 18 8 -0.000714075 0.000187307 0.001388531 19 8 -0.000717539 0.001148797 -0.000551121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388531 RMS 0.000422933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023306789 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 8.50009 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714906 -1.112463 -0.067124 2 6 0 1.513588 -1.403807 0.582268 3 6 0 0.519857 -0.420184 0.686760 4 6 0 0.737051 0.857100 0.129676 5 6 0 1.952218 1.145518 -0.502378 6 6 0 2.938632 0.161588 -0.601513 7 1 0 -0.928780 -1.762958 1.583721 8 1 0 3.479018 -1.882902 -0.163495 9 1 0 1.342058 -2.398088 0.989872 10 6 0 -0.809919 -0.709384 1.280402 11 6 0 -0.368130 1.868025 0.176671 12 1 0 2.123744 2.131227 -0.932737 13 1 0 3.877485 0.382269 -1.105986 14 16 0 -2.039579 -0.291146 -0.029487 15 1 0 -0.217822 2.710367 -0.528628 16 1 0 -0.515058 2.269679 1.199679 17 1 0 -1.011033 -0.101343 2.179090 18 8 0 -1.637586 1.327136 -0.228285 19 8 0 -1.699865 -1.120005 -1.179732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396336 0.000000 3 C 2.421948 1.402118 0.000000 4 C 2.798181 2.433012 1.410308 0.000000 5 C 2.422729 2.804979 2.432515 1.399753 0.000000 6 C 1.399582 2.425397 2.801532 2.421845 1.396767 7 H 4.052762 2.664031 2.169362 3.428402 4.594692 8 H 1.089372 2.156063 3.408682 3.887408 3.408414 9 H 2.157494 1.088190 2.163330 3.420850 3.893102 10 C 3.795087 2.523549 1.484705 2.484181 3.774700 11 C 4.295097 3.796084 2.506913 1.498534 2.523319 12 H 3.408853 3.894097 3.421246 2.162184 1.089152 13 H 2.159872 3.410026 3.889928 3.408028 2.157208 14 S 4.825050 3.773229 2.660897 3.008899 4.268732 15 H 4.840239 4.599816 3.438269 2.186264 2.675541 16 H 4.845239 4.241592 2.927370 2.169807 3.201279 17 H 4.466594 3.258829 2.161557 2.859109 4.186381 18 O 4.992174 4.247934 2.923182 2.447033 3.604830 19 O 4.552818 3.675795 2.983405 3.400301 4.350759 6 7 8 9 10 6 C 0.000000 7 H 4.841075 0.000000 8 H 2.159588 4.742978 0.000000 9 H 3.410791 2.431616 2.482392 0.000000 10 C 4.283903 1.102791 4.675143 2.750842 0.000000 11 C 3.801601 3.934229 5.383839 4.667521 2.838386 12 H 2.157134 5.551139 4.306011 4.982183 4.644721 13 H 1.088411 5.910728 2.485571 4.307133 5.371993 14 S 5.031378 2.450009 5.745134 4.112635 1.844667 15 H 4.057683 4.997812 5.907460 5.552962 3.913805 16 H 4.429031 4.071955 5.920711 5.028016 2.994708 17 H 4.837431 1.766973 5.368633 3.496614 1.103540 18 O 4.737042 3.651637 6.040545 4.923360 2.666193 19 O 4.846903 2.940176 5.332502 3.948920 2.648183 11 12 13 14 15 11 C 0.000000 12 H 2.740347 0.000000 13 H 4.677385 2.482836 0.000000 14 S 2.738296 4.900716 6.051776 0.000000 15 H 1.108864 2.445740 4.746044 3.546410 0.000000 16 H 1.108810 3.395533 5.307810 3.223793 1.808204 17 H 2.881218 4.949208 5.909586 2.443715 3.983294 18 O 1.438078 3.910296 5.663845 1.679273 2.004810 19 O 3.541422 5.025087 5.776599 1.457902 4.158382 16 17 18 19 16 H 0.000000 17 H 2.612850 0.000000 18 O 2.046347 2.868549 0.000000 19 O 4.307589 3.576848 2.626334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981316 0.8232545 0.6840338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6603012368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758825381042E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636128 0.000191211 0.000760601 2 6 0.000414600 0.000054377 0.000252459 3 6 0.000115159 -0.000248477 -0.000406076 4 6 -0.000071372 -0.000317705 -0.000653278 5 6 0.000112326 -0.000264248 -0.000370875 6 6 0.000423840 0.000094508 0.000411361 7 1 0.000017484 -0.000037391 -0.000058514 8 1 0.000056599 0.000057868 0.000123764 9 1 0.000042841 0.000014982 0.000040374 10 6 0.000137472 -0.000410674 -0.000376693 11 6 0.000002834 -0.000116306 -0.000759337 12 1 -0.000000773 -0.000036878 -0.000053413 13 1 0.000038751 0.000021620 0.000068764 14 16 -0.000720205 -0.000040324 0.000532433 15 1 -0.000045589 -0.000120219 -0.000092834 16 1 0.000086612 0.000030967 -0.000170486 17 1 0.000030047 -0.000062085 -0.000018005 18 8 -0.000574677 0.000168620 0.001260790 19 8 -0.000702077 0.001020154 -0.000491038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260790 RMS 0.000378468 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026332228 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 8.76599 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724284 -1.109574 -0.055995 2 6 0 1.519771 -1.403287 0.586266 3 6 0 0.521152 -0.423451 0.680985 4 6 0 0.736107 0.852424 0.120158 5 6 0 1.953340 1.142199 -0.507748 6 6 0 2.945169 0.162709 -0.595698 7 1 0 -0.925546 -1.770684 1.573671 8 1 0 3.492997 -1.876567 -0.142568 9 1 0 1.350094 -2.396438 0.997415 10 6 0 -0.807932 -0.715619 1.274804 11 6 0 -0.366895 1.866035 0.165476 12 1 0 2.122990 2.126398 -0.942368 13 1 0 3.886204 0.385529 -1.095133 14 16 0 -2.043582 -0.291190 -0.026419 15 1 0 -0.220887 2.698818 -0.552167 16 1 0 -0.499917 2.281134 1.185238 17 1 0 -1.006133 -0.111716 2.177171 18 8 0 -1.644972 1.328349 -0.214891 19 8 0 -1.707742 -1.109166 -1.185592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422332 1.402244 0.000000 4 C 2.798805 2.433026 1.410174 0.000000 5 C 2.422584 2.804345 2.432182 1.399962 0.000000 6 C 1.399561 2.425106 2.801671 2.422419 1.396733 7 H 4.051437 2.662616 2.169069 3.428482 4.594038 8 H 1.089355 2.156111 3.409054 3.888040 3.408350 9 H 2.157334 1.088201 2.163319 3.420769 3.892476 10 C 3.795099 2.522929 1.484739 2.485161 3.775395 11 C 4.296356 3.798030 2.509207 1.498690 2.522035 12 H 3.408625 3.893491 3.420949 2.162271 1.089185 13 H 2.159907 3.409834 3.890066 3.408523 2.157205 14 S 4.837682 3.782806 2.663789 3.009320 4.273368 15 H 4.839841 4.599259 3.438001 2.185642 2.674378 16 H 4.840768 4.244156 2.934559 2.168724 3.190901 17 H 4.460802 3.252586 2.160636 2.862912 4.188027 18 O 5.005907 4.256674 2.926344 2.451183 3.615006 19 O 4.573712 3.693619 2.987019 3.394881 4.351051 6 7 8 9 10 6 C 0.000000 7 H 4.840104 0.000000 8 H 2.159650 4.741330 0.000000 9 H 3.410499 2.429439 2.482309 0.000000 10 C 4.284391 1.102868 4.674905 2.749395 0.000000 11 C 3.801378 3.939648 5.385232 4.669994 2.844303 12 H 2.156905 5.550790 4.305849 4.981583 4.645774 13 H 1.088407 5.909713 2.485774 4.306965 5.372527 14 S 5.041601 2.449326 5.760262 4.122783 1.843950 15 H 4.056804 4.999218 5.907187 5.552550 3.916737 16 H 4.419059 4.092587 5.915481 5.033636 3.013872 17 H 4.834966 1.767167 5.360788 3.487632 1.103743 18 O 4.751118 3.649731 6.056025 4.930936 2.664138 19 O 4.859550 2.943292 5.359523 3.971517 2.649166 11 12 13 14 15 11 C 0.000000 12 H 2.737632 0.000000 13 H 4.676524 2.482516 0.000000 14 S 2.738928 4.903470 6.063205 0.000000 15 H 1.108990 2.444111 4.744925 3.541014 0.000000 16 H 1.109017 3.380871 5.294475 3.235408 1.808562 17 H 2.892584 4.952987 5.906791 2.442196 3.995623 18 O 1.437799 3.919648 5.679580 1.678487 2.004984 19 O 3.532007 5.020213 5.790900 1.457928 4.136751 16 17 18 19 16 H 0.000000 17 H 2.639302 0.000000 18 O 2.044336 2.864238 0.000000 19 O 4.309734 3.577056 2.624439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9043094 0.8200460 0.6818373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5572167873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000539 -0.000148 -0.000220 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760840876532E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000562423 0.000183919 0.000681438 2 6 0.000376530 0.000062202 0.000245742 3 6 0.000111078 -0.000224709 -0.000348918 4 6 -0.000060359 -0.000283664 -0.000564986 5 6 0.000100105 -0.000238006 -0.000329789 6 6 0.000361565 0.000089330 0.000353287 7 1 0.000015374 -0.000033803 -0.000056860 8 1 0.000047286 0.000055705 0.000110338 9 1 0.000039164 0.000015991 0.000038563 10 6 0.000120091 -0.000385630 -0.000349714 11 6 -0.000005260 -0.000104986 -0.000682006 12 1 -0.000001017 -0.000034152 -0.000047523 13 1 0.000032204 0.000019676 0.000058001 14 16 -0.000631363 -0.000025110 0.000450605 15 1 -0.000045090 -0.000116789 -0.000076848 16 1 0.000075430 0.000023387 -0.000165725 17 1 0.000025612 -0.000060491 -0.000017600 18 8 -0.000453312 0.000150860 0.001134205 19 8 -0.000670459 0.000906269 -0.000432210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134205 RMS 0.000337096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029891819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.03190 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733558 -1.106502 -0.044849 2 6 0 1.526063 -1.402603 0.590558 3 6 0 0.522513 -0.426710 0.675424 4 6 0 0.735238 0.847752 0.110912 5 6 0 1.954415 1.138903 -0.513067 6 6 0 2.951495 0.163904 -0.590101 7 1 0 -0.922347 -1.778834 1.562909 8 1 0 3.506783 -1.869963 -0.121704 9 1 0 1.358351 -2.394551 1.005432 10 6 0 -0.805990 -0.722150 1.269008 11 6 0 -0.365639 1.863979 0.154177 12 1 0 2.122135 2.121563 -0.951978 13 1 0 3.894500 0.388818 -1.084853 14 16 0 -2.047523 -0.291162 -0.023461 15 1 0 -0.224129 2.686816 -0.575924 16 1 0 -0.484898 2.292787 1.170185 17 1 0 -1.001491 -0.122830 2.175256 18 8 0 -1.651838 1.329480 -0.201447 19 8 0 -1.716091 -1.098404 -1.191424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396231 0.000000 3 C 2.422733 1.402385 0.000000 4 C 2.799402 2.433015 1.410028 0.000000 5 C 2.422424 2.803698 2.431872 1.400183 0.000000 6 C 1.399546 2.424821 2.801845 2.422987 1.396684 7 H 4.050008 2.661153 2.168753 3.428533 4.593325 8 H 1.089337 2.156152 3.409437 3.888643 3.408267 9 H 2.157163 1.088213 2.163314 3.420666 3.891841 10 C 3.795043 2.522258 1.484771 2.486194 3.776129 11 C 4.297487 3.799938 2.511527 1.498840 2.520635 12 H 3.408391 3.892874 3.420662 2.162363 1.089217 13 H 2.159949 3.409646 3.890239 3.409019 2.157196 14 S 4.850152 3.792471 2.666814 3.009807 4.277886 15 H 4.839341 4.598609 3.437644 2.185015 2.673209 16 H 4.836314 4.246862 2.941994 2.167699 3.180414 17 H 4.455005 3.246170 2.159729 2.867015 4.190040 18 O 5.018987 4.265045 2.929319 2.455150 3.624706 19 O 4.595006 3.712083 2.991261 3.390076 4.351819 6 7 8 9 10 6 C 0.000000 7 H 4.839044 0.000000 8 H 2.159711 4.739559 0.000000 9 H 3.410209 2.427235 2.482214 0.000000 10 C 4.284866 1.102950 4.674566 2.747866 0.000000 11 C 3.800998 3.945192 5.386472 4.672457 2.850407 12 H 2.156670 5.550372 4.305681 4.980974 4.646870 13 H 1.088404 5.908586 2.485975 4.306796 5.373037 14 S 5.051569 2.448624 5.775169 4.133139 1.843266 15 H 4.055845 5.000415 5.906798 5.552047 3.919616 16 H 4.409031 4.113842 5.910244 5.039429 3.033597 17 H 4.832755 1.767366 5.352853 3.478226 1.103944 18 O 4.764483 3.647839 6.070763 4.938238 2.662120 19 O 4.872512 2.946076 5.386837 3.994792 2.650203 11 12 13 14 15 11 C 0.000000 12 H 2.734767 0.000000 13 H 4.675477 2.482205 0.000000 14 S 2.739511 4.906061 6.074254 0.000000 15 H 1.109114 2.442516 4.743724 3.535299 0.000000 16 H 1.109221 3.365934 5.281044 3.247057 1.808910 17 H 2.904562 4.957210 5.904306 2.440671 4.008416 18 O 1.437520 3.928558 5.694482 1.677715 2.005230 19 O 3.522794 5.015726 5.805336 1.457952 4.114935 16 17 18 19 16 H 0.000000 17 H 2.666879 0.000000 18 O 2.042323 2.860223 0.000000 19 O 4.311985 3.577280 2.622748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103736 0.8168722 0.6796682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4535128745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000527 -0.000158 -0.000238 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762636228349E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492286 0.000173686 0.000604398 2 6 0.000336510 0.000066341 0.000231536 3 6 0.000105071 -0.000202141 -0.000298736 4 6 -0.000051145 -0.000251074 -0.000485821 5 6 0.000090277 -0.000212722 -0.000288791 6 6 0.000306897 0.000084003 0.000304008 7 1 0.000013470 -0.000029694 -0.000054381 8 1 0.000038606 0.000053002 0.000097364 9 1 0.000035071 0.000016432 0.000035737 10 6 0.000104225 -0.000357330 -0.000320354 11 6 -0.000014414 -0.000093669 -0.000612144 12 1 -0.000000916 -0.000031354 -0.000041586 13 1 0.000026561 0.000017859 0.000049082 14 16 -0.000549640 -0.000015609 0.000382382 15 1 -0.000044732 -0.000113881 -0.000061699 16 1 0.000064865 0.000016075 -0.000161657 17 1 0.000021872 -0.000058190 -0.000017311 18 8 -0.000348332 0.000134806 0.001013095 19 8 -0.000626530 0.000803460 -0.000375119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013095 RMS 0.000298555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034262675 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 = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 9.29781 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742696 -1.103277 -0.033731 2 6 0 1.532407 -1.401780 0.595061 3 6 0 0.523918 -0.429956 0.670052 4 6 0 0.734437 0.843092 0.101924 5 6 0 1.955469 1.135644 -0.518283 6 6 0 2.957634 0.165175 -0.584670 7 1 0 -0.919181 -1.787354 1.551512 8 1 0 3.520321 -1.863139 -0.100990 9 1 0 1.366725 -2.392470 1.013774 10 6 0 -0.804091 -0.728943 1.263047 11 6 0 -0.364385 1.861858 0.142705 12 1 0 2.121240 2.116751 -0.961469 13 1 0 3.902439 0.392147 -1.075023 14 16 0 -2.051402 -0.291079 -0.020581 15 1 0 -0.227585 2.674293 -0.600023 16 1 0 -0.470006 2.304713 1.154407 17 1 0 -0.997076 -0.134619 2.173359 18 8 0 -1.658220 1.330523 -0.187956 19 8 0 -1.724808 -1.087692 -1.197203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396167 0.000000 3 C 2.423148 1.402539 0.000000 4 C 2.799975 2.432980 1.409872 0.000000 5 C 2.422248 2.803041 2.431580 1.400415 0.000000 6 C 1.399536 2.424538 2.802050 2.423549 1.396622 7 H 4.048493 2.659651 2.168417 3.428557 4.592557 8 H 1.089319 2.156187 3.409832 3.889217 3.408166 9 H 2.156983 1.088226 2.163315 3.420544 3.891196 10 C 3.794925 2.521535 1.484805 2.487282 3.776903 11 C 4.298500 3.801813 2.513879 1.498985 2.519129 12 H 3.408150 3.892245 3.420382 2.162460 1.089250 13 H 2.159997 3.409458 3.890443 3.409515 2.157183 14 S 4.862428 3.802151 2.669931 3.010357 4.282319 15 H 4.838728 4.597844 3.437180 2.184379 2.672049 16 H 4.831927 4.249778 2.949728 2.166735 3.169786 17 H 4.449206 3.239600 2.158837 2.871393 4.192377 18 O 5.031424 4.273019 2.932096 2.458948 3.633984 19 O 4.616547 3.730993 2.996002 3.385786 4.352998 6 7 8 9 10 6 C 0.000000 7 H 4.837906 0.000000 8 H 2.159773 4.737687 0.000000 9 H 3.409921 2.425014 2.482109 0.000000 10 C 4.285334 1.103037 4.674135 2.746253 0.000000 11 C 3.800476 3.950859 5.387572 4.674913 2.856704 12 H 2.156429 5.549889 4.305506 4.980356 4.648011 13 H 1.088402 5.907362 2.486176 4.306623 5.373532 14 S 5.061305 2.447904 5.789813 4.143588 1.842609 15 H 4.054816 5.001370 5.906278 5.551419 3.922424 16 H 4.398947 4.135754 5.905059 5.045482 3.053929 17 H 4.830770 1.767567 5.344841 3.468441 1.104143 18 O 4.777189 3.645968 6.084762 4.945212 2.660140 19 O 4.885708 2.948558 5.414276 4.018512 2.651274 11 12 13 14 15 11 C 0.000000 12 H 2.731758 0.000000 13 H 4.674259 2.481900 0.000000 14 S 2.740042 4.908549 6.084970 0.000000 15 H 1.109238 2.440998 4.742458 3.529235 0.000000 16 H 1.109422 3.350644 5.267499 3.258764 1.809249 17 H 2.917152 4.961825 5.902094 2.439150 4.021660 18 O 1.437242 3.937105 5.708622 1.676961 2.005552 19 O 3.513681 5.011598 5.819859 1.457976 4.092778 16 17 18 19 16 H 0.000000 17 H 2.695627 0.000000 18 O 2.040304 2.856494 0.000000 19 O 4.314280 3.577517 2.621216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163430 0.8137451 0.6775299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3500001060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000067 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764225353905E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425933 0.000160908 0.000530250 2 6 0.000295641 0.000067446 0.000211738 3 6 0.000097526 -0.000180529 -0.000254828 4 6 -0.000043450 -0.000219714 -0.000415079 5 6 0.000082476 -0.000188421 -0.000248532 6 6 0.000258973 0.000078574 0.000262215 7 1 0.000011746 -0.000025215 -0.000051227 8 1 0.000030601 0.000049794 0.000084954 9 1 0.000030726 0.000016359 0.000032193 10 6 0.000089744 -0.000326502 -0.000289615 11 6 -0.000024417 -0.000082043 -0.000549126 12 1 -0.000000534 -0.000028482 -0.000035720 13 1 0.000021687 0.000016152 0.000041730 14 16 -0.000474431 -0.000010624 0.000324376 15 1 -0.000044631 -0.000111800 -0.000047089 16 1 0.000054951 0.000008888 -0.000158673 17 1 0.000018704 -0.000055257 -0.000017140 18 8 -0.000257689 0.000120992 0.000899962 19 8 -0.000573558 0.000709472 -0.000320390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899962 RMS 0.000262715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039780746 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 9.56372 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751659 -1.099931 -0.022690 2 6 0 1.538738 -1.400844 0.599689 3 6 0 0.525346 -0.433178 0.664843 4 6 0 0.733696 0.838458 0.093177 5 6 0 1.956531 1.132441 -0.523342 6 6 0 2.963610 0.166522 -0.579346 7 1 0 -0.916041 -1.796182 1.539562 8 1 0 3.533551 -1.856155 -0.080518 9 1 0 1.375110 -2.390239 1.022289 10 6 0 -0.802237 -0.735958 1.256953 11 6 0 -0.363150 1.859675 0.130976 12 1 0 2.120368 2.111997 -0.970738 13 1 0 3.910082 0.395525 -1.065517 14 16 0 -2.055215 -0.290959 -0.017752 15 1 0 -0.231298 2.661156 -0.624625 16 1 0 -0.455233 2.317017 1.137763 17 1 0 -0.992859 -0.147008 2.171484 18 8 0 -1.664156 1.331472 -0.174395 19 8 0 -1.733787 -1.077010 -1.202902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396095 0.000000 3 C 2.423578 1.402706 0.000000 4 C 2.800527 2.432924 1.409706 0.000000 5 C 2.422058 2.802371 2.431303 1.400659 0.000000 6 C 1.399533 2.424257 2.802281 2.424108 1.396548 7 H 4.046902 2.658118 2.168066 3.428555 4.591740 8 H 1.089300 2.156216 3.410238 3.889768 3.408048 9 H 2.156795 1.088240 2.163320 3.420401 3.890540 10 C 3.794752 2.520761 1.484839 2.488424 3.777719 11 C 4.299409 3.803664 2.516271 1.499128 2.517522 12 H 3.407903 3.891605 3.420108 2.162563 1.089283 13 H 2.160051 3.409270 3.890672 3.410013 2.157165 14 S 4.874474 3.811769 2.673100 3.010966 4.286700 15 H 4.837988 4.596936 3.436589 2.183731 2.670922 16 H 4.827664 4.252991 2.957831 2.165837 3.158970 17 H 4.443409 3.232898 2.157964 2.876021 4.194994 18 O 5.043228 4.280571 2.934660 2.462590 3.642904 19 O 4.638173 3.750150 3.001112 3.381909 4.354529 6 7 8 9 10 6 C 0.000000 7 H 4.836700 0.000000 8 H 2.159834 4.735728 0.000000 9 H 3.409633 2.422777 2.481995 0.000000 10 C 4.285799 1.103130 4.673621 2.744550 0.000000 11 C 3.799823 3.956652 5.388544 4.677367 2.863203 12 H 2.156181 5.549347 4.305323 4.979729 4.649202 13 H 1.088399 5.906054 2.486375 4.306448 5.374018 14 S 5.070827 2.447171 5.804144 4.154009 1.841969 15 H 4.053725 5.002044 5.905611 5.550628 3.925136 16 H 4.388801 4.158388 5.899997 5.051905 3.074942 17 H 4.828977 1.767768 5.336768 3.458325 1.104339 18 O 4.789291 3.644111 6.098027 4.951800 2.658181 19 O 4.899055 2.950767 5.441660 4.042436 2.652355 11 12 13 14 15 11 C 0.000000 12 H 2.728608 0.000000 13 H 4.672884 2.481599 0.000000 14 S 2.740517 4.910996 6.095395 0.000000 15 H 1.109364 2.439612 4.741149 3.522776 0.000000 16 H 1.109622 3.334896 5.253812 3.270581 1.809583 17 H 2.930356 4.966775 5.900114 2.437638 4.035342 18 O 1.436964 3.945378 5.722082 1.676230 2.005953 19 O 3.504568 5.007812 5.834423 1.458002 4.070106 16 17 18 19 16 H 0.000000 17 H 2.725626 0.000000 18 O 2.038272 2.853014 0.000000 19 O 4.316576 3.577759 2.619821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9222326 0.8106775 0.6754261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2474678104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765621995625E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363730 0.000146137 0.000459737 2 6 0.000255027 0.000066111 0.000188213 3 6 0.000088858 -0.000159877 -0.000216470 4 6 -0.000037095 -0.000189519 -0.000352100 5 6 0.000076128 -0.000165201 -0.000209704 6 6 0.000217007 0.000073085 0.000226671 7 1 0.000010179 -0.000020541 -0.000047551 8 1 0.000023334 0.000046143 0.000073224 9 1 0.000026301 0.000015832 0.000028215 10 6 0.000076562 -0.000294047 -0.000258323 11 6 -0.000035207 -0.000070029 -0.000492280 12 1 0.000000042 -0.000025547 -0.000030050 13 1 0.000017458 0.000014550 0.000035679 14 16 -0.000405420 -0.000008995 0.000274345 15 1 -0.000044880 -0.000110833 -0.000032648 16 1 0.000045653 0.000001603 -0.000157128 17 1 0.000016011 -0.000051805 -0.000017059 18 8 -0.000179205 0.000109753 0.000795972 19 8 -0.000514483 0.000623180 -0.000268744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795972 RMS 0.000229562 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 = 0.000000062 at pt 48 Maximum DWI gradient std dev = 0.047036695 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 = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 9.82964 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760408 -1.096500 -0.011779 2 6 0 1.544994 -1.399822 0.604358 3 6 0 0.526775 -0.436367 0.659772 4 6 0 0.733010 0.833864 0.084657 5 6 0 1.957629 1.129316 -0.528184 6 6 0 2.969443 0.167946 -0.574074 7 1 0 -0.912924 -1.805256 1.527151 8 1 0 3.546407 -1.849079 -0.060387 9 1 0 1.383398 -2.387906 1.030827 10 6 0 -0.800431 -0.743155 1.250758 11 6 0 -0.361956 1.857433 0.118896 12 1 0 2.119588 2.107341 -0.979674 13 1 0 3.917484 0.398961 -1.056212 14 16 0 -2.058958 -0.290821 -0.014956 15 1 0 -0.235327 2.647286 -0.649917 16 1 0 -0.440565 2.329826 1.120079 17 1 0 -0.988816 -0.159913 2.169635 18 8 0 -1.669682 1.332324 -0.160719 19 8 0 -1.742914 -1.066347 -1.208495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396016 0.000000 3 C 2.424020 1.402885 0.000000 4 C 2.801062 2.432851 1.409530 0.000000 5 C 2.421856 2.801688 2.431038 1.400914 0.000000 6 C 1.399534 2.423974 2.802533 2.424666 1.396461 7 H 4.045245 2.656555 2.167703 3.428533 4.590881 8 H 1.089281 2.156240 3.410654 3.890299 3.407915 9 H 2.156598 1.088256 2.163328 3.420241 3.889873 10 C 3.794526 2.519933 1.484877 2.489622 3.778581 11 C 4.300228 3.805502 2.518712 1.499272 2.515819 12 H 3.407649 3.890952 3.419837 2.162670 1.089315 13 H 2.160109 3.409080 3.890923 3.410514 2.157142 14 S 4.886248 3.821244 2.676277 3.011631 4.291057 15 H 4.837105 4.595849 3.435840 2.183065 2.669852 16 H 4.823592 4.256605 2.966387 2.165012 3.147909 17 H 4.437617 3.226091 2.157112 2.880870 4.197843 18 O 5.054411 4.287670 2.936988 2.466090 3.651525 19 O 4.659716 3.769348 3.006458 3.378349 4.356349 6 7 8 9 10 6 C 0.000000 7 H 4.835436 0.000000 8 H 2.159896 4.733691 0.000000 9 H 3.409344 2.420519 2.481873 0.000000 10 C 4.286264 1.103226 4.673026 2.742751 0.000000 11 C 3.799051 3.962580 5.389404 4.679828 2.869918 12 H 2.155926 5.548757 4.305132 4.979090 4.650447 13 H 1.088397 5.904674 2.486574 4.306270 5.374501 14 S 5.080147 2.446426 5.818106 4.164282 1.841339 15 H 4.052583 5.002388 5.904774 5.549624 3.927721 16 H 4.378587 4.181833 5.895141 5.058834 3.096738 17 H 4.827343 1.767965 5.328652 3.447932 1.104534 18 O 4.800846 3.642251 6.110563 4.957943 2.656215 19 O 4.912462 2.952732 5.468797 4.066314 2.653424 11 12 13 14 15 11 C 0.000000 12 H 2.725320 0.000000 13 H 4.671363 2.481300 0.000000 14 S 2.740935 4.913462 6.105562 0.000000 15 H 1.109493 2.438423 4.739819 3.515861 0.000000 16 H 1.109821 3.318561 5.239950 3.282574 1.809915 17 H 2.944176 4.971998 5.898323 2.436141 4.049443 18 O 1.436688 3.953468 5.734937 1.675524 2.006443 19 O 3.495354 5.004356 5.848969 1.458033 4.046714 16 17 18 19 16 H 0.000000 17 H 2.756981 0.000000 18 O 2.036219 2.849720 0.000000 19 O 4.318838 3.577996 2.618553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280542 0.8076831 0.6733616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1467393798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766840167021E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.18D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306092 0.000129952 0.000393693 2 6 0.000215879 0.000062871 0.000162733 3 6 0.000079431 -0.000140208 -0.000182984 4 6 -0.000032028 -0.000160612 -0.000296253 5 6 0.000070709 -0.000143264 -0.000173076 6 6 0.000180277 0.000067678 0.000196205 7 1 0.000008749 -0.000015851 -0.000043515 8 1 0.000016882 0.000042134 0.000062291 9 1 0.000021968 0.000014918 0.000024069 10 6 0.000064634 -0.000260975 -0.000227224 11 6 -0.000046755 -0.000057698 -0.000440912 12 1 0.000000708 -0.000022586 -0.000024706 13 1 0.000013769 0.000013050 0.000030681 14 16 -0.000342531 -0.000009676 0.000230877 15 1 -0.000045558 -0.000111235 -0.000017944 16 1 0.000036889 -0.000006069 -0.000157333 17 1 0.000013717 -0.000047971 -0.000017026 18 8 -0.000110762 0.000101345 0.000701414 19 8 -0.000452071 0.000544199 -0.000220991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701414 RMS 0.000199196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056724971 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 = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 10.09556 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768899 -1.093026 -0.001051 2 6 0 1.551111 -1.398742 0.608987 3 6 0 0.528181 -0.439507 0.654819 4 6 0 0.732369 0.829328 0.076356 5 6 0 1.958790 1.126291 -0.532751 6 6 0 2.975144 0.169445 -0.568803 7 1 0 -0.909829 -1.814508 1.514377 8 1 0 3.558818 -1.841987 -0.040704 9 1 0 1.391482 -2.385520 1.039245 10 6 0 -0.798676 -0.750490 1.244500 11 6 0 -0.360829 1.855133 0.106364 12 1 0 2.118960 2.102827 -0.988163 13 1 0 3.924691 0.402462 -1.046995 14 16 0 -2.062623 -0.290682 -0.012175 15 1 0 -0.239740 2.632541 -0.676097 16 1 0 -0.425991 2.343278 1.101156 17 1 0 -0.984927 -0.173242 2.167817 18 8 0 -1.674834 1.333077 -0.146875 19 8 0 -1.752069 -1.055691 -1.213961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395928 0.000000 3 C 2.424473 1.403075 0.000000 4 C 2.801587 2.432762 1.409345 0.000000 5 C 2.421642 2.800993 2.430780 1.401181 0.000000 6 C 1.399541 2.423689 2.802803 2.425225 1.396363 7 H 4.043525 2.654962 2.167335 3.428496 4.589990 8 H 1.089260 2.156259 3.411080 3.890815 3.407767 9 H 2.156393 1.088272 2.163340 3.420064 3.889194 10 C 3.794248 2.519049 1.484918 2.490880 3.779490 11 C 4.300973 3.807341 2.521213 1.499419 2.514022 12 H 3.407387 3.890285 3.419565 2.162784 1.089346 13 H 2.160171 3.408884 3.891191 3.411019 2.157114 14 S 4.897702 3.830498 2.679421 3.012348 4.295414 15 H 4.836057 4.594543 3.434897 2.182374 2.668871 16 H 4.819789 4.260737 2.975492 2.164268 3.136541 17 H 4.431839 3.219207 2.156283 2.885907 4.200872 18 O 5.064978 4.294285 2.939055 2.469458 3.659902 19 O 4.680993 3.788380 3.011903 3.375003 4.358390 6 7 8 9 10 6 C 0.000000 7 H 4.834121 0.000000 8 H 2.159959 4.731579 0.000000 9 H 3.409054 2.418231 2.481746 0.000000 10 C 4.286731 1.103324 4.672351 2.740848 0.000000 11 C 3.798171 3.968648 5.390172 4.682307 2.876862 12 H 2.155662 5.548133 4.304931 4.978440 4.651752 13 H 1.088395 5.903234 2.486772 4.306087 5.374983 14 S 5.089268 2.445678 5.831635 4.174287 1.840711 15 H 4.051399 5.002343 5.903742 5.548353 3.930139 16 H 4.368299 4.206190 5.890585 5.066417 3.119430 17 H 4.825835 1.768156 5.320516 3.437320 1.104726 18 O 4.811898 3.640368 6.122370 4.963582 2.654209 19 O 4.925822 2.954488 5.495481 4.089902 2.654456 11 12 13 14 15 11 C 0.000000 12 H 2.721891 0.000000 13 H 4.669707 2.481001 0.000000 14 S 2.741291 4.916002 6.115491 0.000000 15 H 1.109626 2.437508 4.738492 3.508408 0.000000 16 H 1.110020 3.301491 5.225873 3.294817 1.810246 17 H 2.958613 4.977430 5.896677 2.434663 4.063935 18 O 1.436413 3.961458 5.747255 1.674849 2.007032 19 O 3.485929 5.001208 5.863420 1.458071 4.022373 16 17 18 19 16 H 0.000000 17 H 2.789812 0.000000 18 O 2.034133 2.846536 0.000000 19 O 4.321023 3.578218 2.617412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9338149 0.8047776 0.6713427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0487090712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000475 -0.000188 -0.000333 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767894549053E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253607 0.000113145 0.000332896 2 6 0.000179209 0.000058284 0.000137018 3 6 0.000069685 -0.000121770 -0.000153770 4 6 -0.000028153 -0.000133085 -0.000247104 5 6 0.000065570 -0.000122827 -0.000139385 6 6 0.000148265 0.000062319 0.000169820 7 1 0.000007437 -0.000011328 -0.000039287 8 1 0.000011327 0.000037874 0.000052280 9 1 0.000017891 0.000013703 0.000020001 10 6 0.000053944 -0.000228321 -0.000197058 11 6 -0.000059012 -0.000045201 -0.000394337 12 1 0.000001363 -0.000019649 -0.000019819 13 1 0.000010540 0.000011646 0.000026518 14 16 -0.000285807 -0.000011762 0.000192971 15 1 -0.000046700 -0.000113210 -0.000002525 16 1 0.000028558 -0.000014461 -0.000159526 17 1 0.000011759 -0.000043911 -0.000016991 18 8 -0.000050455 0.000095894 0.000616113 19 8 -0.000389027 0.000472660 -0.000177816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616113 RMS 0.000171822 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069865625 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 = 0.26592 NET REACTION COORDINATE UP TO THIS POINT = 10.36148 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777085 -1.089552 0.009436 2 6 0 1.557029 -1.397631 0.613501 3 6 0 0.529540 -0.442584 0.649973 4 6 0 0.731766 0.824868 0.068272 5 6 0 1.960032 1.123393 -0.536985 6 6 0 2.980718 0.171016 -0.563493 7 1 0 -0.906758 -1.823870 1.501349 8 1 0 3.570713 -1.834960 -0.021580 9 1 0 1.399267 -2.383130 1.047411 10 6 0 -0.796978 -0.757918 1.238219 11 6 0 -0.359796 1.852771 0.093282 12 1 0 2.118536 2.098501 -0.996096 13 1 0 3.931731 0.406030 -1.037775 14 16 0 -2.066198 -0.290562 -0.009396 15 1 0 -0.244615 2.616762 -0.703353 16 1 0 -0.411513 2.357506 1.080780 17 1 0 -0.981179 -0.186896 2.166035 18 8 0 -1.679637 1.333729 -0.132808 19 8 0 -1.761121 -1.045026 -1.219282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395831 0.000000 3 C 2.424935 1.403274 0.000000 4 C 2.802105 2.432661 1.409151 0.000000 5 C 2.421420 2.800284 2.430526 1.401459 0.000000 6 C 1.399552 2.423399 2.803084 2.425785 1.396254 7 H 4.041748 2.653337 2.166966 3.428452 4.589079 8 H 1.089239 2.156272 3.411513 3.891321 3.407607 9 H 2.156181 1.088290 2.163354 3.419872 3.888504 10 C 3.793917 2.518105 1.484964 2.492198 3.780447 11 C 4.301664 3.809194 2.523783 1.499573 2.512136 12 H 3.407119 3.889606 3.419293 2.162903 1.089378 13 H 2.160237 3.408683 3.891470 3.411530 2.157081 14 S 4.908781 3.839450 2.682487 3.013108 4.299784 15 H 4.834822 4.592971 3.433716 2.181653 2.668014 16 H 4.816341 4.265508 2.985244 2.163617 3.124807 17 H 4.426087 3.212279 2.155479 2.891100 4.204032 18 O 5.074927 4.300385 2.940833 2.472698 3.668077 19 O 4.701812 3.807039 3.017313 3.371763 4.360567 6 7 8 9 10 6 C 0.000000 7 H 4.832765 0.000000 8 H 2.160023 4.729395 0.000000 9 H 3.408762 2.415902 2.481614 0.000000 10 C 4.287199 1.103423 4.671599 2.738834 0.000000 11 C 3.797195 3.974860 5.390867 4.684818 2.884044 12 H 2.155389 5.547489 4.304720 4.977779 4.653119 13 H 1.088393 5.901744 2.486970 4.305901 5.375464 14 S 5.098180 2.444930 5.844662 4.183914 1.840077 15 H 4.050187 5.001835 5.902488 5.546751 3.932337 16 H 4.357936 4.231554 5.886432 5.074807 3.143126 17 H 4.824422 1.768340 5.312390 3.426555 1.104916 18 O 4.822479 3.638440 6.133443 4.968663 2.652129 19 O 4.939014 2.956073 5.521498 4.112964 2.655431 11 12 13 14 15 11 C 0.000000 12 H 2.718319 0.000000 13 H 4.667928 2.480700 0.000000 14 S 2.741574 4.918658 6.125190 0.000000 15 H 1.109764 2.436960 4.737198 3.500325 0.000000 16 H 1.110218 3.283541 5.211554 3.307375 1.810579 17 H 2.973662 4.983005 5.895137 2.433210 4.078776 18 O 1.436141 3.969415 5.759083 1.674211 2.007730 19 O 3.476171 4.998331 5.877676 1.458119 3.996832 16 17 18 19 16 H 0.000000 17 H 2.824231 0.000000 18 O 2.032007 2.843382 0.000000 19 O 4.323072 3.578416 2.616398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9395175 0.8019777 0.6693785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9543631417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000459 -0.000194 -0.000365 Rot= 1.000000 0.000240 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768800778883E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.46D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206809 0.000096479 0.000278173 2 6 0.000146045 0.000052877 0.000112593 3 6 0.000060015 -0.000104749 -0.000128380 4 6 -0.000025466 -0.000107144 -0.000204306 5 6 0.000060313 -0.000104189 -0.000109381 6 6 0.000120558 0.000057113 0.000146716 7 1 0.000006245 -0.000007144 -0.000035040 8 1 0.000006742 0.000033494 0.000043313 9 1 0.000014211 0.000012294 0.000016221 10 6 0.000044503 -0.000197145 -0.000168566 11 6 -0.000071808 -0.000032756 -0.000351916 12 1 0.000001913 -0.000016807 -0.000015504 13 1 0.000007708 0.000010331 0.000023008 14 16 -0.000235451 -0.000014410 0.000159974 15 1 -0.000048300 -0.000116876 0.000014017 16 1 0.000020557 -0.000023883 -0.000163847 17 1 0.000010091 -0.000039790 -0.000016915 18 8 0.000003289 0.000093427 0.000539679 19 8 -0.000327974 0.000408878 -0.000139840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539679 RMS 0.000147733 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 = 0.000000074 at pt 80 Maximum DWI gradient std dev = 0.087712375 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 = 0.26591 NET REACTION COORDINATE UP TO THIS POINT = 10.62739 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784920 -1.086119 0.019624 2 6 0 1.562693 -1.396516 0.617842 3 6 0 0.530831 -0.445584 0.645231 4 6 0 0.731190 0.820503 0.060408 5 6 0 1.961361 1.120642 -0.540836 6 6 0 2.986158 0.172652 -0.558119 7 1 0 -0.903717 -1.833275 1.488178 8 1 0 3.582023 -1.828077 -0.003127 9 1 0 1.406671 -2.380779 1.055221 10 6 0 -0.795345 -0.765395 1.231960 11 6 0 -0.358893 1.850338 0.079567 12 1 0 2.118350 2.094407 -1.003380 13 1 0 3.938614 0.409662 -1.028491 14 16 0 -2.069670 -0.290475 -0.006611 15 1 0 -0.250034 2.599787 -0.731833 16 1 0 -0.397150 2.372611 1.058745 17 1 0 -0.977564 -0.200775 2.164298 18 8 0 -1.684106 1.334282 -0.118471 19 8 0 -1.769940 -1.034335 -1.224446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395725 0.000000 3 C 2.425405 1.403482 0.000000 4 C 2.802620 2.432551 1.408949 0.000000 5 C 2.421190 2.799563 2.430275 1.401749 0.000000 6 C 1.399568 2.423102 2.803373 2.426349 1.396135 7 H 4.039918 2.651683 2.166604 3.428408 4.588158 8 H 1.089216 2.156279 3.411954 3.891819 3.407435 9 H 2.155962 1.088309 2.163369 3.419668 3.887804 10 C 3.793536 2.517101 1.485016 2.493575 3.781451 11 C 4.302317 3.811075 2.526428 1.499736 2.510167 12 H 3.406846 3.888914 3.419019 2.163028 1.089408 13 H 2.160305 3.408474 3.891758 3.412047 2.157042 14 S 4.919429 3.848030 2.685435 3.013898 4.304168 15 H 4.833378 4.591083 3.432250 2.180894 2.667325 16 H 4.813331 4.271030 2.995725 2.163069 3.112662 17 H 4.420378 3.205344 2.154704 2.896412 4.207276 18 O 5.084251 4.305940 2.942296 2.475808 3.676067 19 O 4.721985 3.825134 3.022560 3.368520 4.362781 6 7 8 9 10 6 C 0.000000 7 H 4.831377 0.000000 8 H 2.160089 4.727143 0.000000 9 H 3.408468 2.413525 2.481479 0.000000 10 C 4.287666 1.103521 4.670769 2.736709 0.000000 11 C 3.796135 3.981208 5.391511 4.687372 2.891463 12 H 2.155108 5.546840 4.304500 4.977108 4.654549 13 H 1.088392 5.900217 2.487168 4.305711 5.375943 14 S 5.106863 2.444192 5.857121 4.193066 1.839433 15 H 4.048963 5.000779 5.900987 5.544751 3.934247 16 H 4.347510 4.257993 5.882786 5.084142 3.167909 17 H 4.823079 1.768516 5.304307 3.415706 1.105103 18 O 4.832602 3.636446 6.143772 4.973141 2.649944 19 O 4.951897 2.957528 5.546634 4.135293 2.656331 11 12 13 14 15 11 C 0.000000 12 H 2.714605 0.000000 13 H 4.666038 2.480394 0.000000 14 S 2.741763 4.921456 6.134649 0.000000 15 H 1.109907 2.436882 4.735972 3.491509 0.000000 16 H 1.110416 3.264582 5.196978 3.320291 1.810917 17 H 2.989300 4.988660 5.893670 2.431787 4.093900 18 O 1.435870 3.977377 5.770446 1.673621 2.008552 19 O 3.465955 4.995668 5.891614 1.458180 3.969840 16 17 18 19 16 H 0.000000 17 H 2.860322 0.000000 18 O 2.029833 2.840182 0.000000 19 O 4.324904 3.578584 2.615511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451597 0.7993006 0.6674802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8647575939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000441 -0.000199 -0.000400 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769575573530E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166248 0.000080761 0.000230249 2 6 0.000117166 0.000047174 0.000090706 3 6 0.000050788 -0.000089375 -0.000106501 4 6 -0.000023888 -0.000083053 -0.000167661 5 6 0.000054660 -0.000087599 -0.000083644 6 6 0.000096899 0.000052071 0.000126343 7 1 0.000005170 -0.000003452 -0.000030962 8 1 0.000003164 0.000029163 0.000035502 9 1 0.000011043 0.000010799 0.000012899 10 6 0.000036352 -0.000168446 -0.000142490 11 6 -0.000084879 -0.000020571 -0.000313277 12 1 0.000002292 -0.000014151 -0.000011838 13 1 0.000005263 0.000009107 0.000020009 14 16 -0.000191796 -0.000016986 0.000131557 15 1 -0.000050285 -0.000122165 0.000031941 16 1 0.000012801 -0.000034581 -0.000170228 17 1 0.000008676 -0.000035772 -0.000016761 18 8 0.000051684 0.000093895 0.000471707 19 8 -0.000271358 0.000353177 -0.000107552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471707 RMS 0.000127284 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 = 0.000000086 at pt 15 Maximum DWI gradient std dev = 0.111595570 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 10.89329 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792366 -1.082766 0.029465 2 6 0 1.568064 -1.395417 0.621971 3 6 0 0.532036 -0.448493 0.640603 4 6 0 0.730629 0.816248 0.052778 5 6 0 1.962774 1.118057 -0.544272 6 6 0 2.991447 0.174344 -0.552674 7 1 0 -0.900717 -1.842660 1.474973 8 1 0 3.592696 -1.821407 0.014561 9 1 0 1.413636 -2.378502 1.062603 10 6 0 -0.793785 -0.772877 1.225769 11 6 0 -0.358157 1.847813 0.065168 12 1 0 2.118412 2.090576 -1.009953 13 1 0 3.945332 0.413346 -1.019123 14 16 0 -2.073026 -0.290434 -0.003816 15 1 0 -0.256075 2.581469 -0.761605 16 1 0 -0.382948 2.388638 1.034883 17 1 0 -0.974083 -0.214780 2.162617 18 8 0 -1.688246 1.334738 -0.103835 19 8 0 -1.778403 -1.023597 -1.229450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395611 0.000000 3 C 2.425878 1.403698 0.000000 4 C 2.803133 2.432435 1.408740 0.000000 5 C 2.420954 2.798834 2.430024 1.402048 0.000000 6 C 1.399588 2.422801 2.803666 2.426914 1.396006 7 H 4.038043 2.650003 2.166254 3.428370 4.587240 8 H 1.089192 2.156281 3.412398 3.892314 3.407255 9 H 2.155737 1.088329 2.163386 3.419455 3.887097 10 C 3.793106 2.516040 1.485074 2.495008 3.782498 11 C 4.302949 3.812991 2.529148 1.499912 2.508123 12 H 3.406568 3.888214 3.418742 2.163157 1.089438 13 H 2.160375 3.408258 3.892049 3.412567 2.156997 14 S 4.929598 3.856182 2.688235 3.014702 4.308552 15 H 4.831708 4.588833 3.430448 2.180094 2.666852 16 H 4.810835 4.277385 3.006987 2.162637 3.100084 17 H 4.414734 3.198438 2.153960 2.901807 4.210561 18 O 5.092934 4.310928 2.943425 2.478773 3.683868 19 O 4.741339 3.842506 3.027535 3.365172 4.364923 6 7 8 9 10 6 C 0.000000 7 H 4.829969 0.000000 8 H 2.160157 4.724829 0.000000 9 H 3.408172 2.411100 2.481340 0.000000 10 C 4.288131 1.103618 4.669866 2.734476 0.000000 11 C 3.795007 3.987670 5.392122 4.689975 2.899100 12 H 2.154818 5.546201 4.304271 4.976430 4.656040 13 H 1.088390 5.898667 2.487364 4.305518 5.376420 14 S 5.115286 2.443468 5.868954 4.201677 1.838774 15 H 4.047753 4.999076 5.899219 5.542290 3.935787 16 H 4.337047 4.285517 5.879735 5.094518 3.193807 17 H 4.821789 1.768681 5.296306 3.404839 1.105289 18 O 4.842262 3.634377 6.153342 4.976987 2.647630 19 O 4.964329 2.958902 5.570706 4.156728 2.657147 11 12 13 14 15 11 C 0.000000 12 H 2.710759 0.000000 13 H 4.664054 2.480085 0.000000 14 S 2.741830 4.924395 6.143842 0.000000 15 H 1.110056 2.437384 4.734859 3.481864 0.000000 16 H 1.110610 3.244534 5.182155 3.333570 1.811257 17 H 3.005486 4.994336 5.892254 2.430398 4.109211 18 O 1.435599 3.985346 5.781342 1.673094 2.009506 19 O 3.455160 4.993137 5.905098 1.458255 3.941175 16 17 18 19 16 H 0.000000 17 H 2.898105 0.000000 18 O 2.027606 2.836871 0.000000 19 O 4.326413 3.578719 2.614743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9507356 0.7967621 0.6656607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7809300969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000420 -0.000205 -0.000437 Rot= 1.000000 0.000257 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770236626519E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132313 0.000066735 0.000189641 2 6 0.000093050 0.000041644 0.000072225 3 6 0.000042338 -0.000075881 -0.000087948 4 6 -0.000023306 -0.000061101 -0.000137053 5 6 0.000048590 -0.000073247 -0.000062495 6 6 0.000077137 0.000047254 0.000108459 7 1 0.000004228 -0.000000358 -0.000027250 8 1 0.000000572 0.000025067 0.000028923 9 1 0.000008451 0.000009337 0.000010141 10 6 0.000029500 -0.000143075 -0.000119559 11 6 -0.000097756 -0.000008915 -0.000278343 12 1 0.000002470 -0.000011768 -0.000008856 13 1 0.000003210 0.000007983 0.000017429 14 16 -0.000154965 -0.000019105 0.000107320 15 1 -0.000052499 -0.000128772 0.000051220 16 1 0.000005254 -0.000046617 -0.000178325 17 1 0.000007479 -0.000032019 -0.000016516 18 8 0.000095337 0.000096889 0.000411844 19 8 -0.000221404 0.000305948 -0.000080857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411844 RMS 0.000110799 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 = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142422864 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.15919 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799400 -1.079518 0.038926 2 6 0 1.573120 -1.394349 0.625874 3 6 0 0.533145 -0.451305 0.636103 4 6 0 0.730073 0.812114 0.045395 5 6 0 1.964251 1.115648 -0.547283 6 6 0 2.996563 0.176082 -0.547171 7 1 0 -0.897768 -1.851978 1.461819 8 1 0 3.602705 -1.814998 0.031423 9 1 0 1.420141 -2.376322 1.069535 10 6 0 -0.792305 -0.780331 1.219683 11 6 0 -0.357625 1.845168 0.050075 12 1 0 2.118704 2.087029 -1.015794 13 1 0 3.951860 0.417068 -1.009689 14 16 0 -2.076255 -0.290444 -0.001012 15 1 0 -0.262802 2.561696 -0.792634 16 1 0 -0.368975 2.405550 1.009096 17 1 0 -0.970739 -0.228834 2.161003 18 8 0 -1.692044 1.335104 -0.088900 19 8 0 -1.786417 -1.012788 -1.234297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395489 0.000000 3 C 2.426352 1.403918 0.000000 4 C 2.803645 2.432317 1.408526 0.000000 5 C 2.420716 2.798100 2.429775 1.402353 0.000000 6 C 1.399612 2.422494 2.803958 2.427478 1.395870 7 H 4.036134 2.648305 2.165919 3.428340 4.586333 8 H 1.089168 2.156278 3.412843 3.892805 3.407069 9 H 2.155508 1.088351 2.163403 3.419237 3.886387 10 C 3.792630 2.514928 1.485140 2.496491 3.783583 11 C 4.303570 3.814944 2.531934 1.500103 2.506021 12 H 3.406288 3.887509 3.418464 2.163290 1.089467 13 H 2.160446 3.408035 3.892341 3.413088 2.156947 14 S 4.939255 3.863875 2.690865 3.015504 4.312910 15 H 4.829805 4.586183 3.428264 2.179250 2.666649 16 H 4.808902 4.284604 3.019034 2.162329 3.087088 17 H 4.409175 3.191593 2.153249 2.907255 4.213859 18 O 5.100962 4.315335 2.944206 2.481574 3.691446 19 O 4.759755 3.859056 3.032165 3.361637 4.366890 6 7 8 9 10 6 C 0.000000 7 H 4.828549 0.000000 8 H 2.160226 4.722464 0.000000 9 H 3.407875 2.408636 2.481199 0.000000 10 C 4.288591 1.103712 4.668898 2.732150 0.000000 11 C 3.793828 3.994204 5.392715 4.692624 2.906918 12 H 2.154522 5.545579 4.304037 4.975750 4.657582 13 H 1.088388 5.897103 2.487557 4.305323 5.376891 14 S 5.123418 2.442764 5.880128 4.209719 1.838100 15 H 4.046587 4.996625 5.897175 5.539313 3.936869 16 H 4.326586 4.314062 5.877340 5.105966 3.220775 17 H 4.820544 1.768836 5.288423 3.394011 1.105473 18 O 4.851431 3.632230 6.162142 4.980195 2.645181 19 O 4.976188 2.960233 5.593588 4.177185 2.657877 11 12 13 14 15 11 C 0.000000 12 H 2.706802 0.000000 13 H 4.661998 2.479772 0.000000 14 S 2.741740 4.927457 6.152737 0.000000 15 H 1.110208 2.438581 4.733911 3.471308 0.000000 16 H 1.110800 3.223380 5.167124 3.347164 1.811598 17 H 3.022153 4.999991 5.890879 2.429047 4.124585 18 O 1.435325 3.993285 5.791744 1.672647 2.010598 19 O 3.443686 4.990649 5.918003 1.458348 3.910678 16 17 18 19 16 H 0.000000 17 H 2.937514 0.000000 18 O 2.025331 2.833416 0.000000 19 O 4.327469 3.578823 2.614084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9562384 0.7943733 0.6639316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7037555293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000397 -0.000211 -0.000474 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770802249786E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 0.000105016 0.000054896 0.000156607 2 6 0.000073950 0.000036615 0.000057518 3 6 0.000034935 -0.000064377 -0.000072695 4 6 -0.000023644 -0.000041638 -0.000112278 5 6 0.000042503 -0.000061271 -0.000045942 6 6 0.000061149 0.000042941 0.000093072 7 1 0.000003429 0.000002108 -0.000024000 8 1 -0.000001125 0.000021379 0.000023592 9 1 0.000006442 0.000008017 0.000007972 10 6 0.000023959 -0.000121728 -0.000100273 11 6 -0.000109762 0.000001821 -0.000247344 12 1 0.000002458 -0.000009726 -0.000006547 13 1 0.000001562 0.000006976 0.000015231 14 16 -0.000125128 -0.000020370 0.000087283 15 1 -0.000054697 -0.000136106 0.000071426 16 1 -0.000002050 -0.000059759 -0.000187482 17 1 0.000006510 -0.000028689 -0.000016234 18 8 0.000134214 0.000101770 0.000359779 19 8 -0.000179719 0.000267139 -0.000059685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359779 RMS 0.000098429 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179901268 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.42509 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806023 -1.076383 0.047998 2 6 0 1.577867 -1.393317 0.629563 3 6 0 0.534157 -0.454019 0.631746 4 6 0 0.729516 0.808105 0.038271 5 6 0 1.965767 1.113417 -0.549883 6 6 0 3.001488 0.177857 -0.541634 7 1 0 -0.894884 -1.861198 1.448769 8 1 0 3.612065 -1.808864 0.047449 9 1 0 1.426203 -2.374242 1.076038 10 6 0 -0.790908 -0.787734 1.213723 11 6 0 -0.357325 1.842365 0.034331 12 1 0 2.119186 2.083769 -1.020925 13 1 0 3.958172 0.420815 -1.000231 14 16 0 -2.079353 -0.290505 0.001799 15 1 0 -0.270253 2.540416 -0.824765 16 1 0 -0.355319 2.423217 0.981373 17 1 0 -0.967533 -0.242887 2.159461 18 8 0 -1.695477 1.335388 -0.073704 19 8 0 -1.793943 -1.001890 -1.238995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395362 0.000000 3 C 2.426824 1.404141 0.000000 4 C 2.804153 2.432197 1.408309 0.000000 5 C 2.420478 2.797369 2.429529 1.402662 0.000000 6 C 1.399639 2.422186 2.804248 2.428036 1.395728 7 H 4.034205 2.646603 2.165603 3.428316 4.585441 8 H 1.089143 2.156270 3.413286 3.893289 3.406880 9 H 2.155275 1.088373 2.163422 3.419015 3.885681 10 C 3.792117 2.513775 1.485214 2.498015 3.784698 11 C 4.304189 3.816923 2.534764 1.500311 2.503882 12 H 3.406010 3.886806 3.418188 2.163424 1.089496 13 H 2.160516 3.407808 3.892629 3.413606 2.156893 14 S 4.948397 3.871115 2.693326 3.016291 4.317215 15 H 4.827673 4.583107 3.425660 2.178365 2.666772 16 H 4.807543 4.292657 3.031814 2.162150 3.073721 17 H 4.403717 3.184829 2.152571 2.912731 4.217150 18 O 5.108322 4.319165 2.944640 2.484181 3.698747 19 O 4.777194 3.874767 3.036427 3.357876 4.368617 6 7 8 9 10 6 C 0.000000 7 H 4.827128 0.000000 8 H 2.160297 4.720067 0.000000 9 H 3.407579 2.406156 2.481057 0.000000 10 C 4.289045 1.103803 4.667877 2.729752 0.000000 11 C 3.792617 4.000748 5.393302 4.695306 2.914856 12 H 2.154223 5.544977 4.303801 4.975072 4.659167 13 H 1.088386 5.895536 2.487748 4.305126 5.377355 14 S 5.131240 2.442082 5.890648 4.217211 1.837413 15 H 4.045508 4.993328 5.894861 5.535782 3.937398 16 H 4.316172 4.343478 5.875616 5.118436 3.248681 17 H 4.819343 1.768980 5.280682 3.383261 1.105656 18 O 4.860073 3.630018 6.170170 4.982784 2.642604 19 O 4.987411 2.961552 5.615253 4.196673 2.658528 11 12 13 14 15 11 C 0.000000 12 H 2.702766 0.000000 13 H 4.659897 2.479459 0.000000 14 S 2.741454 4.930605 6.161311 0.000000 15 H 1.110362 2.440578 4.733189 3.459793 0.000000 16 H 1.110983 3.201187 5.151949 3.360973 1.811935 17 H 3.039212 5.005599 5.889544 2.427738 4.139877 18 O 1.435043 4.001119 5.801607 1.672300 2.011828 19 O 3.431474 4.988128 5.930255 1.458458 3.878292 16 17 18 19 16 H 0.000000 17 H 2.978390 0.000000 18 O 2.023013 2.829819 0.000000 19 O 4.327936 3.578902 2.613516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616651 0.7921368 0.6623001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6337324843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000275 0.000064 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771290796704E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084168 0.000045612 0.000130861 2 6 0.000059470 0.000032366 0.000046480 3 6 0.000028793 -0.000055101 -0.000060620 4 6 -0.000024534 -0.000024883 -0.000093185 5 6 0.000036692 -0.000051555 -0.000033487 6 6 0.000048840 0.000039180 0.000080416 7 1 0.000002790 0.000003983 -0.000021350 8 1 -0.000002093 0.000018247 0.000019458 9 1 0.000004972 0.000006903 0.000006355 10 6 0.000019656 -0.000104717 -0.000084934 11 6 -0.000120244 0.000011270 -0.000220900 12 1 0.000002311 -0.000008057 -0.000004827 13 1 0.000000331 0.000006121 0.000013413 14 16 -0.000102046 -0.000020833 0.000071405 15 1 -0.000056590 -0.000143325 0.000091699 16 1 -0.000009015 -0.000073488 -0.000196725 17 1 0.000005754 -0.000025905 -0.000015968 18 8 0.000167924 0.000107608 0.000315288 19 8 -0.000147180 0.000236573 -0.000043379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315288 RMS 0.000089980 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221878044 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.69099 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812265 -1.073350 0.056700 2 6 0 1.582332 -1.392317 0.633064 3 6 0 0.535083 -0.456645 0.627536 4 6 0 0.728956 0.804215 0.031408 5 6 0 1.967302 1.111363 -0.552101 6 6 0 3.006217 0.179670 -0.536084 7 1 0 -0.892071 -1.870314 1.435820 8 1 0 3.620829 -1.802985 0.062682 9 1 0 1.431873 -2.372258 1.082156 10 6 0 -0.789592 -0.795083 1.207888 11 6 0 -0.357275 1.839360 0.018013 12 1 0 2.119813 2.080790 -1.025401 13 1 0 3.964257 0.424585 -0.990790 14 16 0 -2.082330 -0.290603 0.004619 15 1 0 -0.278430 2.517640 -0.857748 16 1 0 -0.342073 2.441427 0.951793 17 1 0 -0.964458 -0.256929 2.157986 18 8 0 -1.698508 1.335601 -0.058319 19 8 0 -1.801015 -0.990893 -1.243551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395231 0.000000 3 C 2.427290 1.404365 0.000000 4 C 2.804651 2.432075 1.408092 0.000000 5 C 2.420243 2.796646 2.429289 1.402969 0.000000 6 C 1.399668 2.421879 2.804534 2.428584 1.395584 7 H 4.032273 2.644914 2.165306 3.428295 4.584565 8 H 1.089118 2.156259 3.413725 3.893764 3.406690 9 H 2.155042 1.088397 2.163442 3.418793 3.884984 10 C 3.791575 2.512595 1.485299 2.499569 3.785837 11 C 4.304807 3.818913 2.537610 1.500534 2.501732 12 H 3.405736 3.886111 3.417915 2.163556 1.089523 13 H 2.160586 3.407580 3.892914 3.414115 2.156836 14 S 4.957062 3.877946 2.695635 3.017063 4.321453 15 H 4.825331 4.579598 3.422608 2.177442 2.667273 16 H 4.806735 4.301455 3.045221 2.162100 3.060062 17 H 4.398361 3.178150 2.151927 2.918220 4.220428 18 O 5.115012 4.322437 2.944737 2.486565 3.705707 19 O 4.793726 3.889713 3.040353 3.353906 4.370102 6 7 8 9 10 6 C 0.000000 7 H 4.825712 0.000000 8 H 2.160368 4.717659 0.000000 9 H 3.407286 2.403693 2.480913 0.000000 10 C 4.289493 1.103891 4.666816 2.727305 0.000000 11 C 3.791395 4.007226 5.393884 4.697997 2.922839 12 H 2.153927 5.544391 4.303567 4.974404 4.660779 13 H 1.088385 5.893973 2.487934 4.304928 5.377811 14 S 5.138757 2.441422 5.900567 4.224215 1.836717 15 H 4.044561 4.989103 5.892301 5.531678 3.937293 16 H 4.305853 4.373544 5.874534 5.131807 3.277325 17 H 4.818184 1.769117 5.273087 3.372600 1.105837 18 O 4.868149 3.627765 6.177436 4.984796 2.639929 19 O 4.998021 2.962869 5.635791 4.215288 2.659111 11 12 13 14 15 11 C 0.000000 12 H 2.698697 0.000000 13 H 4.657780 2.479151 0.000000 14 S 2.740937 4.933806 6.169566 0.000000 15 H 1.110513 2.443463 4.732755 3.447311 0.000000 16 H 1.111153 3.178087 5.136707 3.374852 1.812264 17 H 3.056564 5.011148 5.888250 2.426471 4.154939 18 O 1.434750 4.008756 5.810883 1.672070 2.013188 19 O 3.418517 4.985551 5.941871 1.458585 3.844075 16 17 18 19 16 H 0.000000 17 H 3.020495 0.000000 18 O 2.020668 2.826127 0.000000 19 O 4.327687 3.578964 2.613016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9670219 0.7900444 0.6607650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5708259367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000346 -0.000229 -0.000543 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771719976451E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069070 0.000038818 0.000111814 2 6 0.000049114 0.000028978 0.000038587 3 6 0.000023942 -0.000048002 -0.000051587 4 6 -0.000025683 -0.000011046 -0.000079344 5 6 0.000031644 -0.000043909 -0.000024389 6 6 0.000039951 0.000036242 0.000070693 7 1 0.000002315 0.000005376 -0.000019350 8 1 -0.000002525 0.000015739 0.000016409 9 1 0.000003958 0.000006016 0.000005202 10 6 0.000016477 -0.000092046 -0.000073513 11 6 -0.000128640 0.000019041 -0.000199710 12 1 0.000002096 -0.000006746 -0.000003585 13 1 -0.000000508 0.000005449 0.000011995 14 16 -0.000085184 -0.000020609 0.000059684 15 1 -0.000057922 -0.000149576 0.000110963 16 1 -0.000015494 -0.000087083 -0.000205042 17 1 0.000005208 -0.000023750 -0.000015811 18 8 0.000195936 0.000113402 0.000278152 19 8 -0.000123755 0.000213706 -0.000031168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278152 RMS 0.000084845 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.264369923 at pt 272 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 11.95689 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818179 -1.070393 0.065075 2 6 0 1.586563 -1.391345 0.636403 3 6 0 0.535941 -0.459201 0.623460 4 6 0 0.728404 0.800433 0.024796 5 6 0 1.968842 1.109484 -0.553971 6 6 0 3.010768 0.181534 -0.530528 7 1 0 -0.889329 -1.879340 1.422927 8 1 0 3.629084 -1.797312 0.077212 9 1 0 1.437223 -2.370360 1.087939 10 6 0 -0.788346 -0.802388 1.202151 11 6 0 -0.357479 1.836109 0.001223 12 1 0 2.120544 2.078083 -1.029281 13 1 0 3.970125 0.428397 -0.981382 14 16 0 -2.085206 -0.290720 0.007453 15 1 0 -0.287304 2.493430 -0.891283 16 1 0 -0.329322 2.459926 0.920500 17 1 0 -0.961489 -0.270986 2.156566 18 8 0 -1.701101 1.335754 -0.042850 19 8 0 -1.807741 -0.979805 -1.247962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.427748 1.404588 0.000000 4 C 2.805134 2.431952 1.407877 0.000000 5 C 2.420011 2.795938 2.429058 1.403271 0.000000 6 C 1.399699 2.421577 2.804817 2.429117 1.395439 7 H 4.030356 2.643256 2.165026 3.428266 4.583703 8 H 1.089094 2.156245 3.414156 3.894223 3.406502 9 H 2.154809 1.088420 2.163464 3.418571 3.884302 10 C 3.791014 2.511401 1.485394 2.501145 3.786991 11 C 4.305419 3.820891 2.540438 1.500773 2.499598 12 H 3.405468 3.885430 3.417650 2.163683 1.089550 13 H 2.160654 3.407353 3.893195 3.414610 2.156778 14 S 4.965319 3.884436 2.697826 3.017833 4.325630 15 H 4.822809 4.575662 3.419095 2.176488 2.668198 16 H 4.806420 4.310872 3.059120 2.162172 3.046197 17 H 4.393094 3.171541 2.151310 2.923716 4.223688 18 O 5.121043 4.325181 2.944519 2.488702 3.712267 19 O 4.809512 3.904036 3.044026 3.349805 4.371422 6 7 8 9 10 6 C 0.000000 7 H 4.824307 0.000000 8 H 2.160439 4.715266 0.000000 9 H 3.406999 2.401284 2.480767 0.000000 10 C 4.289935 1.103977 4.665731 2.724837 0.000000 11 C 3.790179 4.013560 5.394460 4.700669 2.930792 12 H 2.153637 5.543812 4.303337 4.973751 4.662407 13 H 1.088383 5.892423 2.488115 4.304733 5.378261 14 S 5.146008 2.440778 5.909974 4.230823 1.836016 15 H 4.043796 4.983886 5.889528 5.527003 3.936486 16 H 4.295667 4.404006 5.874027 5.145909 3.306467 17 H 4.817060 1.769247 5.265619 3.362016 1.106017 18 O 4.875630 3.625507 6.183962 4.986285 2.637195 19 O 5.008138 2.964168 5.655393 4.233186 2.659642 11 12 13 14 15 11 C 0.000000 12 H 2.694641 0.000000 13 H 4.655676 2.478852 0.000000 14 S 2.740162 4.937042 6.177537 0.000000 15 H 1.110658 2.447302 4.732671 3.433901 0.000000 16 H 1.111311 3.154250 5.121475 3.388634 1.812580 17 H 3.074115 5.016640 5.886991 2.425246 4.169641 18 O 1.434441 4.016102 5.819531 1.671970 2.014666 19 O 3.404863 4.982963 5.952968 1.458729 3.808190 16 17 18 19 16 H 0.000000 17 H 3.063556 0.000000 18 O 2.018312 2.822422 0.000000 19 O 4.326627 3.579019 2.612562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723252 0.7880779 0.6593163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5144449465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16D.chk" B after Tr= 0.000321 -0.000240 -0.000571 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772106201635E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058784 0.000034245 0.000098589 2 6 0.000042202 0.000026419 0.000033149 3 6 0.000020307 -0.000042917 -0.000045317 4 6 -0.000026794 -0.000000133 -0.000070172 5 6 0.000027655 -0.000038030 -0.000017776 6 6 0.000034086 0.000034299 0.000063946 7 1 0.000001992 0.000006420 -0.000017994 8 1 -0.000002605 0.000013840 0.000014283 9 1 0.000003309 0.000005333 0.000004409 10 6 0.000014241 -0.000083421 -0.000065702 11 6 -0.000134689 0.000024828 -0.000184288 12 1 0.000001876 -0.000005741 -0.000002697 13 1 -0.000001024 0.000004973 0.000010997 14 16 -0.000073731 -0.000019859 0.000052030 15 1 -0.000058537 -0.000154239 0.000128254 16 1 -0.000021349 -0.000099847 -0.000211673 17 1 0.000004861 -0.000022257 -0.000015843 18 8 0.000218028 0.000118337 0.000248084 19 8 -0.000108612 0.000197751 -0.000022279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248084 RMS 0.000082157 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 = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302696074 at pt 180 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 = 0.26590 NET REACTION COORDINATE UP TO THIS POINT = 12.22279 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001391 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.22279 2 -0.07176 -11.95689 3 -0.07172 -11.69099 4 -0.07167 -11.42509 5 -0.07162 -11.15919 6 -0.07155 -10.89329 7 -0.07147 -10.62739 8 -0.07138 -10.36148 9 -0.07128 -10.09556 10 -0.07115 -9.82964 11 -0.07101 -9.56372 12 -0.07086 -9.29781 13 -0.07068 -9.03190 14 -0.07047 -8.76599 15 -0.07025 -8.50009 16 -0.07000 -8.23420 17 -0.06972 -7.96832 18 -0.06942 -7.70245 19 -0.06908 -7.43660 20 -0.06871 -7.17078 21 -0.06830 -6.90497 22 -0.06784 -6.63920 23 -0.06734 -6.37344 24 -0.06678 -6.10770 25 -0.06615 -5.84198 26 -0.06544 -5.57628 27 -0.06464 -5.31065 28 -0.06372 -5.04517 29 -0.06265 -4.78007 30 -0.06134 -4.51536 31 -0.05966 -4.25069 32 -0.05745 -3.98619 33 -0.05449 -3.72151 34 -0.05061 -3.45617 35 -0.04579 -3.19047 36 -0.04024 -2.92463 37 -0.03421 -2.65875 38 -0.02801 -2.39285 39 -0.02193 -2.12694 40 -0.01628 -1.86104 41 -0.01132 -1.59514 42 -0.00725 -1.32924 43 -0.00418 -1.06336 44 -0.00208 -0.79749 45 -0.00081 -0.53165 46 -0.00018 -0.26585 47 0.00000 0.00000 48 -0.00012 0.26584 49 -0.00044 0.53167 50 -0.00086 0.79754 51 -0.00135 1.06342 52 -0.00185 1.32931 53 -0.00234 1.59520 54 -0.00282 1.86109 55 -0.00327 2.12698 56 -0.00368 2.39287 57 -0.00407 2.65877 58 -0.00442 2.92466 59 -0.00474 3.19055 60 -0.00503 3.45645 61 -0.00529 3.72234 62 -0.00552 3.98823 63 -0.00574 4.25412 64 -0.00593 4.52002 65 -0.00611 4.78591 66 -0.00627 5.05180 67 -0.00642 5.31769 68 -0.00655 5.58359 69 -0.00667 5.84948 70 -0.00678 6.11537 71 -0.00689 6.38126 72 -0.00698 6.64715 73 -0.00706 6.91303 74 -0.00714 7.17891 75 -0.00721 7.44477 76 -0.00727 7.71063 77 -0.00733 7.97647 78 -0.00739 8.24229 79 -0.00744 8.50810 80 -0.00748 8.77389 81 -0.00753 9.03968 82 -0.00757 9.30546 83 -0.00761 9.57125 84 -0.00765 9.83705 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818179 -1.070393 0.065075 2 6 0 1.586563 -1.391345 0.636403 3 6 0 0.535941 -0.459201 0.623460 4 6 0 0.728404 0.800433 0.024796 5 6 0 1.968842 1.109484 -0.553971 6 6 0 3.010768 0.181534 -0.530528 7 1 0 -0.889329 -1.879340 1.422927 8 1 0 3.629084 -1.797312 0.077212 9 1 0 1.437223 -2.370360 1.087939 10 6 0 -0.788346 -0.802388 1.202151 11 6 0 -0.357479 1.836109 0.001223 12 1 0 2.120544 2.078083 -1.029281 13 1 0 3.970125 0.428397 -0.981382 14 16 0 -2.085206 -0.290720 0.007453 15 1 0 -0.287304 2.493430 -0.891283 16 1 0 -0.329322 2.459926 0.920500 17 1 0 -0.961489 -0.270986 2.156566 18 8 0 -1.701101 1.335754 -0.042850 19 8 0 -1.807741 -0.979805 -1.247962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.427748 1.404588 0.000000 4 C 2.805134 2.431952 1.407877 0.000000 5 C 2.420011 2.795938 2.429058 1.403271 0.000000 6 C 1.399699 2.421577 2.804817 2.429117 1.395439 7 H 4.030356 2.643256 2.165026 3.428266 4.583703 8 H 1.089094 2.156245 3.414156 3.894223 3.406502 9 H 2.154809 1.088420 2.163464 3.418571 3.884302 10 C 3.791014 2.511401 1.485394 2.501145 3.786991 11 C 4.305419 3.820891 2.540438 1.500773 2.499598 12 H 3.405468 3.885430 3.417650 2.163683 1.089550 13 H 2.160654 3.407353 3.893195 3.414610 2.156778 14 S 4.965319 3.884436 2.697826 3.017833 4.325630 15 H 4.822809 4.575662 3.419095 2.176488 2.668198 16 H 4.806420 4.310872 3.059120 2.162172 3.046197 17 H 4.393094 3.171541 2.151310 2.923716 4.223688 18 O 5.121043 4.325181 2.944519 2.488702 3.712267 19 O 4.809512 3.904036 3.044026 3.349805 4.371422 6 7 8 9 10 6 C 0.000000 7 H 4.824307 0.000000 8 H 2.160439 4.715266 0.000000 9 H 3.406999 2.401284 2.480767 0.000000 10 C 4.289935 1.103977 4.665731 2.724837 0.000000 11 C 3.790179 4.013560 5.394460 4.700669 2.930792 12 H 2.153637 5.543812 4.303337 4.973751 4.662407 13 H 1.088383 5.892423 2.488115 4.304733 5.378261 14 S 5.146008 2.440778 5.909974 4.230823 1.836016 15 H 4.043796 4.983886 5.889528 5.527003 3.936486 16 H 4.295667 4.404006 5.874027 5.145909 3.306467 17 H 4.817060 1.769247 5.265619 3.362016 1.106017 18 O 4.875630 3.625507 6.183962 4.986285 2.637195 19 O 5.008138 2.964168 5.655393 4.233186 2.659642 11 12 13 14 15 11 C 0.000000 12 H 2.694641 0.000000 13 H 4.655676 2.478852 0.000000 14 S 2.740162 4.937042 6.177537 0.000000 15 H 1.110658 2.447302 4.732671 3.433901 0.000000 16 H 1.111311 3.154250 5.121475 3.388634 1.812580 17 H 3.074115 5.016640 5.886991 2.425246 4.169641 18 O 1.434441 4.016102 5.819531 1.671970 2.014666 19 O 3.404863 4.982963 5.952968 1.458729 3.808190 16 17 18 19 16 H 0.000000 17 H 3.063556 0.000000 18 O 2.018312 2.822422 0.000000 19 O 4.326627 3.579019 2.612562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9723252 0.7880779 0.6593163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06660 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60550 -0.57989 -0.56729 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52638 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44767 -0.43997 -0.40670 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32351 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11515 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111175 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194255 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111288 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164424 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846209 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010977 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.850093 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.777238 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807105 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585869 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.675177 Mulliken charges: 1 1 C -0.111175 2 C -0.194255 3 C 0.100503 4 C -0.111288 5 C -0.125247 6 C -0.164424 7 H 0.189220 8 H 0.145570 9 H 0.153791 10 C -0.609076 11 C -0.010977 12 H 0.147115 13 H 0.149907 14 S 1.222762 15 H 0.146436 16 H 0.139290 17 H 0.192895 18 O -0.585869 19 O -0.675177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034395 2 C -0.040464 3 C 0.100503 4 C -0.111288 5 C 0.021868 6 C -0.014517 10 C -0.226962 11 C 0.274749 14 S 1.222762 18 O -0.585869 19 O -0.675177 APT charges: 1 1 C -0.111175 2 C -0.194255 3 C 0.100503 4 C -0.111288 5 C -0.125247 6 C -0.164424 7 H 0.189220 8 H 0.145570 9 H 0.153791 10 C -0.609076 11 C -0.010977 12 H 0.147115 13 H 0.149907 14 S 1.222762 15 H 0.146436 16 H 0.139290 17 H 0.192895 18 O -0.585869 19 O -0.675177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034395 2 C -0.040464 3 C 0.100503 4 C -0.111288 5 C 0.021868 6 C -0.014517 10 C -0.226962 11 C 0.274749 14 S 1.222762 18 O -0.585869 19 O -0.675177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7462 Y= 0.9005 Z= 3.7629 Tot= 3.9405 N-N= 3.445144449465D+02 E-N=-6.173509368288D+02 KE=-3.445372651968D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.268 -2.017 97.416 -11.219 -8.926 52.365 This type of calculation cannot be archived. NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:53:12 2017.