Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10852. 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 28-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21585 1.28289 1.58568 C 0.27038 -0.09727 1.4566 C -0.77505 -0.80139 0.68201 C -1.42003 0.00266 -0.38972 C -0.9052 1.39076 -0.53592 C -0.39651 2.05533 0.57749 C -2.40593 -0.44802 -1.1774 C -1.11386 -2.06973 0.95734 O 0.79348 0.81567 -1.21518 O 1.88572 -1.509 -0.63213 S 1.61999 -0.12122 -0.43767 H -2.82496 -1.44191 -1.09751 H -2.86274 0.14272 -1.95848 H -0.64313 -2.65388 1.7343 H -1.87619 -2.61563 0.42219 H -1.1978 1.94 -1.43288 H -0.33376 3.13771 0.60069 H 0.74553 1.78428 2.39627 H 0.82177 -0.69851 2.18016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215853 1.282885 1.585675 2 6 0 0.270377 -0.097270 1.456598 3 6 0 -0.775046 -0.801390 0.682009 4 6 0 -1.420032 0.002660 -0.389722 5 6 0 -0.905199 1.390755 -0.535918 6 6 0 -0.396509 2.055333 0.577487 7 6 0 -2.405928 -0.448023 -1.177399 8 6 0 -1.113864 -2.069731 0.957343 9 8 0 0.793475 0.815668 -1.215176 10 8 0 1.885717 -1.508997 -0.632125 11 16 0 1.619989 -0.121217 -0.437673 12 1 0 -2.824955 -1.441908 -1.097512 13 1 0 -2.862735 0.142722 -1.958482 14 1 0 -0.643131 -2.653875 1.734302 15 1 0 -1.876194 -2.615626 0.422187 16 1 0 -1.197801 1.940003 -1.432884 17 1 0 -0.333755 3.137705 0.600689 18 1 0 0.745526 1.784282 2.396274 19 1 0 0.821767 -0.698507 2.180163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478446 1.479420 0.000000 4 C 2.866581 2.505268 1.486980 0.000000 5 C 2.401989 2.750694 2.511132 1.487694 0.000000 6 C 1.410002 2.418940 2.883588 2.489289 1.392875 7 C 4.183821 3.771416 2.498408 1.339978 2.458615 8 C 3.661008 2.460890 1.341378 2.490608 3.774696 9 O 2.897707 2.871492 2.945241 2.498393 1.917710 10 O 3.937218 2.994171 3.050789 3.643054 4.025796 11 S 2.834967 2.326003 2.729930 3.042922 2.944875 12 H 4.885745 4.232329 2.789101 2.135779 3.467684 13 H 4.831017 4.640771 3.495996 2.135888 2.722723 14 H 4.032124 2.729074 2.134578 3.488873 4.645601 15 H 4.574795 3.466971 2.138104 2.778975 4.232244 16 H 3.397340 3.828202 3.488084 2.211531 1.091713 17 H 2.170858 3.400385 3.964571 3.462574 2.161078 18 H 1.090423 2.156153 3.454930 3.952922 3.387847 19 H 2.155565 1.090442 2.192000 3.481610 3.837255 6 7 8 9 10 6 C 0.000000 7 C 3.658440 0.000000 8 C 4.204170 2.975985 0.000000 9 O 2.483238 3.440134 4.084521 0.000000 10 O 4.401837 4.454347 3.440686 2.633820 0.000000 11 S 3.135950 4.106337 3.635482 1.471526 1.426309 12 H 4.575332 1.081560 2.746711 4.266559 4.734080 13 H 4.021379 1.080622 4.056542 3.791205 5.199538 14 H 4.855480 4.056013 1.080037 4.775038 3.647711 15 H 4.902188 2.745505 1.079602 4.645629 4.060563 16 H 2.167247 2.688403 4.668854 2.297108 4.695200 17 H 1.084438 4.506988 5.277609 3.155926 5.295066 18 H 2.164647 5.261747 4.514562 3.739396 4.617025 19 H 3.411217 4.664116 2.668747 3.717775 3.114137 11 12 13 14 15 11 S 0.000000 12 H 4.683710 0.000000 13 H 4.741027 1.803815 0.000000 14 H 4.031568 3.774704 5.136560 0.000000 15 H 4.380038 2.141786 3.774829 1.800987 0.000000 16 H 3.630291 3.767947 2.505689 5.607356 4.965406 17 H 3.939021 5.482957 4.681348 5.909585 5.959178 18 H 3.525176 5.946695 5.888817 4.697213 5.489046 19 H 2.797050 4.959272 5.604606 2.483583 3.747642 16 17 18 19 16 H 0.000000 17 H 2.513262 0.000000 18 H 4.296885 2.494138 0.000000 19 H 4.908615 4.306564 2.493343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956998 1.1015246 0.9363190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5532969556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953542051946E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=9.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.41D-06 Max=9.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60122 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01506 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339884 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.319929 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358007 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610827 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612394 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 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 0.843400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838980 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841046 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856818 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833270 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863395 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.832232 Mulliken charges: 1 1 C -0.005631 2 C -0.345830 3 C 0.069534 4 C -0.021793 5 C 0.122804 6 C -0.339884 7 C -0.319929 8 C -0.358007 9 O -0.610827 10 O -0.612394 11 S 1.169970 12 H 0.161127 13 H 0.156600 14 H 0.161020 15 H 0.158954 16 H 0.143182 17 H 0.166730 18 H 0.136605 19 H 0.167768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130973 2 C -0.178061 3 C 0.069534 4 C -0.021793 5 C 0.265987 6 C -0.173154 7 C -0.002202 8 C -0.038033 9 O -0.610827 10 O -0.612394 11 S 1.169970 APT charges: 1 1 C -0.005631 2 C -0.345830 3 C 0.069534 4 C -0.021793 5 C 0.122804 6 C -0.339884 7 C -0.319929 8 C -0.358007 9 O -0.610827 10 O -0.612394 11 S 1.169970 12 H 0.161127 13 H 0.156600 14 H 0.161020 15 H 0.158954 16 H 0.143182 17 H 0.166730 18 H 0.136605 19 H 0.167768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130973 2 C -0.178061 3 C 0.069534 4 C -0.021793 5 C 0.265987 6 C -0.173154 7 C -0.002202 8 C -0.038033 9 O -0.610827 10 O -0.612394 11 S 1.169970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6178 Y= 1.0776 Z= 1.4843 Tot= 1.9355 N-N= 3.495532969556D+02 E-N=-6.274402101900D+02 KE=-3.453927867828D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.818 -17.990 123.244 17.786 -5.492 75.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000100 0.000012803 -0.000003427 2 6 0.000000809 -0.000019754 -0.000011922 3 6 -0.000004600 0.000003325 0.000006061 4 6 -0.000000107 -0.000004165 0.000002316 5 6 -0.000001882 -0.000010957 -0.000015416 6 6 0.000020813 0.000006297 0.000006174 7 6 0.000001407 -0.000001616 -0.000001508 8 6 0.000000519 0.000000208 -0.000000313 9 8 -0.000010437 0.000026104 0.000006243 10 8 -0.000008240 0.000002753 0.000007730 11 16 0.000015398 -0.000013984 -0.000000169 12 1 0.000000305 0.000000090 -0.000000418 13 1 -0.000000236 0.000000204 -0.000000058 14 1 -0.000000388 0.000000111 0.000000156 15 1 0.000000247 -0.000000188 -0.000000209 16 1 -0.000008964 -0.000002311 0.000000117 17 1 -0.000002185 0.000000784 0.000001268 18 1 -0.000001613 -0.000000160 0.000001285 19 1 -0.000000746 0.000000457 0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026104 RMS 0.000007469 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 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169048 1.276833 1.604925 2 6 0 0.209643 -0.096993 1.488520 3 6 0 -0.823479 -0.802874 0.698894 4 6 0 -1.469017 0.002164 -0.371893 5 6 0 -0.976983 1.398211 -0.506280 6 6 0 -0.448191 2.053959 0.590660 7 6 0 -2.452894 -0.451511 -1.161152 8 6 0 -1.161129 -2.071985 0.973085 9 8 0 0.764802 0.806311 -1.205815 10 8 0 1.840158 -1.511886 -0.615083 11 16 0 1.575765 -0.124589 -0.427667 12 1 0 -2.866877 -1.447571 -1.085576 13 1 0 -2.912352 0.140021 -1.940076 14 1 0 -0.691771 -2.655929 1.751126 15 1 0 -1.921417 -2.618700 0.435511 16 1 0 -1.261859 1.941754 -1.408572 17 1 0 -0.366817 3.135703 0.613508 18 1 0 0.709176 1.785143 2.404432 19 1 0 0.768202 -0.701805 2.203774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379347 0.000000 3 C 2.476123 1.479567 0.000000 4 C 2.866329 2.507761 1.487074 0.000000 5 C 2.405266 2.760968 2.514117 1.486306 0.000000 6 C 1.419028 2.421877 2.883409 2.485650 1.383078 7 C 4.184845 3.773002 2.497643 1.340435 2.455329 8 C 3.658302 2.458715 1.341577 2.491155 3.776862 9 O 2.911455 2.895444 2.956354 2.516352 1.968123 10 O 3.936750 3.014240 3.053554 3.647208 4.051764 11 S 2.841526 2.353470 2.735979 3.047929 2.973486 12 H 4.886514 4.232613 2.788448 2.136607 3.464934 13 H 4.832639 4.643092 3.495226 2.135748 2.717438 14 H 4.028524 2.725741 2.135030 3.489525 4.649009 15 H 4.573046 3.465436 2.138238 2.779478 4.232553 16 H 3.401584 3.836007 3.488062 2.208988 1.091203 17 H 2.173812 3.398276 3.965883 3.464813 2.155251 18 H 1.090563 2.151944 3.457705 3.953671 3.386014 19 H 2.152352 1.090585 2.192790 3.483501 3.847094 6 7 8 9 10 6 C 0.000000 7 C 3.655825 0.000000 8 C 4.204514 2.974821 0.000000 9 O 2.501060 3.455094 4.091626 0.000000 10 O 4.405180 4.455657 3.441470 2.622860 0.000000 11 S 3.143160 4.107915 3.639374 1.459366 1.424648 12 H 4.573896 1.081310 2.745460 4.275926 4.730928 13 H 4.017446 1.080617 4.055398 3.808484 5.202957 14 H 4.856857 4.054921 1.080110 4.780399 3.649444 15 H 4.901857 2.743814 1.079778 4.651927 4.059339 16 H 2.161383 2.684678 4.668248 2.331887 4.709540 17 H 1.085042 4.513229 5.280174 3.164896 5.289638 18 H 2.168300 5.264474 4.519317 3.741000 4.611615 19 H 3.417014 4.664851 2.667266 3.728233 3.122703 11 12 13 14 15 11 S 0.000000 12 H 4.681900 0.000000 13 H 4.743479 1.803521 0.000000 14 H 4.036898 3.773340 5.135493 0.000000 15 H 4.381318 2.139894 3.773051 1.801182 0.000000 16 H 3.644730 3.764032 2.500574 5.607797 4.963205 17 H 3.935375 5.490318 4.687713 5.911242 5.963357 18 H 3.524037 5.951365 5.890385 4.702401 5.494588 19 H 2.812440 4.958810 5.605947 2.480930 3.746370 16 17 18 19 16 H 0.000000 17 H 2.513050 0.000000 18 H 4.295172 2.487807 0.000000 19 H 4.915140 4.306238 2.495728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2933465 1.0957355 0.9332311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2199105089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.090402 -0.004565 0.031456 Rot= 1.000000 0.000007 -0.000038 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917789242908E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120311 0.000066530 0.000394121 2 6 -0.002213207 -0.000051478 0.002505206 3 6 -0.000188889 0.000203254 0.000170483 4 6 -0.000422625 0.000417758 0.000264729 5 6 -0.004099521 0.001276289 0.001771309 6 6 -0.000335388 0.000398291 0.000039475 7 6 0.000224994 -0.000202803 -0.000058765 8 6 0.000130976 0.000055271 -0.000195231 9 8 0.004014163 -0.000915430 -0.002275799 10 8 0.000597637 -0.000216925 0.000133227 11 16 0.002288302 -0.001013733 -0.002723666 12 1 0.000115413 -0.000046533 -0.000090998 13 1 -0.000031896 -0.000006326 0.000037959 14 1 -0.000015452 0.000008791 0.000004943 15 1 0.000055581 -0.000014970 -0.000063937 16 1 -0.000377831 0.000107386 0.000152656 17 1 0.000173609 -0.000068156 -0.000053729 18 1 0.000105831 0.000003723 -0.000157565 19 1 -0.000142007 -0.000000939 0.000145581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099521 RMS 0.001111668 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 = 0.000006788 at pt 18 Maximum DWI gradient std dev = 0.039403631 at pt 21 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.30503 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170067 1.274549 1.607539 2 6 0 0.196367 -0.094783 1.503562 3 6 0 -0.825000 -0.801554 0.699904 4 6 0 -1.471320 0.004418 -0.369910 5 6 0 -1.000583 1.407232 -0.493684 6 6 0 -0.451365 2.055410 0.588491 7 6 0 -2.451827 -0.452991 -1.161798 8 6 0 -1.160468 -2.071928 0.971791 9 8 0 0.783540 0.801086 -1.215039 10 8 0 1.842920 -1.513187 -0.614512 11 16 0 1.580419 -0.126119 -0.434284 12 1 0 -2.859139 -1.451964 -1.091800 13 1 0 -2.914504 0.139301 -1.938236 14 1 0 -0.692622 -2.655634 1.751020 15 1 0 -1.917575 -2.619967 0.430780 16 1 0 -1.283822 1.947579 -1.397973 17 1 0 -0.353948 3.136228 0.610109 18 1 0 0.719544 1.787983 2.397179 19 1 0 0.759174 -0.702201 2.213359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373525 0.000000 3 C 2.474704 1.479386 0.000000 4 C 2.866651 2.510163 1.487219 0.000000 5 C 2.408976 2.770872 2.516787 1.484857 0.000000 6 C 1.426317 2.424921 2.883445 2.483024 1.375819 7 C 4.186639 3.774306 2.496797 1.340785 2.452125 8 C 3.656967 2.456194 1.341758 2.491587 3.778590 9 O 2.927022 2.922010 2.970329 2.536398 2.017638 10 O 3.937945 3.034674 3.058089 3.653374 4.077862 11 S 2.849561 2.381560 2.743835 3.055207 3.002710 12 H 4.888393 4.232489 2.787644 2.137338 3.462221 13 H 4.834861 4.645243 3.494426 2.135561 2.712465 14 H 4.026308 2.722039 2.135412 3.490070 4.651927 15 H 4.572774 3.463549 2.138405 2.779864 4.232475 16 H 3.405857 3.844620 3.488457 2.206342 1.090842 17 H 2.176076 3.397137 3.966873 3.466582 2.150796 18 H 1.090446 2.148737 3.460067 3.954462 3.385395 19 H 2.149791 1.090651 2.193176 3.485353 3.856752 6 7 8 9 10 6 C 0.000000 7 C 3.654783 0.000000 8 C 4.205314 2.973343 0.000000 9 O 2.520127 3.470323 4.100683 0.000000 10 O 4.409744 4.457397 3.442222 2.615106 0.000000 11 S 3.151711 4.110368 3.643581 1.450622 1.423147 12 H 4.574103 1.081087 2.743765 4.284918 4.726617 13 H 4.015330 1.080619 4.053941 3.825768 5.207307 14 H 4.858355 4.053510 1.080181 4.788055 3.651013 15 H 4.902428 2.741808 1.079931 4.659221 4.056959 16 H 2.156537 2.680066 4.667701 2.371053 4.729400 17 H 1.085415 4.519209 5.282630 3.174576 5.286113 18 H 2.171151 5.267436 4.523836 3.745154 4.607600 19 H 3.421990 4.665224 2.665083 3.743578 3.135133 11 12 13 14 15 11 S 0.000000 12 H 4.679729 0.000000 13 H 4.747278 1.803231 0.000000 14 H 4.042365 3.771504 5.134105 0.000000 15 H 4.382188 2.137528 3.770897 1.801338 0.000000 16 H 3.665077 3.759289 2.494168 5.608497 4.960691 17 H 3.933883 5.497634 4.693834 5.912871 5.967485 18 H 3.524496 5.956274 5.892391 4.707172 5.500105 19 H 2.831312 4.957661 5.607118 2.477371 3.744382 16 17 18 19 16 H 0.000000 17 H 2.511960 0.000000 18 H 4.294429 2.482694 0.000000 19 H 4.923096 4.306157 2.497274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2902782 1.0892817 0.9295739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8239967906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= 0.000010 0.000030 -0.000004 Rot= 1.000000 -0.000009 -0.000028 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827990192494E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.60D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168958 -0.000111588 0.000585610 2 6 -0.003545883 0.000273826 0.003934089 3 6 -0.000457774 0.000383821 0.000372843 4 6 -0.000791145 0.000661296 0.000567634 5 6 -0.006248898 0.002111840 0.003075799 6 6 -0.000613755 0.000480601 -0.000074968 7 6 0.000337722 -0.000405576 -0.000158851 8 6 0.000188857 0.000032463 -0.000380019 9 8 0.006454810 -0.001524877 -0.003596611 10 8 0.001036529 -0.000500033 0.000231756 11 16 0.003616399 -0.001427882 -0.004568224 12 1 0.000196832 -0.000087438 -0.000151768 13 1 -0.000051517 -0.000021091 0.000049253 14 1 -0.000022050 0.000009472 -0.000003329 15 1 0.000101233 -0.000028679 -0.000113338 16 1 -0.000584519 0.000175111 0.000251365 17 1 0.000264585 -0.000049914 -0.000076731 18 1 0.000194065 0.000033364 -0.000194195 19 1 -0.000244450 -0.000004718 0.000249683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454810 RMS 0.001774870 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 = 0.000005549 at pt 14 Maximum DWI gradient std dev = 0.025590443 at pt 25 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.61005 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170935 1.273020 1.610046 2 6 0 0.182922 -0.092679 1.518346 3 6 0 -0.827133 -0.799973 0.701451 4 6 0 -1.474386 0.006865 -0.367395 5 6 0 -1.023587 1.415680 -0.481280 6 6 0 -0.454210 2.056961 0.587153 7 6 0 -2.450668 -0.454703 -1.162593 8 6 0 -1.159785 -2.071939 0.970231 9 8 0 0.801945 0.796627 -1.225097 10 8 0 1.846001 -1.514911 -0.613826 11 16 0 1.585497 -0.127940 -0.440963 12 1 0 -2.850387 -1.456943 -1.098752 13 1 0 -2.916808 0.138203 -1.936491 14 1 0 -0.693469 -2.655440 1.750618 15 1 0 -1.913030 -2.621553 0.425196 16 1 0 -1.308649 1.954416 -1.385699 17 1 0 -0.342361 3.136778 0.607073 18 1 0 0.729210 1.790604 2.390612 19 1 0 0.748055 -0.702210 2.224564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368826 0.000000 3 C 2.473657 1.479119 0.000000 4 C 2.867141 2.512488 1.487398 0.000000 5 C 2.412649 2.780164 2.519239 1.483560 0.000000 6 C 1.432368 2.427758 2.883437 2.480891 1.370029 7 C 4.188717 3.775485 2.495944 1.341086 2.449302 8 C 3.656354 2.453724 1.341938 2.491915 3.780069 9 O 2.943324 2.949667 2.985735 2.557550 2.066170 10 O 3.940052 3.055280 3.063778 3.660805 4.103713 11 S 2.858375 2.409845 2.752729 3.063734 3.031782 12 H 4.890671 4.232184 2.786736 2.137988 3.459831 13 H 4.837343 4.647314 3.493659 2.135391 2.708113 14 H 4.024891 2.718410 2.135737 3.490512 4.654499 15 H 4.573234 3.461675 2.138608 2.780142 4.232264 16 H 3.409979 3.853421 3.489228 2.203944 1.090629 17 H 2.177848 3.396429 3.967609 3.468059 2.147268 18 H 1.090344 2.146167 3.462161 3.955270 3.385355 19 H 2.147611 1.090710 2.193319 3.487160 3.865975 6 7 8 9 10 6 C 0.000000 7 C 3.654574 0.000000 8 C 4.206234 2.971661 0.000000 9 O 2.539807 3.485575 4.110538 0.000000 10 O 4.414928 4.459434 3.443003 2.609006 0.000000 11 S 3.160889 4.113168 3.647900 1.443483 1.421771 12 H 4.575092 1.080896 2.741723 4.293492 4.721713 13 H 4.014325 1.080621 4.052270 3.843011 5.212157 14 H 4.859796 4.051887 1.080244 4.796656 3.652439 15 H 4.903354 2.739593 1.080054 4.666746 4.053953 16 H 2.152377 2.675414 4.667344 2.412650 4.752245 17 H 1.085777 4.524977 5.284960 3.184743 5.283723 18 H 2.173451 5.270512 4.528247 3.750551 4.604378 19 H 3.426307 4.665396 2.662586 3.761592 3.149988 11 12 13 14 15 11 S 0.000000 12 H 4.677178 0.000000 13 H 4.751651 1.802972 0.000000 14 H 4.047835 3.769297 5.132490 0.000000 15 H 4.382696 2.134801 3.768473 1.801450 0.000000 16 H 3.688470 3.754552 2.487605 5.609430 4.958237 17 H 3.933624 5.504753 4.699889 5.914454 5.971471 18 H 3.525884 5.961186 5.894718 4.711784 5.505581 19 H 2.852390 4.956091 5.608199 2.473403 3.742055 16 17 18 19 16 H 0.000000 17 H 2.510544 0.000000 18 H 4.294208 2.478197 0.000000 19 H 4.931703 4.306172 2.498410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2869398 1.0825268 0.9256358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4022318259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000047 0.000031 0.000023 Rot= 1.000000 -0.000018 -0.000020 -0.000019 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) = 0.707901012572E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000179929 -0.000043258 0.000678742 2 6 -0.004267359 0.000438886 0.004576244 3 6 -0.000788332 0.000547784 0.000632734 4 6 -0.001190154 0.000825341 0.000880254 5 6 -0.007171212 0.002401914 0.003708650 6 6 -0.000673508 0.000560503 0.000026130 7 6 0.000420104 -0.000580282 -0.000257233 8 6 0.000224053 -0.000002197 -0.000550906 9 8 0.007568983 -0.001522561 -0.004557147 10 8 0.001371573 -0.000811613 0.000335017 11 16 0.004609277 -0.001848561 -0.005563506 12 1 0.000261785 -0.000121086 -0.000199819 13 1 -0.000063589 -0.000038279 0.000050872 14 1 -0.000024635 0.000006078 -0.000015548 15 1 0.000141213 -0.000042978 -0.000159038 16 1 -0.000750890 0.000220283 0.000349235 17 1 0.000276913 -0.000037206 -0.000078739 18 1 0.000219996 0.000042652 -0.000192985 19 1 -0.000344147 0.000004581 0.000337043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568983 RMS 0.002121921 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 = 0.000003919 at pt 33 Maximum DWI gradient std dev = 0.014413357 at pt 24 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.91510 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171677 1.272217 1.612444 2 6 0 0.169343 -0.090575 1.532733 3 6 0 -0.830049 -0.798098 0.703653 4 6 0 -1.478331 0.009484 -0.364239 5 6 0 -1.045770 1.423495 -0.469021 6 6 0 -0.456686 2.058615 0.586585 7 6 0 -2.449393 -0.456698 -1.163583 8 6 0 -1.159081 -2.072054 0.968353 9 8 0 0.819969 0.793015 -1.235896 10 8 0 1.849412 -1.517098 -0.612973 11 16 0 1.590993 -0.130038 -0.447765 12 1 0 -2.840563 -1.462550 -1.106463 13 1 0 -2.919125 0.136588 -1.935017 14 1 0 -0.694226 -2.655457 1.749760 15 1 0 -1.907725 -2.623487 0.418641 16 1 0 -1.336246 1.962104 -1.371657 17 1 0 -0.332300 3.137418 0.604484 18 1 0 0.738027 1.792976 2.384902 19 1 0 0.734753 -0.701757 2.237369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365124 0.000000 3 C 2.472967 1.478765 0.000000 4 C 2.867804 2.514625 1.487566 0.000000 5 C 2.416104 2.788534 2.521344 1.482402 0.000000 6 C 1.437237 2.430252 2.883386 2.479266 1.365540 7 C 4.191120 3.776499 2.495075 1.341357 2.446978 8 C 3.656491 2.451427 1.342122 2.492092 3.781236 9 O 2.960229 2.978146 3.002675 2.579901 2.113429 10 O 3.943039 3.075980 3.070827 3.669631 4.129151 11 S 2.867967 2.438240 2.762882 3.073628 3.060463 12 H 4.893363 4.231690 2.785710 2.138564 3.457870 13 H 4.840165 4.649250 3.492915 2.135272 2.704576 14 H 4.024335 2.715045 2.136016 3.490805 4.656653 15 H 4.574450 3.459921 2.138845 2.780254 4.231899 16 H 3.413888 3.862093 3.490253 2.201773 1.090517 17 H 2.179209 3.396061 3.968108 3.469262 2.144524 18 H 1.090244 2.144145 3.463976 3.956117 3.385753 19 H 2.145731 1.090754 2.193210 3.488834 3.874468 6 7 8 9 10 6 C 0.000000 7 C 3.655238 0.000000 8 C 4.207319 2.969753 0.000000 9 O 2.559888 3.500820 4.121162 0.000000 10 O 4.420718 4.461765 3.443777 2.604690 0.000000 11 S 3.170657 4.116288 3.652359 1.437935 1.420567 12 H 4.576885 1.080747 2.739295 4.301606 4.716181 13 H 4.014507 1.080623 4.050360 3.860115 5.217415 14 H 4.861262 4.050027 1.080299 4.806130 3.653554 15 H 4.904670 2.737117 1.080152 4.674429 4.050234 16 H 2.148871 2.670767 4.667062 2.456514 4.777956 17 H 1.086098 4.530542 5.287208 3.195457 5.282669 18 H 2.175281 5.273749 4.532558 3.757235 4.602067 19 H 3.429908 4.665331 2.659835 3.782218 3.167285 11 12 13 14 15 11 S 0.000000 12 H 4.674201 0.000000 13 H 4.756487 1.802752 0.000000 14 H 4.053280 3.766669 5.130621 0.000000 15 H 4.382804 2.131643 3.765720 1.801521 0.000000 16 H 3.714749 3.749873 2.481005 5.610463 4.955743 17 H 3.934787 5.511662 4.705922 5.916083 5.975326 18 H 3.528389 5.966102 5.897464 4.716281 5.511018 19 H 2.875753 4.954079 5.609140 2.469147 3.739452 16 17 18 19 16 H 0.000000 17 H 2.508864 0.000000 18 H 4.294525 2.474472 0.000000 19 H 4.940674 4.306296 2.499094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2833506 1.0755118 0.9214207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9565403656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000104 0.000028 0.000048 Rot= 1.000000 -0.000029 -0.000011 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573753913153E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165896 0.000072163 0.000700302 2 6 -0.004551650 0.000569245 0.004709488 3 6 -0.001109769 0.000671638 0.000885661 4 6 -0.001542117 0.000914271 0.001148089 5 6 -0.007281568 0.002399709 0.003957821 6 6 -0.000652903 0.000592918 0.000161258 7 6 0.000480004 -0.000711526 -0.000341398 8 6 0.000242099 -0.000040201 -0.000692242 9 8 0.007894095 -0.001323227 -0.005062479 10 8 0.001596496 -0.001056199 0.000429045 11 16 0.005167545 -0.002119785 -0.006062458 12 1 0.000305996 -0.000139885 -0.000229155 13 1 -0.000064468 -0.000056691 0.000042479 14 1 -0.000021626 -0.000001307 -0.000031733 15 1 0.000170681 -0.000052481 -0.000193450 16 1 -0.000847737 0.000242926 0.000425703 17 1 0.000251676 -0.000023658 -0.000070249 18 1 0.000215919 0.000043770 -0.000171783 19 1 -0.000418570 0.000018322 0.000395098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894095 RMS 0.002257782 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 = 0.000002582 at pt 45 Maximum DWI gradient std dev = 0.009823711 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.22018 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172302 1.272010 1.614745 2 6 0 0.155708 -0.088370 1.546655 3 6 0 -0.833767 -0.795948 0.706514 4 6 0 -1.483122 0.012244 -0.360453 5 6 0 -1.067024 1.430713 -0.456853 6 6 0 -0.458874 2.060340 0.586649 7 6 0 -2.447987 -0.458945 -1.164770 8 6 0 -1.158350 -2.072274 0.966165 9 8 0 0.837647 0.790092 -1.247204 10 8 0 1.853131 -1.519668 -0.611941 11 16 0 1.596808 -0.132356 -0.454736 12 1 0 -2.829837 -1.468627 -1.114748 13 1 0 -2.921246 0.134411 -1.933986 14 1 0 -0.694778 -2.655766 1.748327 15 1 0 -1.901765 -2.625679 0.411207 16 1 0 -1.365886 1.970385 -1.356063 17 1 0 -0.323726 3.138167 0.602342 18 1 0 0.746031 1.795125 2.380002 19 1 0 0.719599 -0.700830 2.251454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362184 0.000000 3 C 2.472551 1.478365 0.000000 4 C 2.868597 2.516535 1.487701 0.000000 5 C 2.419222 2.795842 2.523064 1.481380 0.000000 6 C 1.441121 2.432340 2.883277 2.478060 1.362047 7 C 4.193783 3.777351 2.494189 1.341606 2.445202 8 C 3.657256 2.449406 1.342304 2.492108 3.782095 9 O 2.977529 3.007055 3.020954 2.603334 2.159357 10 O 3.946743 3.096675 3.079207 3.679754 4.154047 11 S 2.878231 2.466631 2.774266 3.084764 3.088558 12 H 4.896331 4.231034 2.784562 2.139060 3.456372 13 H 4.843311 4.651036 3.492188 2.135212 2.701937 14 H 4.024562 2.712106 2.136262 3.490948 4.658401 15 H 4.576269 3.458377 2.139098 2.780172 4.231388 16 H 3.417521 3.870335 3.491414 2.199841 1.090478 17 H 2.180263 3.395899 3.968407 3.470241 2.142378 18 H 1.090152 2.142546 3.465542 3.957004 3.386400 19 H 2.144068 1.090789 2.192905 3.490346 3.882065 6 7 8 9 10 6 C 0.000000 7 C 3.656615 0.000000 8 C 4.208538 2.967638 0.000000 9 O 2.580216 3.516004 4.132329 0.000000 10 O 4.427013 4.464344 3.444534 2.601876 0.000000 11 S 3.180916 4.119609 3.656930 1.433611 1.419524 12 H 4.579281 1.080634 2.736504 4.309269 4.710160 13 H 4.015728 1.080620 4.048226 3.876966 5.222878 14 H 4.862797 4.047950 1.080343 4.816168 3.654234 15 H 4.906270 2.734373 1.080232 4.682115 4.045904 16 H 2.145901 2.666305 4.666787 2.502099 4.805856 17 H 1.086381 4.535900 5.289391 3.206722 5.282861 18 H 2.176752 5.277119 4.536780 3.764984 4.600570 19 H 3.432846 4.665050 2.656975 3.804917 3.186601 11 12 13 14 15 11 S 0.000000 12 H 4.670805 0.000000 13 H 4.761529 1.802565 0.000000 14 H 4.058627 3.763638 5.128516 0.000000 15 H 4.382525 2.128057 3.762628 1.801558 0.000000 16 H 3.743189 3.745422 2.474660 5.611497 4.953202 17 H 3.937282 5.518291 4.711966 5.917823 5.979018 18 H 3.531961 5.970944 5.900625 4.720739 5.516383 19 H 2.901056 4.951698 5.609928 2.464827 3.736723 16 17 18 19 16 H 0.000000 17 H 2.507023 0.000000 18 H 4.295240 2.471480 0.000000 19 H 4.949628 4.306506 2.499403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796032 1.0683165 0.9169836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4945438687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 -0.000002 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435829687137E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 0.000137361 0.000183529 0.000682884 2 6 -0.004557582 0.000667200 0.004553707 3 6 -0.001382315 0.000751786 0.001099733 4 6 -0.001813265 0.000946308 0.001350932 5 6 -0.006957101 0.002251976 0.003973219 6 6 -0.000605175 0.000595446 0.000285354 7 6 0.000524855 -0.000791206 -0.000405033 8 6 0.000250938 -0.000073060 -0.000795583 9 8 0.007773995 -0.001082427 -0.005219659 10 8 0.001728423 -0.001209476 0.000507833 11 16 0.005386485 -0.002261393 -0.006251807 12 1 0.000329799 -0.000145907 -0.000241295 13 1 -0.000055613 -0.000073029 0.000026996 14 1 -0.000013869 -0.000010772 -0.000049575 15 1 0.000188637 -0.000056350 -0.000214944 16 1 -0.000882031 0.000245497 0.000476996 17 1 0.000212359 -0.000011988 -0.000057823 18 1 0.000197881 0.000040897 -0.000145090 19 1 -0.000463781 0.000032969 0.000423155 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773995 RMS 0.002265776 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= -0.0004329153 Current lowest Hessian eigenvalue = 0.0000522231 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 45 Maximum DWI gradient std dev = 0.007490426 at pt 47 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.52527 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172806 1.272274 1.616964 2 6 0 0.142084 -0.086013 1.560087 3 6 0 -0.838261 -0.793555 0.710005 4 6 0 -1.488694 0.015111 -0.356078 5 6 0 -1.087352 1.437397 -0.444740 6 6 0 -0.460864 2.062118 0.587226 7 6 0 -2.446437 -0.461388 -1.166142 8 6 0 -1.157584 -2.072591 0.963692 9 8 0 0.855033 0.787704 -1.258834 10 8 0 1.857132 -1.522529 -0.610729 11 16 0 1.602857 -0.134851 -0.461907 12 1 0 -2.818422 -1.474990 -1.123406 13 1 0 -2.922968 0.131687 -1.933540 14 1 0 -0.695010 -2.656420 1.746242 15 1 0 -1.895289 -2.628028 0.403047 16 1 0 -1.396815 1.978995 -1.339203 17 1 0 -0.316497 3.139031 0.600611 18 1 0 0.753309 1.797083 2.375804 19 1 0 0.703008 -0.699447 2.266451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359825 0.000000 3 C 2.472343 1.477947 0.000000 4 C 2.869483 2.518203 1.487796 0.000000 5 C 2.421959 2.802074 2.524407 1.480484 0.000000 6 C 1.444213 2.434024 2.883118 2.477195 1.359308 7 C 4.196629 3.778051 2.493290 1.341837 2.443955 8 C 3.658527 2.447716 1.342482 2.491972 3.782674 9 O 2.995071 3.036115 3.040387 2.627722 2.204021 10 O 3.951012 3.117276 3.088832 3.691034 4.178361 11 S 2.889074 2.494936 2.786813 3.096995 3.116005 12 H 4.899442 4.230246 2.783306 2.139479 3.455313 13 H 4.846734 4.652673 3.491477 2.135209 2.700164 14 H 4.025476 2.709681 2.136486 3.490954 4.659793 15 H 4.578534 3.457090 2.139352 2.779888 4.230743 16 H 3.420831 3.877931 3.492602 2.198139 1.090486 17 H 2.181094 3.395851 3.968556 3.471048 2.140686 18 H 1.090067 2.141272 3.466899 3.957926 3.387164 19 H 2.142576 1.090820 2.192462 3.491677 3.888708 6 7 8 9 10 6 C 0.000000 7 C 3.658535 0.000000 8 C 4.209865 2.965352 0.000000 9 O 2.600703 3.531079 4.143855 0.000000 10 O 4.433723 4.467125 3.445269 2.600273 0.000000 11 S 3.191599 4.123027 3.661584 1.430190 1.418610 12 H 4.582081 1.080550 2.733403 4.316526 4.703818 13 H 4.017808 1.080610 4.045909 3.893440 5.228347 14 H 4.864437 4.045694 1.080377 4.826500 3.654374 15 H 4.908051 2.731383 1.080298 4.689707 4.041105 16 H 2.143372 2.662165 4.666466 2.548814 4.835237 17 H 1.086629 4.541044 5.291527 3.218503 5.284142 18 H 2.177951 5.280573 4.540919 3.773564 4.599743 19 H 3.435205 4.664587 2.654149 3.829147 3.207434 11 12 13 14 15 11 S 0.000000 12 H 4.667040 0.000000 13 H 4.766533 1.802403 0.000000 14 H 4.063794 3.760257 5.126220 0.000000 15 H 4.381906 2.124084 3.759227 1.801568 0.000000 16 H 3.773066 3.741329 2.468790 5.612448 4.950613 17 H 3.940961 5.524586 4.718022 5.919713 5.982524 18 H 3.536482 5.975634 5.904151 4.725217 5.521636 19 H 2.927872 4.949047 5.610562 2.460654 3.734013 16 17 18 19 16 H 0.000000 17 H 2.505125 0.000000 18 H 4.296208 2.469133 0.000000 19 H 4.958230 4.306777 2.499430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2757761 1.0610026 0.9123727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0225240686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000179 0.000020 0.000078 Rot= 1.000000 -0.000046 0.000006 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300180713964E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.51D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099324 0.000266401 0.000646972 2 6 -0.004397305 0.000734050 0.004254218 3 6 -0.001586508 0.000790113 0.001259545 4 6 -0.001995032 0.000938034 0.001484570 5 6 -0.006439360 0.002048776 0.003855783 6 6 -0.000561978 0.000579166 0.000379526 7 6 0.000557599 -0.000819471 -0.000445930 8 6 0.000254904 -0.000095836 -0.000857570 9 8 0.007426199 -0.000868905 -0.005143759 10 8 0.001787088 -0.001278605 0.000567234 11 16 0.005369357 -0.002304757 -0.006243114 12 1 0.000336345 -0.000141913 -0.000239889 13 1 -0.000040116 -0.000084935 0.000008209 14 1 -0.000003089 -0.000020234 -0.000066613 15 1 0.000196112 -0.000055251 -0.000224149 16 1 -0.000868889 0.000233916 0.000503839 17 1 0.000171923 -0.000003015 -0.000045367 18 1 0.000175531 0.000036449 -0.000120035 19 1 -0.000482105 0.000046017 0.000426528 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426199 RMS 0.002200740 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005975564 at pt 47 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 1.83037 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173175 1.272900 1.619118 2 6 0 0.128522 -0.083491 1.573036 3 6 0 -0.843469 -0.790965 0.714075 4 6 0 -1.494956 0.018057 -0.351173 5 6 0 -1.106833 1.443617 -0.432659 6 6 0 -0.462755 2.063935 0.588219 7 6 0 -2.444738 -0.463951 -1.167680 8 6 0 -1.156775 -2.072988 0.960985 9 8 0 0.872187 0.785713 -1.270659 10 8 0 1.861381 -1.525600 -0.609344 11 16 0 1.609077 -0.137490 -0.469283 12 1 0 -2.806540 -1.481449 -1.132254 13 1 0 -2.924127 0.128493 -1.933761 14 1 0 -0.694831 -2.657431 1.743483 15 1 0 -1.888445 -2.630436 0.394345 16 1 0 -1.428375 1.987711 -1.321373 17 1 0 -0.310437 3.140000 0.599239 18 1 0 0.759968 1.798879 2.372174 19 1 0 0.685401 -0.697645 2.282013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357908 0.000000 3 C 2.472287 1.477532 0.000000 4 C 2.870424 2.519637 1.487852 0.000000 5 C 2.424325 2.807308 2.525414 1.479697 0.000000 6 C 1.446684 2.435347 2.882922 2.476594 1.357138 7 C 4.199566 3.778616 2.492388 1.342051 2.443166 8 C 3.660174 2.446363 1.342650 2.491705 3.783022 9 O 3.012769 3.065152 3.060810 2.652945 2.247576 10 O 3.955715 3.137716 3.099571 3.703313 4.202114 11 S 2.900419 2.523098 2.800419 3.110171 3.142834 12 H 4.902569 4.229358 2.781968 2.139827 3.454628 13 H 4.850350 4.654163 3.490784 2.135255 2.699152 14 H 4.026959 2.707790 2.136696 3.490847 4.660894 15 H 4.581088 3.456066 2.139592 2.779414 4.229984 16 H 3.423799 3.884767 3.493737 2.196647 1.090523 17 H 2.181764 3.395859 3.968601 3.471728 2.139340 18 H 1.089988 2.140248 3.468082 3.958867 3.387956 19 H 2.141226 1.090846 2.191935 3.492828 3.894425 6 7 8 9 10 6 C 0.000000 7 C 3.660826 0.000000 8 C 4.211265 2.962948 0.000000 9 O 2.621326 3.546019 4.155610 0.000000 10 O 4.440781 4.470066 3.445988 2.599618 0.000000 11 S 3.202666 4.126469 3.666300 1.427415 1.417789 12 H 4.585096 1.080490 2.730071 4.323449 4.697325 13 H 4.020532 1.080594 4.043464 3.909430 5.233659 14 H 4.866188 4.043315 1.080402 4.836924 3.653910 15 H 4.909918 2.728194 1.080356 4.697169 4.035994 16 H 2.141209 2.658432 4.666069 2.596142 4.865474 17 H 1.086847 4.545955 5.293618 3.230756 5.286330 18 H 2.178945 5.284042 4.544966 3.782767 4.599426 19 H 3.437080 4.663985 2.651471 3.854441 3.229301 11 12 13 14 15 11 S 0.000000 12 H 4.662985 0.000000 13 H 4.771308 1.802263 0.000000 14 H 4.068713 3.756609 5.123793 0.000000 15 H 4.381015 2.119805 3.755583 1.801559 0.000000 16 H 3.803768 3.737670 2.463531 5.613267 4.947993 17 H 3.945657 5.530496 4.724049 5.921761 5.985818 18 H 3.541805 5.980096 5.907946 4.729734 5.526728 19 H 2.955770 4.946232 5.611055 2.456790 3.731441 16 17 18 19 16 H 0.000000 17 H 2.503259 0.000000 18 H 4.297301 2.467320 0.000000 19 H 4.966243 4.307079 2.499264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2719334 1.0536111 0.9076269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5451906001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 0.000013 -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) = 0.170181403087E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053646 0.000316549 0.000603446 2 6 -0.004144495 0.000770344 0.003896556 3 6 -0.001718134 0.000792899 0.001362135 4 6 -0.002094068 0.000903128 0.001555089 5 6 -0.005864662 0.001836427 0.003666113 6 6 -0.000536370 0.000551134 0.000443718 7 6 0.000578370 -0.000802141 -0.000464882 8 6 0.000255606 -0.000106591 -0.000879401 9 8 0.006976614 -0.000701023 -0.004932574 10 8 0.001791109 -0.001284081 0.000605655 11 16 0.005205608 -0.002280922 -0.006101335 12 1 0.000329910 -0.000131070 -0.000229343 13 1 -0.000021611 -0.000091240 -0.000010286 14 1 0.000008754 -0.000028003 -0.000080654 15 1 0.000195188 -0.000050645 -0.000223042 16 1 -0.000824991 0.000214382 0.000509994 17 1 0.000135595 0.000003139 -0.000034418 18 1 0.000153147 0.000031500 -0.000099276 19 1 -0.000479215 0.000056212 0.000412506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976614 RMS 0.002096321 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005109685 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.13549 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173380 1.273790 1.621221 2 6 0 0.115067 -0.080818 1.585525 3 6 0 -0.849308 -0.788227 0.718653 4 6 0 -1.501811 0.021055 -0.345806 5 6 0 -1.125578 1.449449 -0.420600 6 6 0 -0.464647 2.065777 0.589558 7 6 0 -2.442896 -0.466550 -1.169353 8 6 0 -1.155923 -2.073443 0.958105 9 8 0 0.889177 0.784004 -1.282607 10 8 0 1.865847 -1.528817 -0.607802 11 16 0 1.615426 -0.140246 -0.476854 12 1 0 -2.794387 -1.487837 -1.141151 13 1 0 -2.924627 0.124953 -1.934661 14 1 0 -0.694187 -2.658768 1.740091 15 1 0 -1.881370 -2.632818 0.385301 16 1 0 -1.460063 1.996371 -1.302841 17 1 0 -0.305387 3.141051 0.598181 18 1 0 0.766094 1.800530 2.368982 19 1 0 0.667148 -0.695473 2.297848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356332 0.000000 3 C 2.472333 1.477131 0.000000 4 C 2.871377 2.520856 1.487874 0.000000 5 C 2.426351 2.811664 2.526146 1.479005 0.000000 6 C 1.448672 2.436368 2.882702 2.476188 1.355400 7 C 4.202497 3.779064 2.491498 1.342248 2.442746 8 C 3.662067 2.445328 1.342807 2.491334 3.783188 9 O 3.030589 3.094083 3.082091 2.678901 2.290220 10 O 3.960756 3.157945 3.111274 3.716431 4.225368 11 S 2.912200 2.551081 2.814965 3.124157 3.169132 12 H 4.905601 4.228403 2.780586 2.140113 3.454239 13 H 4.854047 4.655513 3.490118 2.135336 2.698749 14 H 4.028872 2.706402 2.136895 3.490655 4.661773 15 H 4.583785 3.455287 2.139811 2.778781 4.229137 16 H 3.426426 3.890810 3.494773 2.195343 1.090574 17 H 2.182314 3.395890 3.968575 3.472308 2.138258 18 H 1.089914 2.139418 3.469117 3.959798 3.388724 19 H 2.140006 1.090870 2.191369 3.493809 3.899297 6 7 8 9 10 6 C 0.000000 7 C 3.663321 0.000000 8 C 4.212699 2.960487 0.000000 9 O 2.642117 3.560817 4.167521 0.000000 10 O 4.448143 4.473144 3.446705 2.599690 0.000000 11 S 3.214106 4.129891 3.671067 1.425102 1.417034 12 H 4.588161 1.080449 2.726605 4.330117 4.690834 13 H 4.023678 1.080573 4.040960 3.924872 5.238717 14 H 4.868033 4.040874 1.080420 4.847311 3.652830 15 H 4.911784 2.724881 1.080407 4.704521 4.030721 16 H 2.139355 2.655138 4.665594 2.643703 4.896090 17 H 1.087038 4.550594 5.295650 3.243458 5.289265 18 H 2.179777 5.287446 4.548889 3.792437 4.599484 19 H 3.438563 4.663289 2.649019 3.880439 3.251791 11 12 13 14 15 11 S 0.000000 12 H 4.658727 0.000000 13 H 4.775732 1.802142 0.000000 14 H 4.073341 3.752795 5.121305 0.000000 15 H 4.379932 2.115333 3.751788 1.801536 0.000000 16 H 3.834842 3.734471 2.458933 5.613939 4.945373 17 H 3.951220 5.535974 4.729964 5.923937 5.988874 18 H 3.547783 5.984264 5.911880 4.734265 5.531603 19 H 2.984372 4.943357 5.611424 2.453335 3.729087 16 17 18 19 16 H 0.000000 17 H 2.501490 0.000000 18 H 4.298419 2.465928 0.000000 19 H 4.973530 4.307390 2.498976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681250 1.0461640 0.9027748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0656838104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 0.000019 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475817970084E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001383 0.000338101 0.000558208 2 6 -0.003845225 0.000779143 0.003526610 3 6 -0.001782621 0.000768210 0.001411645 4 6 -0.002123593 0.000851763 0.001572762 5 6 -0.005300527 0.001635530 0.003440022 6 6 -0.000531351 0.000515673 0.000484363 7 6 0.000586065 -0.000748424 -0.000464335 8 6 0.000252914 -0.000105574 -0.000865296 9 8 0.006495707 -0.000577414 -0.004655610 10 8 0.001755897 -0.001247149 0.000623532 11 16 0.004960959 -0.002213010 -0.005868257 12 1 0.000314672 -0.000116131 -0.000213582 13 1 -0.000003280 -0.000091873 -0.000025856 14 1 0.000019927 -0.000033046 -0.000090388 15 1 0.000188189 -0.000044078 -0.000214023 16 1 -0.000764253 0.000191600 0.000500500 17 1 0.000104380 0.000006904 -0.000025067 18 1 0.000132097 0.000026553 -0.000082924 19 1 -0.000461341 0.000063221 0.000387696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495707 RMS 0.001972464 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004735435 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 2.44062 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173385 1.274865 1.623287 2 6 0 0.101759 -0.078019 1.597580 3 6 0 -0.855682 -0.785389 0.723661 4 6 0 -1.509160 0.024082 -0.340050 5 6 0 -1.143709 1.454956 -0.408561 6 6 0 -0.466642 2.067630 0.591195 7 6 0 -2.440930 -0.469099 -1.171127 8 6 0 -1.155029 -2.073926 0.955128 9 8 0 0.906074 0.782485 -1.294656 10 8 0 1.870502 -1.532129 -0.606125 11 16 0 1.621883 -0.143103 -0.484600 12 1 0 -2.782130 -1.494012 -1.149999 13 1 0 -2.924442 0.121224 -1.936187 14 1 0 -0.693063 -2.660367 1.736156 15 1 0 -1.874182 -2.635115 0.376105 16 1 0 -1.491532 2.004870 -1.283827 17 1 0 -0.301243 3.142163 0.597415 18 1 0 0.771736 1.802052 2.366125 19 1 0 0.648559 -0.692982 2.313730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355023 0.000000 3 C 2.472438 1.476753 0.000000 4 C 2.872300 2.521883 1.487870 0.000000 5 C 2.428080 2.815280 2.526663 1.478394 0.000000 6 C 1.450284 2.437150 2.882467 2.475914 1.353994 7 C 4.205330 3.779411 2.490636 1.342428 2.442597 8 C 3.664085 2.444566 1.342950 2.490890 3.783224 9 O 3.048551 3.122886 3.104129 2.705513 2.332164 10 O 3.966069 3.177925 3.123785 3.730242 4.248197 11 S 2.924375 2.578854 2.830328 3.138833 3.195007 12 H 4.908448 4.227416 2.779200 2.140346 3.454065 13 H 4.857703 4.656727 3.489485 2.135443 2.698796 14 H 4.031069 2.705451 2.137086 3.490403 4.662486 15 H 4.586494 3.454718 2.140005 2.778029 4.228235 16 H 3.428727 3.896089 3.495691 2.194208 1.090632 17 H 2.182771 3.395927 3.968502 3.472800 2.137383 18 H 1.089844 2.138738 3.470019 3.960688 3.389437 19 H 2.138907 1.090890 2.190800 3.494636 3.903425 6 7 8 9 10 6 C 0.000000 7 C 3.665868 0.000000 8 C 4.214121 2.958035 0.000000 9 O 2.663152 3.575494 4.179565 0.000000 10 O 4.455792 4.476350 3.447448 2.600314 0.000000 11 S 3.225928 4.133285 3.675886 1.423125 1.416324 12 H 4.591137 1.080421 2.723109 4.336613 4.684468 13 H 4.027027 1.080548 4.038467 3.939757 5.243485 14 H 4.869924 4.038439 1.080431 4.857601 3.651174 15 H 4.913577 2.721535 1.080454 4.711821 4.025420 16 H 2.137767 2.652279 4.665055 2.691256 4.926755 17 H 1.087206 4.554912 5.297594 3.256628 5.292825 18 H 2.180479 5.290700 4.552642 3.802483 4.599818 19 H 3.439735 4.662542 2.646835 3.906887 3.274580 11 12 13 14 15 11 S 0.000000 12 H 4.654358 0.000000 13 H 4.779754 1.802035 0.000000 14 H 4.077665 3.748931 5.118829 0.000000 15 H 4.378745 2.110801 3.747953 1.801504 0.000000 16 H 3.865994 3.731719 2.454980 5.614472 4.942799 17 H 3.957543 5.540973 4.735651 5.926180 5.991666 18 H 3.554295 5.988083 5.915810 4.738742 5.536200 19 H 3.013367 4.940516 5.611691 2.450336 3.726995 16 17 18 19 16 H 0.000000 17 H 2.499859 0.000000 18 H 4.299497 2.464856 0.000000 19 H 4.980042 4.307691 2.498622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643884 1.0386679 0.8978355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5858607650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 0.000024 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668315403345E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000056196 0.000338071 0.000514974 2 6 -0.003527553 0.000765298 0.003166831 3 6 -0.001790151 0.000724174 0.001415607 4 6 -0.002098249 0.000790990 0.001548491 5 6 -0.004775449 0.001453200 0.003198555 6 6 -0.000545038 0.000476010 0.000509113 7 6 0.000579595 -0.000668813 -0.000447462 8 6 0.000245819 -0.000094536 -0.000821292 9 8 0.006021797 -0.000491062 -0.004356772 10 8 0.001693358 -0.001184592 0.000622792 11 16 0.004679377 -0.002116744 -0.005574016 12 1 0.000294059 -0.000099177 -0.000195502 13 1 0.000012588 -0.000087585 -0.000037054 14 1 0.000029203 -0.000035034 -0.000095311 15 1 0.000177146 -0.000036749 -0.000199413 16 1 -0.000696496 0.000168510 0.000480285 17 1 0.000077543 0.000008941 -0.000016809 18 1 0.000112472 0.000021880 -0.000070042 19 1 -0.000433825 0.000067219 0.000357026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021797 RMS 0.001840880 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004685209 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 2.74576 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173144 1.276060 1.625333 2 6 0 0.088631 -0.075129 1.609220 3 6 0 -0.862492 -0.782495 0.729014 4 6 0 -1.516910 0.027119 -0.333977 5 6 0 -1.161334 1.460193 -0.396544 6 6 0 -0.468837 2.069481 0.593106 7 6 0 -2.438872 -0.471517 -1.172962 8 6 0 -1.154107 -2.074407 0.952134 9 8 0 0.922956 0.781077 -1.306815 10 8 0 1.875317 -1.535505 -0.604339 11 16 0 1.628444 -0.146043 -0.492494 12 1 0 -2.769904 -1.499859 -1.158742 13 1 0 -2.923614 0.117471 -1.938236 14 1 0 -0.691484 -2.662140 1.731810 15 1 0 -1.866983 -2.637284 0.366940 16 1 0 -1.522565 2.013148 -1.264507 17 1 0 -0.297956 3.143318 0.596949 18 1 0 0.776907 1.803453 2.363535 19 1 0 0.629884 -0.690224 2.329483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353925 0.000000 3 C 2.472566 1.476402 0.000000 4 C 2.873158 2.522743 1.487847 0.000000 5 C 2.429552 2.818282 2.527021 1.477854 0.000000 6 C 1.451603 2.437747 2.882222 2.475719 1.352845 7 C 4.207982 3.779673 2.489818 1.342589 2.442629 8 C 3.666119 2.444028 1.343078 2.490405 3.783171 9 O 3.066711 3.151578 3.126849 2.732730 2.373617 10 O 3.971616 3.197623 3.136950 3.744609 4.270672 11 S 2.936915 2.606387 2.846386 3.154103 3.220568 12 H 4.911043 4.226428 2.777851 2.140536 3.454035 13 H 4.861200 4.657806 3.488895 2.135562 2.699139 14 H 4.033403 2.704854 2.137266 3.490117 4.663075 15 H 4.589111 3.454320 2.140173 2.777207 4.227312 16 H 3.430729 3.900660 3.496489 2.193223 1.090691 17 H 2.183154 3.395959 3.968394 3.473208 2.136670 18 H 1.089778 2.138174 3.470795 3.961507 3.390080 19 H 2.137922 1.090906 2.190251 3.495329 3.906913 6 7 8 9 10 6 C 0.000000 7 C 3.668339 0.000000 8 C 4.215484 2.955657 0.000000 9 O 2.684544 3.590097 4.191757 0.000000 10 O 4.463728 4.479691 3.448251 2.601349 0.000000 11 S 3.238157 4.136668 3.680778 1.421402 1.415649 12 H 4.593917 1.080404 2.719688 4.343019 4.678324 13 H 4.030381 1.080521 4.036053 3.954133 5.247986 14 H 4.871802 4.036073 1.080437 4.867792 3.649023 15 H 4.915242 2.718254 1.080497 4.719153 4.020213 16 H 2.136408 2.649822 4.664478 2.738678 4.957253 17 H 1.087355 4.558853 5.299416 3.270341 5.296943 18 H 2.181071 5.293727 4.556169 3.812880 4.600373 19 H 3.440663 4.661782 2.644934 3.933609 3.297411 11 12 13 14 15 11 S 0.000000 12 H 4.649964 0.000000 13 H 4.783392 1.801941 0.000000 14 H 4.081707 3.745132 5.116431 0.000000 15 H 4.377547 2.106350 3.744193 1.801467 0.000000 16 H 3.897045 3.729378 2.451620 5.614883 4.940320 17 H 3.964568 5.545455 4.740991 5.928416 5.994173 18 H 3.561258 5.991510 5.919597 4.743076 5.540460 19 H 3.042500 4.937791 5.611875 2.447790 3.725179 16 17 18 19 16 H 0.000000 17 H 2.498393 0.000000 18 H 4.300492 2.464020 0.000000 19 H 4.985781 4.307970 2.498240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2607522 1.0311178 0.8928200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1066201711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 0.000028 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172839451869E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000117478 0.000323750 0.000476377 2 6 -0.003208200 0.000734227 0.002826995 3 6 -0.001752418 0.000668014 0.001382747 4 6 -0.002031685 0.000725595 0.001492366 5 6 -0.004297945 0.001290241 0.002954063 6 6 -0.000573617 0.000434940 0.000524685 7 6 0.000558626 -0.000573597 -0.000417640 8 6 0.000233107 -0.000075957 -0.000754272 9 8 0.005574389 -0.000434205 -0.004061226 10 8 0.001612527 -0.001108236 0.000606238 11 16 0.004388472 -0.002002695 -0.005241735 12 1 0.000270553 -0.000081682 -0.000176907 13 1 0.000024686 -0.000079566 -0.000043511 14 1 0.000035895 -0.000034206 -0.000095611 15 1 0.000163577 -0.000029504 -0.000181204 16 1 -0.000627849 0.000146661 0.000453392 17 1 0.000054003 0.000009928 -0.000009061 18 1 0.000094032 0.000017682 -0.000059463 19 1 -0.000400673 0.000068608 0.000323769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574389 RMS 0.001708480 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004816125 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.05091 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172608 1.277328 1.627382 2 6 0 0.075717 -0.072179 1.620456 3 6 0 -0.869641 -0.779585 0.734629 4 6 0 -1.524975 0.030146 -0.327660 5 6 0 -1.178545 1.465202 -0.384555 6 6 0 -0.471330 2.071323 0.595289 7 6 0 -2.436766 -0.473733 -1.174817 8 6 0 -1.153178 -2.074855 0.949202 9 8 0 0.939901 0.779713 -1.319117 10 8 0 1.880269 -1.538920 -0.602474 11 16 0 1.635114 -0.149053 -0.500509 12 1 0 -2.757822 -1.505294 -1.167344 13 1 0 -2.922237 0.113851 -1.940670 14 1 0 -0.689509 -2.663988 1.727202 15 1 0 -1.859865 -2.639300 0.357971 16 1 0 -1.553027 2.021170 -1.245013 17 1 0 -0.295535 3.144505 0.596820 18 1 0 0.781581 1.804744 2.361184 19 1 0 0.611329 -0.687252 2.344960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352998 0.000000 3 C 2.472687 1.476081 0.000000 4 C 2.873924 2.523458 1.487812 0.000000 5 C 2.430803 2.820778 2.527264 1.477375 0.000000 6 C 1.452688 2.438202 2.881968 2.475561 1.351899 7 C 4.210388 3.779864 2.489058 1.342733 2.442766 8 C 3.668074 2.443661 1.343190 2.489908 3.783062 9 O 3.085161 3.180193 3.150195 2.760516 2.414770 10 O 3.977388 3.217010 3.150625 3.759412 4.292853 11 S 2.949814 2.633652 2.863029 3.169881 3.245912 12 H 4.913338 4.225469 2.776577 2.140691 3.454087 13 H 4.864436 4.658750 3.488352 2.135685 2.699649 14 H 4.035737 2.704522 2.137433 3.489816 4.663570 15 H 4.591550 3.454050 2.140317 2.776362 4.226403 16 H 3.432459 3.904592 3.497175 2.192373 1.090745 17 H 2.183476 3.395985 3.968258 3.473531 2.136086 18 H 1.089716 2.137700 3.471451 3.962231 3.390644 19 H 2.137047 1.090918 2.189741 3.495905 3.909855 6 7 8 9 10 6 C 0.000000 7 C 3.670630 0.000000 8 C 4.216748 2.953412 0.000000 9 O 2.706433 3.604696 4.204142 0.000000 10 O 4.471969 4.483189 3.449163 2.602678 0.000000 11 S 3.250838 4.140086 3.685777 1.419875 1.415002 12 H 4.596423 1.080393 2.716440 4.349419 4.672482 13 H 4.033575 1.080494 4.033777 3.968099 5.252283 14 H 4.873602 4.033836 1.080440 4.877921 3.646495 15 H 4.916739 2.715131 1.080536 4.726624 4.015208 16 H 2.135251 2.647728 4.663892 2.785929 4.987447 17 H 1.087486 4.562369 5.301080 3.284716 5.301595 18 H 2.181567 5.296463 4.559417 3.823659 4.601138 19 H 3.441401 4.661041 2.643307 3.960481 3.320077 11 12 13 14 15 11 S 0.000000 12 H 4.645637 0.000000 13 H 4.786714 1.801859 0.000000 14 H 4.085519 3.741508 5.114170 0.000000 15 H 4.376437 2.102114 3.740618 1.801426 0.000000 16 H 3.927900 3.727400 2.448784 5.615197 4.937985 17 H 3.972287 5.549392 4.745870 5.930562 5.996381 18 H 3.568630 5.994517 5.923119 4.747168 5.544333 19 H 3.071561 4.935245 5.611994 2.445667 3.723630 16 17 18 19 16 H 0.000000 17 H 2.497102 0.000000 18 H 4.301383 2.463355 0.000000 19 H 4.990782 4.308220 2.497858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572367 1.0235017 0.8877324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6281772713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 0.000030 -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) = -0.270556618472E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.91D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.23D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 -0.000180672 0.000301581 0.000444224 2 6 -0.002896920 0.000691006 0.002510549 3 6 -0.001680793 0.000605677 0.001321789 4 6 -0.001935638 0.000658884 0.001413259 5 6 -0.003867326 0.001144941 0.002713708 6 6 -0.000612726 0.000394907 0.000536217 7 6 0.000523848 -0.000471871 -0.000378122 8 6 0.000213823 -0.000052561 -0.000671239 9 8 0.005161946 -0.000399857 -0.003781639 10 8 0.001520283 -0.001025904 0.000577062 11 16 0.004104462 -0.001878118 -0.004889571 12 1 0.000245802 -0.000064662 -0.000158747 13 1 0.000032555 -0.000069140 -0.000045633 14 1 0.000039779 -0.000031153 -0.000091937 15 1 0.000148511 -0.000022816 -0.000160996 16 1 -0.000561724 0.000126719 0.000422770 17 1 0.000032883 0.000010426 -0.000001398 18 1 0.000076565 0.000014104 -0.000050248 19 1 -0.000364659 0.000067835 0.000289952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161946 RMS 0.001579384 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005029219 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 = 0.30515 NET REACTION COORDINATE UP TO THIS POINT = 3.35605 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171723 1.278634 1.629464 2 6 0 0.063054 -0.069202 1.631289 3 6 0 -0.877037 -0.776691 0.740424 4 6 0 -1.533272 0.033147 -0.321168 5 6 0 -1.195412 1.470014 -0.372607 6 6 0 -0.474215 2.073151 0.597756 7 6 0 -2.434666 -0.475689 -1.176647 8 6 0 -1.152275 -2.075242 0.946410 9 8 0 0.956990 0.778336 -1.331606 10 8 0 1.885333 -1.542359 -0.600558 11 16 0 1.641909 -0.152119 -0.508617 12 1 0 -2.745982 -1.510251 -1.175775 13 1 0 -2.920440 0.110501 -1.943339 14 1 0 -0.687223 -2.665814 1.722492 15 1 0 -1.852919 -2.641146 0.349348 16 1 0 -1.582836 2.028921 -1.225459 17 1 0 -0.294029 3.145725 0.597092 18 1 0 0.785708 1.805937 2.359072 19 1 0 0.593076 -0.684118 2.360036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352210 0.000000 3 C 2.472782 1.475789 0.000000 4 C 2.874580 2.524048 1.487770 0.000000 5 C 2.431866 2.822856 2.527426 1.476950 0.000000 6 C 1.453587 2.438550 2.881705 2.475408 1.351112 7 C 4.212502 3.779992 2.488367 1.342859 2.442948 8 C 3.669879 2.443415 1.343287 2.489421 3.782923 9 O 3.104010 3.208768 3.174126 2.788853 2.455796 10 O 3.983397 3.236053 3.164676 3.774538 4.314782 11 S 2.963088 2.660613 2.880154 3.186101 3.271117 12 H 4.915308 4.224561 2.775407 2.140817 3.454176 13 H 4.867333 4.659560 3.487863 2.135804 2.700222 14 H 4.037958 2.704372 2.137585 3.489518 4.663986 15 H 4.593751 3.453871 2.140439 2.775538 4.225538 16 H 3.433947 3.907951 3.497757 2.191646 1.090794 17 H 2.183746 3.396001 3.968096 3.473768 2.135606 18 H 1.089658 2.137298 3.471990 3.962845 3.391128 19 H 2.136274 1.090925 2.189280 3.496381 3.912327 6 7 8 9 10 6 C 0.000000 7 C 3.672665 0.000000 8 C 4.217877 2.951350 0.000000 9 O 2.728980 3.619382 4.216784 0.000000 10 O 4.480551 4.486876 3.450237 2.604204 0.000000 11 S 3.264027 4.143601 3.690931 1.418510 1.414382 12 H 4.598600 1.080387 2.713446 4.355907 4.667011 13 H 4.036482 1.080468 4.031691 3.981795 5.256469 14 H 4.875263 4.031775 1.080440 4.888059 3.643728 15 H 4.918042 2.712249 1.080571 4.734348 4.010509 16 H 2.134270 2.645954 4.663319 2.833010 5.017244 17 H 1.087603 4.565426 5.302556 3.299918 5.306799 18 H 2.181981 5.298862 4.562339 3.834894 4.602138 19 H 3.441987 4.660342 2.641933 3.987409 3.342398 11 12 13 14 15 11 S 0.000000 12 H 4.641467 0.000000 13 H 4.789826 1.801784 0.000000 14 H 4.089177 3.738150 5.112093 0.000000 15 H 4.375521 2.098210 3.737322 1.801383 0.000000 16 H 3.958507 3.725738 2.446401 5.615431 4.935837 17 H 3.980732 5.552769 4.750201 5.932546 5.998282 18 H 3.576410 5.997090 5.926279 4.750928 5.547783 19 H 3.100362 4.932927 5.612063 2.443920 3.722327 16 17 18 19 16 H 0.000000 17 H 2.495989 0.000000 18 H 4.302160 2.462811 0.000000 19 H 4.995092 4.308436 2.497495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2538563 1.0158034 0.8825717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1502958416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 0.000031 -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) = -0.360294595032E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243925 0.000276619 0.000419488 2 6 -0.002599254 0.000639946 0.002218110 3 6 -0.001585413 0.000541761 0.001240829 4 6 -0.001819789 0.000593205 0.001318790 5 6 -0.003479301 0.001014951 0.002481485 6 6 -0.000658132 0.000357872 0.000547105 7 6 0.000476931 -0.000371002 -0.000331886 8 6 0.000187548 -0.000026925 -0.000578742 9 8 0.004786447 -0.000382062 -0.003522915 10 8 0.001421905 -0.000942581 0.000538516 11 16 0.003835997 -0.001748184 -0.004531713 12 1 0.000220840 -0.000048804 -0.000141423 13 1 0.000036353 -0.000057555 -0.000044247 14 1 0.000040966 -0.000026618 -0.000085188 15 1 0.000132609 -0.000016902 -0.000140040 16 1 -0.000499787 0.000108868 0.000390382 17 1 0.000013634 0.000010845 0.000006389 18 1 0.000059995 0.000011251 -0.000041739 19 1 -0.000327623 0.000065316 0.000256798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786447 RMS 0.001456047 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005260941 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.66120 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170433 1.279958 1.631615 2 6 0 0.050679 -0.066225 1.641708 3 6 0 -0.884595 -0.773841 0.746320 4 6 0 -1.541729 0.036105 -0.314569 5 6 0 -1.211979 1.474648 -0.360714 6 6 0 -0.477580 2.074970 0.600536 7 6 0 -2.432635 -0.477343 -1.178408 8 6 0 -1.151441 -2.075540 0.943832 9 8 0 0.974298 0.776896 -1.344330 10 8 0 1.890490 -1.545808 -0.598622 11 16 0 1.648850 -0.155228 -0.516796 12 1 0 -2.734482 -1.514689 -1.184004 13 1 0 -2.918376 0.107528 -1.946093 14 1 0 -0.684729 -2.667530 1.717833 15 1 0 -1.846237 -2.642809 0.341203 16 1 0 -1.611926 2.036388 -1.205941 17 1 0 -0.293518 3.146988 0.597846 18 1 0 0.789216 1.807050 2.357231 19 1 0 0.575288 -0.680872 2.374590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351537 0.000000 3 C 2.472837 1.475526 0.000000 4 C 2.875118 2.524530 1.487724 0.000000 5 C 2.432764 2.824586 2.527530 1.476573 0.000000 6 C 1.454334 2.438814 2.881430 2.475237 1.350455 7 C 4.214297 3.780068 2.487753 1.342967 2.443132 8 C 3.671480 2.443249 1.343368 2.488964 3.782768 9 O 3.123383 3.237337 3.198608 2.817725 2.496832 10 O 3.989676 3.254712 3.178979 3.789890 4.336482 11 S 2.976767 2.687230 2.897670 3.202702 3.296240 12 H 4.916940 4.223721 2.774363 2.140921 3.454267 13 H 4.869839 4.660235 3.487430 2.135914 2.700784 14 H 4.039976 2.704331 2.137719 3.489234 4.664332 15 H 4.595675 3.453750 2.140542 2.774770 4.224740 16 H 3.435217 3.910798 3.498245 2.191028 1.090834 17 H 2.183971 3.396006 3.967911 3.473920 2.135211 18 H 1.089604 2.136953 3.472417 3.963340 3.391533 19 H 2.135597 1.090927 2.188873 3.496769 3.914393 6 7 8 9 10 6 C 0.000000 7 C 3.674396 0.000000 8 C 4.218847 2.949507 0.000000 9 O 2.752354 3.634260 4.229757 0.000000 10 O 4.489518 4.490789 3.451539 2.605847 0.000000 11 S 3.277791 4.147289 3.696303 1.417282 1.413789 12 H 4.600418 1.080384 2.710767 4.362582 4.661975 13 H 4.039014 1.080444 4.029828 3.995383 5.260646 14 H 4.876738 4.029926 1.080440 4.898295 3.640877 15 H 4.919138 2.709672 1.080601 4.742449 4.006222 16 H 2.133445 2.644460 4.662780 2.879936 5.046572 17 H 1.087708 4.568006 5.303822 3.316133 5.312604 18 H 2.182322 5.300898 4.564904 3.846691 4.603426 19 H 3.442450 4.659702 2.640787 4.014308 3.364203 11 12 13 14 15 11 S 0.000000 12 H 4.637554 0.000000 13 H 4.792858 1.801718 0.000000 14 H 4.092777 3.735129 5.110233 0.000000 15 H 4.374912 2.094729 3.734376 1.801339 0.000000 16 H 3.988829 3.724348 2.444410 5.615603 4.933908 17 H 3.989968 5.555585 4.753927 5.934310 5.999879 18 H 3.584625 5.999229 5.929015 4.754283 5.550787 19 H 3.128730 4.930864 5.612091 2.442495 3.721242 16 17 18 19 16 H 0.000000 17 H 2.495050 0.000000 18 H 4.302822 2.462353 0.000000 19 H 4.998761 4.308614 2.497163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2506199 1.0080057 0.8773326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6724816192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000210 0.000041 0.000101 Rot= 1.000000 -0.000068 0.000031 -0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442480647490E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305450 0.000252480 0.000402322 2 6 -0.002318304 0.000584483 0.001949261 3 6 -0.001474860 0.000479618 0.001147022 4 6 -0.001691884 0.000530259 0.001215387 5 6 -0.003128746 0.000898026 0.002259460 6 6 -0.000705896 0.000325201 0.000559149 7 6 0.000420290 -0.000276452 -0.000281594 8 6 0.000154508 -0.000001256 -0.000482537 9 8 0.004446114 -0.000375832 -0.003285414 10 8 0.001321458 -0.000861312 0.000493656 11 16 0.003586881 -0.001616745 -0.004179032 12 1 0.000196301 -0.000034566 -0.000125037 13 1 0.000036622 -0.000045851 -0.000040324 14 1 0.000039779 -0.000021327 -0.000076334 15 1 0.000116303 -0.000011821 -0.000119290 16 1 -0.000442698 0.000093068 0.000357454 17 1 -0.000003993 0.000011435 0.000014349 18 1 0.000044360 0.000009176 -0.000033550 19 1 -0.000290784 0.000061417 0.000225053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446114 RMS 0.001339892 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005468471 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 3.96634 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168685 1.281293 1.633878 2 6 0 0.038637 -0.063275 1.651692 3 6 0 -0.892237 -0.771057 0.752246 4 6 0 -1.550277 0.039006 -0.307926 5 6 0 -1.228270 1.479115 -0.348899 6 6 0 -0.481509 2.076786 0.603665 7 6 0 -2.430741 -0.478668 -1.180052 8 6 0 -1.150727 -2.075728 0.941529 9 8 0 0.991893 0.775347 -1.357333 10 8 0 1.895723 -1.549260 -0.596696 11 16 0 1.655958 -0.158367 -0.525024 12 1 0 -2.723417 -1.518582 -1.191987 13 1 0 -2.916205 0.105010 -1.948790 14 1 0 -0.682147 -2.669067 1.713366 15 1 0 -1.839923 -2.644278 0.333653 16 1 0 -1.640237 2.043561 -1.186558 17 1 0 -0.294095 3.148312 0.599174 18 1 0 0.792027 1.808104 2.355710 19 1 0 0.558123 -0.677569 2.388506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350960 0.000000 3 C 2.472847 1.475291 0.000000 4 C 2.875536 2.524918 1.487677 0.000000 5 C 2.433521 2.826020 2.527590 1.476239 0.000000 6 C 1.454957 2.439011 2.881143 2.475037 1.349904 7 C 4.215766 3.780099 2.487219 1.343059 2.443290 8 C 3.672845 2.443131 1.343434 2.488550 3.782609 9 O 3.143405 3.265918 3.223605 2.847118 2.537981 10 O 3.996268 3.272945 3.193425 3.805377 4.357957 11 S 2.990897 2.713460 2.915494 3.219632 3.321316 12 H 4.918238 4.222958 2.773456 2.141005 3.454338 13 H 4.871930 4.660781 3.487052 2.136013 2.701285 14 H 4.041729 2.704345 2.137833 3.488972 4.664612 15 H 4.597304 3.453663 2.140628 2.774083 4.224023 16 H 3.436293 3.913187 3.498647 2.190508 1.090865 17 H 2.184156 3.395997 3.967702 3.473990 2.134888 18 H 1.089553 2.136656 3.472738 3.963717 3.391864 19 H 2.135009 1.090925 2.188522 3.497080 3.916104 6 7 8 9 10 6 C 0.000000 7 C 3.675799 0.000000 8 C 4.219643 2.947905 0.000000 9 O 2.776719 3.649438 4.243138 0.000000 10 O 4.498923 4.494970 3.453138 2.607543 0.000000 11 S 3.292205 4.151236 3.701964 1.416172 1.413226 12 H 4.601868 1.080381 2.708442 4.369551 4.657441 13 H 4.041123 1.080423 4.028210 4.009040 5.264923 14 H 4.877993 4.028311 1.080440 4.908726 3.638099 15 H 4.920025 2.707441 1.080626 4.751048 4.002457 16 H 2.132757 2.643213 4.662286 2.926710 5.075363 17 H 1.087802 4.570108 5.304868 3.333564 5.319078 18 H 2.182601 5.302563 4.567095 3.859174 4.605078 19 H 3.442813 4.659128 2.639841 4.041093 3.385328 11 12 13 14 15 11 S 0.000000 12 H 4.633999 0.000000 13 H 4.795952 1.801657 0.000000 14 H 4.096430 3.732489 5.108610 0.000000 15 H 4.374730 2.091729 3.731824 1.801296 0.000000 16 H 4.018832 3.723193 2.442759 5.615723 4.932215 17 H 4.000082 5.557856 4.757024 5.935816 6.001183 18 H 3.593330 6.000945 5.931293 4.757190 5.553340 19 H 3.156496 4.929071 5.612087 2.441342 3.720348 16 17 18 19 16 H 0.000000 17 H 2.494276 0.000000 18 H 4.303372 2.461958 0.000000 19 H 5.001840 4.308752 2.496869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2475317 1.0000935 0.8720080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1941494836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000220 0.000053 0.000114 Rot= 1.000000 -0.000068 0.000030 -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) = -0.517608038967E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-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 -0.000363559 0.000231401 0.000392180 2 6 -0.002055854 0.000527272 0.001703398 3 6 -0.001356116 0.000421498 0.001046420 4 6 -0.001558002 0.000471249 0.001108302 5 6 -0.002810893 0.000792415 0.002048627 6 6 -0.000752471 0.000297596 0.000572810 7 6 0.000356792 -0.000191861 -0.000229592 8 6 0.000115586 0.000022716 -0.000387359 9 8 0.004137144 -0.000377061 -0.003067036 10 8 0.001222057 -0.000783856 0.000445199 11 16 0.003357924 -0.001486734 -0.003839610 12 1 0.000172590 -0.000022223 -0.000109585 13 1 0.000034098 -0.000034806 -0.000034786 14 1 0.000036651 -0.000015900 -0.000066284 15 1 0.000099914 -0.000007552 -0.000099454 16 1 -0.000390599 0.000079193 0.000324727 17 1 -0.000020045 0.000012301 0.000022363 18 1 0.000029766 0.000007875 -0.000025513 19 1 -0.000254983 0.000056477 0.000195194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137144 RMS 0.001231667 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005620131 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 4.27147 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166426 1.282640 1.636301 2 6 0 0.026972 -0.060374 1.661219 3 6 0 -0.899889 -0.768355 0.758136 4 6 0 -1.558852 0.041837 -0.301298 5 6 0 -1.244284 1.483422 -0.337195 6 6 0 -0.486075 2.078614 0.607184 7 6 0 -2.429050 -0.479651 -1.181535 8 6 0 -1.150194 -2.075790 0.939557 9 8 0 1.009825 0.773655 -1.370647 10 8 0 1.901014 -1.552708 -0.594806 11 16 0 1.663256 -0.161525 -0.533287 12 1 0 -2.712881 -1.521921 -1.199670 13 1 0 -2.914084 0.102988 -1.951305 14 1 0 -0.679600 -2.670371 1.709210 15 1 0 -1.834085 -2.645540 0.326798 16 1 0 -1.667699 2.050425 -1.167413 17 1 0 -0.295859 3.149724 0.601176 18 1 0 0.794057 1.809128 2.354572 19 1 0 0.541732 -0.674259 2.401670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350464 0.000000 3 C 2.472808 1.475083 0.000000 4 C 2.875841 2.525224 1.487630 0.000000 5 C 2.434154 2.827199 2.527618 1.475943 0.000000 6 C 1.455477 2.439154 2.880843 2.474803 1.349440 7 C 4.216914 3.780091 2.486766 1.343135 2.443406 8 C 3.673961 2.443035 1.343486 2.488185 3.782451 9 O 3.164194 3.294513 3.249080 2.877006 2.579302 10 O 4.003228 3.290706 3.207916 3.820915 4.379195 11 S 3.005532 2.739254 2.933553 3.236843 3.346355 12 H 4.919218 4.222275 2.772689 2.141074 3.454378 13 H 4.873607 4.661205 3.486731 2.136099 2.701700 14 H 4.043188 2.704373 2.137927 3.488738 4.664829 15 H 4.598634 3.453593 2.140701 2.773491 4.223396 16 H 3.437197 3.915168 3.498969 2.190075 1.090887 17 H 2.184307 3.395974 3.967472 3.473985 2.134623 18 H 1.089506 2.136397 3.472964 3.963980 3.392127 19 H 2.134502 1.090917 2.188226 3.497325 3.917502 6 7 8 9 10 6 C 0.000000 7 C 3.676872 0.000000 8 C 4.220260 2.946551 0.000000 9 O 2.802222 3.665023 4.257002 0.000000 10 O 4.508822 4.499462 3.455106 2.609236 0.000000 11 S 3.307343 4.155526 3.707990 1.415170 1.412694 12 H 4.602960 1.080378 2.706483 4.376922 4.653476 13 H 4.042796 1.080404 4.026843 4.022937 5.269402 14 H 4.879013 4.026938 1.080440 4.919450 3.635551 15 H 4.920709 2.705573 1.080646 4.760256 3.999325 16 H 2.132188 2.642184 4.661843 2.973311 5.103544 17 H 1.087886 4.571753 5.305694 3.352402 5.326302 18 H 2.182824 5.303864 4.568913 3.872469 4.607183 19 H 3.443091 4.658624 2.639068 4.067671 3.405612 11 12 13 14 15 11 S 0.000000 12 H 4.630910 0.000000 13 H 4.799249 1.801602 0.000000 14 H 4.100253 3.730247 5.107231 0.000000 15 H 4.375097 2.089236 3.729686 1.801253 0.000000 16 H 4.048469 3.722244 2.441408 5.615799 4.930764 17 H 4.011173 5.559614 4.759503 5.937045 6.002209 18 H 3.602597 6.002261 5.933110 4.759629 5.555454 19 H 3.183502 4.927544 5.612056 2.440413 3.719617 16 17 18 19 16 H 0.000000 17 H 2.493654 0.000000 18 H 4.303817 2.461607 0.000000 19 H 5.004382 4.308850 2.496618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2445926 0.9920557 0.8665903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7147640175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000236 0.000066 0.000130 Rot= 1.000000 -0.000068 0.000029 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586203547647E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416710 0.000214444 0.000387963 2 6 -0.001813028 0.000470367 0.001480043 3 6 -0.001234715 0.000368756 0.000943950 4 6 -0.001422814 0.000416949 0.001001669 5 6 -0.002521797 0.000696800 0.001849464 6 6 -0.000794706 0.000275141 0.000587513 7 6 0.000289466 -0.000119247 -0.000177926 8 6 0.000072237 0.000043765 -0.000296864 9 8 0.003854796 -0.000382416 -0.002864585 10 8 0.001126027 -0.000711108 0.000395421 11 16 0.003148233 -0.001360430 -0.003519154 12 1 0.000149985 -0.000011909 -0.000095057 13 1 0.000029568 -0.000024934 -0.000028417 14 1 0.000032062 -0.000010797 -0.000055808 15 1 0.000083736 -0.000004038 -0.000081038 16 1 -0.000343395 0.000067121 0.000292675 17 1 -0.000034433 0.000013430 0.000030216 18 1 0.000016344 0.000007291 -0.000017611 19 1 -0.000220856 0.000050817 0.000167546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854796 RMS 0.001131645 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005692336 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 4.57660 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163612 1.284006 1.638931 2 6 0 0.015732 -0.057541 1.670264 3 6 0 -0.907490 -0.765747 0.763934 4 6 0 -1.567394 0.044587 -0.294739 5 6 0 -1.260006 1.487567 -0.325638 6 6 0 -0.491336 2.080468 0.611134 7 6 0 -2.427628 -0.480293 -1.182814 8 6 0 -1.149904 -2.075712 0.937957 9 8 0 1.028129 0.771790 -1.384290 10 8 0 1.906353 -1.556145 -0.592979 11 16 0 1.670765 -0.164688 -0.541571 12 1 0 -2.702972 -1.524712 -1.206986 13 1 0 -2.912161 0.101477 -1.953534 14 1 0 -0.677217 -2.671409 1.705463 15 1 0 -1.828834 -2.646582 0.320715 16 1 0 -1.694234 2.056966 -1.148617 17 1 0 -0.298897 3.151251 0.603942 18 1 0 0.795225 1.810153 2.353886 19 1 0 0.526254 -0.670996 2.413981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.472725 1.474899 0.000000 4 C 2.876043 2.525461 1.487583 0.000000 5 C 2.434679 2.828161 2.527620 1.475680 0.000000 6 C 1.455911 2.439253 2.880533 2.474534 1.349048 7 C 4.217763 3.780050 2.486389 1.343197 2.443474 8 C 3.674833 2.442948 1.343525 2.487873 3.782295 9 O 3.185847 3.323106 3.274982 2.907349 2.620809 10 O 4.010614 3.307949 3.222367 3.836431 4.400169 11 S 3.020731 2.764567 2.951782 3.254289 3.371349 12 H 4.919903 4.221671 2.772058 2.141128 3.454381 13 H 4.874891 4.661518 3.486462 2.136173 2.702018 14 H 4.044345 2.704389 2.138001 3.488532 4.664986 15 H 4.599681 3.453526 2.140762 2.773000 4.222858 16 H 3.437948 3.916786 3.499218 2.189717 1.090900 17 H 2.184428 3.395936 3.967223 3.473913 2.134407 18 H 1.089461 2.136172 3.473103 3.964140 3.392328 19 H 2.134068 1.090906 2.187980 3.497512 3.918627 6 7 8 9 10 6 C 0.000000 7 C 3.677632 0.000000 8 C 4.220707 2.945439 0.000000 9 O 2.828980 3.681108 4.271408 0.000000 10 O 4.519265 4.504303 3.457516 2.610887 0.000000 11 S 3.323272 4.160244 3.714457 1.414266 1.412196 12 H 4.603718 1.080374 2.704885 4.384800 4.650147 13 H 4.044048 1.080388 4.025720 4.037231 5.274172 14 H 4.879799 4.025800 1.080440 4.930557 3.633384 15 H 4.921204 2.704064 1.080660 4.770172 3.996937 16 H 2.131723 2.641348 4.661450 3.019681 5.131036 17 H 1.087962 4.572975 5.306310 3.372817 5.334353 18 H 2.183001 5.304825 4.570375 3.886695 4.609835 19 H 3.443298 4.658189 2.638443 4.093943 3.424904 11 12 13 14 15 11 S 0.000000 12 H 4.628393 0.000000 13 H 4.802884 1.801551 0.000000 14 H 4.104367 3.728398 5.106087 0.000000 15 H 4.376132 2.087242 3.727953 1.801212 0.000000 16 H 4.077680 3.721474 2.440322 5.615837 4.929545 17 H 4.023335 5.560905 4.761402 5.938000 6.002983 18 H 3.612511 6.003208 5.934488 4.761610 5.557154 19 H 3.209601 4.926270 5.612005 2.439671 3.719025 16 17 18 19 16 H 0.000000 17 H 2.493168 0.000000 18 H 4.304167 2.461291 0.000000 19 H 5.006441 4.308909 2.496409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2418001 0.9838869 0.8610732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2339512162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 0.000027 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648804266422E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 -0.000463569 0.000201732 0.000388222 2 6 -0.001590633 0.000415389 0.001278865 3 6 -0.001114925 0.000322017 0.000843442 4 6 -0.001289875 0.000367802 0.000898592 5 6 -0.002258405 0.000610312 0.001662288 6 6 -0.000829890 0.000257363 0.000601981 7 6 0.000221257 -0.000059321 -0.000128372 8 6 0.000026335 0.000061160 -0.000213655 9 8 0.003594138 -0.000389260 -0.002674657 10 8 0.001035033 -0.000643446 0.000346115 11 16 0.002956080 -0.001239545 -0.003221342 12 1 0.000128702 -0.000003635 -0.000081476 13 1 0.000023781 -0.000016513 -0.000021837 14 1 0.000026490 -0.000006313 -0.000045509 15 1 0.000068080 -0.000001208 -0.000064371 16 1 -0.000300885 0.000056677 0.000261658 17 1 -0.000047009 0.000014712 0.000037643 18 1 0.000004226 0.000007316 -0.000009926 19 1 -0.000188930 0.000044759 0.000142339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594138 RMS 0.001039754 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005671812 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.88172 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160207 1.285405 1.641815 2 6 0 0.004955 -0.054793 1.678805 3 6 0 -0.914983 -0.763241 0.769593 4 6 0 -1.575849 0.047248 -0.288298 5 6 0 -1.275406 1.491550 -0.314274 6 6 0 -0.497331 2.082366 0.615549 7 6 0 -2.426533 -0.480608 -1.183851 8 6 0 -1.149916 -2.075489 0.936760 9 8 0 1.046813 0.769732 -1.398258 10 8 0 1.911728 -1.559563 -0.591236 11 16 0 1.678502 -0.167845 -0.549868 12 1 0 -2.693778 -1.526973 -1.213866 13 1 0 -2.910562 0.100466 -1.955393 14 1 0 -0.675118 -2.672166 1.702200 15 1 0 -1.824276 -2.647393 0.315461 16 1 0 -1.719760 2.063167 -1.130287 17 1 0 -0.303273 3.152921 0.607548 18 1 0 0.795462 1.811211 2.353723 19 1 0 0.511808 -0.667827 2.425353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349668 0.000000 3 C 2.472602 1.474738 0.000000 4 C 2.876154 2.525638 1.487538 0.000000 5 C 2.435111 2.828934 2.527599 1.475448 0.000000 6 C 1.456271 2.439314 2.880216 2.474236 1.348716 7 C 4.218343 3.779980 2.486083 1.343246 2.443494 8 C 3.675478 2.442861 1.343552 2.487609 3.782142 9 O 3.208432 3.351661 3.301246 2.938086 2.662469 10 O 4.018481 3.324636 3.236708 3.851857 4.420839 11 S 3.036549 2.789359 2.970124 3.271923 3.396272 12 H 4.920327 4.221139 2.771553 2.141171 3.454348 13 H 4.875819 4.661732 3.486241 2.136234 2.702244 14 H 4.045218 2.704383 2.138056 3.488354 4.665088 15 H 4.600467 3.453458 2.140812 2.772604 4.222401 16 H 3.438567 3.918086 3.499399 2.189426 1.090905 17 H 2.184522 3.395884 3.966961 3.473787 2.134234 18 H 1.089419 2.135975 3.473169 3.964210 3.392475 19 H 2.133699 1.090892 2.187779 3.497649 3.919515 6 7 8 9 10 6 C 0.000000 7 C 3.678111 0.000000 8 C 4.220996 2.944552 0.000000 9 O 2.857063 3.697764 4.286399 0.000000 10 O 4.530292 4.509528 3.460436 2.612466 0.000000 11 S 3.340044 4.165461 3.721440 1.413452 1.411732 12 H 4.604179 1.080370 2.703622 4.393276 4.647517 13 H 4.044917 1.080375 4.024823 4.052053 5.279309 14 H 4.880368 4.024881 1.080442 4.942120 3.631736 15 H 4.921530 2.702888 1.080670 4.780871 3.995397 16 H 2.131348 2.640680 4.661103 3.065732 5.157757 17 H 1.088030 4.573826 5.306737 3.394935 5.343297 18 H 2.183137 5.305480 4.571512 3.901951 4.613129 19 H 3.443445 4.657816 2.637944 4.119807 3.443077 11 12 13 14 15 11 S 0.000000 12 H 4.626549 0.000000 13 H 4.806974 1.801503 0.000000 14 H 4.108888 3.726915 5.105163 0.000000 15 H 4.377946 2.085717 3.726597 1.801173 0.000000 16 H 4.106396 3.720860 2.439468 5.615838 4.928538 17 H 4.036648 5.561787 4.762784 5.938701 6.003533 18 H 3.623156 6.003829 5.935465 4.763167 5.558480 19 H 3.234670 4.925224 5.611936 2.439082 3.718550 16 17 18 19 16 H 0.000000 17 H 2.492804 0.000000 18 H 4.304434 2.461002 0.000000 19 H 5.008074 4.308931 2.496242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2391494 0.9755886 0.8554529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7515721746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 0.000024 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705939531156E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503024 0.000192659 0.000391327 2 6 -0.001389263 0.000363647 0.001099606 3 6 -0.000999953 0.000281359 0.000747768 4 6 -0.001161908 0.000323902 0.000801265 5 6 -0.002018378 0.000532386 0.001487449 6 6 -0.000855876 0.000243388 0.000614497 7 6 0.000154869 -0.000011785 -0.000082391 8 6 -0.000020010 0.000074621 -0.000139396 9 8 0.003350566 -0.000395561 -0.002494214 10 8 0.000950159 -0.000580863 0.000298581 11 16 0.002779467 -0.001125391 -0.002948113 12 1 0.000108923 0.000002694 -0.000068911 13 1 0.000017390 -0.000009631 -0.000015488 14 1 0.000020383 -0.000002595 -0.000035803 15 1 0.000053266 0.000001010 -0.000049643 16 1 -0.000262838 0.000047749 0.000231990 17 1 -0.000057624 0.000015979 0.000044351 18 1 -0.000006490 0.000007802 -0.000002589 19 1 -0.000159659 0.000038629 0.000119714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350566 RMS 0.000955669 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005555210 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 5.18684 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156189 1.286852 1.644993 2 6 0 -0.005328 -0.052143 1.686832 3 6 0 -0.922322 -0.760843 0.775074 4 6 0 -1.584168 0.049813 -0.282016 5 6 0 -1.290444 1.495366 -0.303150 6 6 0 -0.504076 2.084322 0.620449 7 6 0 -2.425815 -0.480619 -1.184615 8 6 0 -1.150287 -2.075119 0.935983 9 8 0 1.065863 0.767468 -1.412530 10 8 0 1.917133 -1.562956 -0.589600 11 16 0 1.686478 -0.170984 -0.558175 12 1 0 -2.685379 -1.528734 -1.220243 13 1 0 -2.909395 0.099923 -1.956824 14 1 0 -0.673413 -2.672643 1.699473 15 1 0 -1.820502 -2.647964 0.311068 16 1 0 -1.744198 2.069016 -1.112535 17 1 0 -0.309015 3.154755 0.612048 18 1 0 0.794715 1.812335 2.354147 19 1 0 0.498481 -0.664794 2.435727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472448 1.474597 0.000000 4 C 2.876190 2.525766 1.487495 0.000000 5 C 2.435464 2.829547 2.527559 1.475243 0.000000 6 C 1.456570 2.439345 2.879896 2.473917 1.348436 7 C 4.218694 3.779888 2.485839 1.343285 2.443474 8 C 3.675924 2.442772 1.343570 2.487390 3.781990 9 O 3.231983 3.380127 3.327796 2.969134 2.704209 10 O 4.026876 3.340741 3.250881 3.867136 4.441164 11 S 3.053035 2.813607 2.988532 3.289702 3.421086 12 H 4.920529 4.220673 2.771158 2.141203 3.454285 13 H 4.876442 4.661862 3.486063 2.136286 2.702388 14 H 4.045838 2.704351 2.138095 3.488200 4.665139 15 H 4.601026 3.453386 2.140854 2.772293 4.222015 16 H 3.439071 3.919112 3.499521 2.189189 1.090904 17 H 2.184594 3.395818 3.966689 3.473618 2.134095 18 H 1.089379 2.135803 3.473173 3.964204 3.392578 19 H 2.133388 1.090875 2.187618 3.497744 3.920202 6 7 8 9 10 6 C 0.000000 7 C 3.678350 0.000000 8 C 4.221149 2.943864 0.000000 9 O 2.886489 3.715035 4.301992 0.000000 10 O 4.541927 4.515162 3.463925 2.613953 0.000000 11 S 3.357691 4.171241 3.729003 1.412720 1.411302 12 H 4.604390 1.080364 2.702657 4.402423 4.645643 13 H 4.045459 1.080363 4.024127 4.067499 5.284868 14 H 4.880746 4.024157 1.080445 4.954191 3.630729 15 H 4.921710 2.702009 1.080676 4.792398 3.994792 16 H 2.131049 2.640159 4.660795 3.111345 5.183630 17 H 1.088093 4.574362 5.307000 3.418822 5.353175 18 H 2.183241 5.305873 4.572364 3.918306 4.617147 19 H 3.443543 4.657499 2.637552 4.145163 3.460039 11 12 13 14 15 11 S 0.000000 12 H 4.625467 0.000000 13 H 4.811616 1.801460 0.000000 14 H 4.113922 3.725758 5.104433 0.000000 15 H 4.380630 2.084611 3.725574 1.801136 0.000000 16 H 4.134544 3.720380 2.438819 5.615807 4.927715 17 H 4.051167 5.562325 4.763725 5.939178 6.003893 18 H 3.634613 6.004170 5.936097 4.764349 5.559478 19 H 3.258624 4.924375 5.611854 2.438619 3.718175 16 17 18 19 16 H 0.000000 17 H 2.492542 0.000000 18 H 4.304631 2.460735 0.000000 19 H 5.009340 4.308921 2.496112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366339 0.9671688 0.8497292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2677496733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000307 0.000106 0.000194 Rot= 1.000000 -0.000067 0.000021 -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) = -0.758116205748E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-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 -0.000534308 0.000186201 0.000395670 2 6 -0.001209290 0.000316176 0.000941931 3 6 -0.000892170 0.000246462 0.000658966 4 6 -0.001040919 0.000285145 0.000711126 5 6 -0.001799951 0.000462634 0.001325333 6 6 -0.000871192 0.000232103 0.000623304 7 6 0.000092596 0.000024344 -0.000041127 8 6 -0.000064672 0.000084216 -0.000074970 9 8 0.003120167 -0.000399859 -0.002320936 10 8 0.000872009 -0.000523211 0.000253663 11 16 0.002616472 -0.001018816 -0.002699963 12 1 0.000090805 0.000007258 -0.000057440 13 1 0.000010943 -0.000004229 -0.000009679 14 1 0.000014137 0.000000331 -0.000026970 15 1 0.000039627 0.000002700 -0.000036916 16 1 -0.000228983 0.000040195 0.000203974 17 1 -0.000066136 0.000017041 0.000050066 18 1 -0.000015729 0.000008575 0.000004232 19 1 -0.000133406 0.000032735 0.000099735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120167 RMS 0.000878887 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005352503 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.49195 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151548 1.288359 1.648497 2 6 0 -0.015104 -0.049599 1.694348 3 6 0 -0.929475 -0.758550 0.780354 4 6 0 -1.592310 0.052280 -0.275924 5 6 0 -1.305083 1.499012 -0.292310 6 6 0 -0.511559 2.086346 0.625841 7 6 0 -2.425507 -0.480356 -1.185085 8 6 0 -1.151057 -2.074605 0.935631 9 8 0 1.085238 0.764995 -1.427063 10 8 0 1.922565 -1.566314 -0.588088 11 16 0 1.694703 -0.174097 -0.566493 12 1 0 -2.677834 -1.530035 -1.226062 13 1 0 -2.908735 0.099801 -1.957790 14 1 0 -0.672195 -2.672850 1.697313 15 1 0 -1.817577 -2.648294 0.307542 16 1 0 -1.767478 2.074502 -1.095466 17 1 0 -0.316108 3.156765 0.617462 18 1 0 0.792952 1.813550 2.355208 19 1 0 0.486315 -0.661927 2.445081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.472271 1.474474 0.000000 4 C 2.876166 2.525852 1.487453 0.000000 5 C 2.435750 2.830027 2.527504 1.475061 0.000000 6 C 1.456818 2.439351 2.879577 2.473586 1.348199 7 C 4.218857 3.779779 2.485649 1.343314 2.443420 8 C 3.676205 2.442680 1.343580 2.487209 3.781838 9 O 3.256495 3.408449 3.354542 3.000391 2.745921 10 O 4.035836 3.356262 3.264850 3.882221 4.461101 11 S 3.070226 2.837312 3.006974 3.307587 3.445749 12 H 4.920553 4.220263 2.770857 2.141225 3.454196 13 H 4.876813 4.661923 3.485924 2.136330 2.702465 14 H 4.046246 2.704297 2.138119 3.488067 4.665145 15 H 4.601397 3.453311 2.140889 2.772053 4.221685 16 H 3.439479 3.919908 3.499590 2.188999 1.090897 17 H 2.184646 3.395741 3.966415 3.473422 2.133986 18 H 1.089342 2.135653 3.473129 3.964140 3.392644 19 H 2.133127 1.090856 2.187491 3.497805 3.920723 6 7 8 9 10 6 C 0.000000 7 C 3.678398 0.000000 8 C 4.221189 2.943346 0.000000 9 O 2.917215 3.732933 4.318179 0.000000 10 O 4.554174 4.521221 3.468030 2.615339 0.000000 11 S 3.376219 4.177629 3.737199 1.412064 1.410906 12 H 4.604401 1.080358 2.701947 4.412287 4.644567 13 H 4.045734 1.080354 4.023600 4.083622 5.290887 14 H 4.880963 4.023599 1.080447 4.966797 3.630463 15 H 4.921769 2.701383 1.080677 4.804762 3.995184 16 H 2.130815 2.639761 4.660517 3.156383 5.208588 17 H 1.088149 4.574647 5.307127 3.444476 5.363999 18 H 2.183318 5.306050 4.572977 3.935794 4.621958 19 H 3.443601 4.657229 2.637249 4.169930 3.475751 11 12 13 14 15 11 S 0.000000 12 H 4.625222 0.000000 13 H 4.816884 1.801419 0.000000 14 H 4.119561 3.724881 5.103870 0.000000 15 H 4.384256 2.083863 3.724834 1.801102 0.000000 16 H 4.162056 3.720013 2.438342 5.615747 4.927042 17 H 4.066909 5.562592 4.764311 5.939469 6.004096 18 H 3.646948 6.004283 5.936444 4.765214 5.560202 19 H 3.281426 4.923692 5.611761 2.438260 3.717881 16 17 18 19 16 H 0.000000 17 H 2.492366 0.000000 18 H 4.304770 2.460489 0.000000 19 H 5.010299 4.308884 2.496015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2342453 0.9586413 0.8439056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7828464920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000336 0.000117 0.000218 Rot= 1.000000 -0.000065 0.000019 -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) = -0.805807089455E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.14D-08 Max=7.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556993 0.000181146 0.000399773 2 6 -0.001050760 0.000273723 0.000805297 3 6 -0.000793190 0.000216756 0.000578342 4 6 -0.000928416 0.000251216 0.000628983 5 6 -0.001601707 0.000400750 0.001176322 6 6 -0.000875088 0.000222350 0.000626821 7 6 0.000036294 0.000050512 -0.000005303 8 6 -0.000105733 0.000090311 -0.000020613 9 8 0.002899937 -0.000401177 -0.002153418 10 8 0.000800759 -0.000470184 0.000211807 11 16 0.002465451 -0.000920384 -0.002476192 12 1 0.000074473 0.000010297 -0.000047140 13 1 0.000004869 -0.000000174 -0.000004604 14 1 0.000008097 0.000002508 -0.000019163 15 1 0.000027435 0.000003941 -0.000026166 16 1 -0.000199032 0.000033875 0.000177901 17 1 -0.000072488 0.000017732 0.000054560 18 1 -0.000023474 0.000009459 0.000010390 19 1 -0.000110434 0.000027342 0.000082405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899937 RMS 0.000808795 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005085840 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 5.79706 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146291 1.289937 1.652351 2 6 0 -0.024380 -0.047164 1.701372 3 6 0 -0.936422 -0.756362 0.785418 4 6 0 -1.600245 0.054646 -0.270046 5 6 0 -1.319284 1.502490 -0.281794 6 6 0 -0.519743 2.088442 0.631713 7 6 0 -2.425631 -0.479853 -1.185250 8 6 0 -1.152258 -2.073954 0.935700 9 8 0 1.104877 0.762316 -1.441801 10 8 0 1.928024 -1.569629 -0.586718 11 16 0 1.703183 -0.177174 -0.574826 12 1 0 -2.671183 -1.530922 -1.231282 13 1 0 -2.908629 0.100048 -1.958280 14 1 0 -0.671531 -2.672808 1.695732 15 1 0 -1.815534 -2.648387 0.304864 16 1 0 -1.789553 2.079623 -1.079165 17 1 0 -0.324493 3.158954 0.623773 18 1 0 0.790164 1.814878 2.356944 19 1 0 0.475303 -0.659247 2.453433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472080 1.474366 0.000000 4 C 2.876098 2.525907 1.487413 0.000000 5 C 2.435981 2.830398 2.527436 1.474899 0.000000 6 C 1.457022 2.439338 2.879263 2.473253 1.347999 7 C 4.218877 3.779658 2.485505 1.343336 2.443342 8 C 3.676354 2.442589 1.343584 2.487057 3.781684 9 O 3.281927 3.436571 3.381389 3.031747 2.787478 10 O 4.045382 3.371222 3.278599 3.897080 4.480614 11 S 3.088146 2.860499 3.025432 3.325548 3.470223 12 H 4.920441 4.219901 2.770635 2.141240 3.454091 13 H 4.876990 4.661933 3.485817 2.136367 2.702492 14 H 4.046487 2.704227 2.138131 3.487950 4.665115 15 H 4.601616 3.453235 2.140918 2.771869 4.221399 16 H 3.439807 3.920516 3.499616 2.188845 1.090888 17 H 2.184682 3.395656 3.966142 3.473209 2.133901 18 H 1.089306 2.135523 3.473049 3.964032 3.392683 19 H 2.132908 1.090836 2.187390 3.497839 3.921111 6 7 8 9 10 6 C 0.000000 7 C 3.678302 0.000000 8 C 4.221140 2.942969 0.000000 9 O 2.949146 3.751438 4.334928 0.000000 10 O 4.567015 4.527710 3.472785 2.616622 0.000000 11 S 3.395608 4.184656 3.746066 1.411474 1.410541 12 H 4.604263 1.080352 2.701449 4.422882 4.644315 13 H 4.045807 1.080346 4.023213 4.100437 5.297378 14 H 4.881053 4.023180 1.080450 4.979941 3.631014 15 H 4.921733 2.700962 1.080677 4.817939 3.996606 16 H 2.130633 2.639464 4.660261 3.200707 5.232583 17 H 1.088201 4.574742 5.307148 3.471825 5.375744 18 H 2.183373 5.306060 4.573396 3.954415 4.627609 19 H 3.443628 4.656997 2.637018 4.194050 3.490231 11 12 13 14 15 11 S 0.000000 12 H 4.625867 0.000000 13 H 4.822822 1.801380 0.000000 14 H 4.125880 3.724234 5.103444 0.000000 15 H 4.388863 2.083412 3.724322 1.801070 0.000000 16 H 4.188878 3.719738 2.438010 5.615659 4.926489 17 H 4.083854 5.562654 4.764626 5.939611 6.004175 18 H 3.660212 6.004221 5.936571 4.765824 5.560704 19 H 3.303095 4.923141 5.611661 2.437984 3.717655 16 17 18 19 16 H 0.000000 17 H 2.492258 0.000000 18 H 4.304866 2.460260 0.000000 19 H 5.011011 4.308826 2.495945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2319747 0.9500236 0.8379888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2974007155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000366 0.000127 0.000242 Rot= 1.000000 -0.000064 0.000016 -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) = -0.849442963727E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571065 0.000176390 0.000402443 2 6 -0.000913324 0.000236695 0.000688844 3 6 -0.000704036 0.000191552 0.000506651 4 6 -0.000825411 0.000221706 0.000555191 5 6 -0.001422415 0.000346401 0.001040644 6 6 -0.000867546 0.000213082 0.000623922 7 6 -0.000012720 0.000068326 0.000024689 8 6 -0.000141647 0.000093405 0.000023893 9 8 0.002687894 -0.000398985 -0.001991142 10 8 0.000736266 -0.000421468 0.000173154 11 16 0.002325056 -0.000830305 -0.002275250 12 1 0.000059999 0.000012096 -0.000038046 13 1 -0.000000530 0.000002736 -0.000000351 14 1 0.000002524 0.000004047 -0.000012439 15 1 0.000016914 0.000004816 -0.000017300 16 1 -0.000172672 0.000028627 0.000154012 17 1 -0.000076694 0.000017944 0.000057686 18 1 -0.000029734 0.000010297 0.000015746 19 1 -0.000090861 0.000022638 0.000067653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687894 RMS 0.000744745 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004784846 at pt 71 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.10217 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140439 1.291592 1.656565 2 6 0 -0.033187 -0.044834 1.707944 3 6 0 -0.943159 -0.754271 0.790269 4 6 0 -1.607954 0.056916 -0.264393 5 6 0 -1.333022 1.505799 -0.271632 6 6 0 -0.528569 2.090610 0.638035 7 6 0 -2.426190 -0.479146 -1.185111 8 6 0 -1.153901 -2.073178 0.936172 9 8 0 1.124703 0.759440 -1.456679 10 8 0 1.933512 -1.572895 -0.585505 11 16 0 1.711924 -0.180209 -0.583183 12 1 0 -2.665439 -1.531443 -1.235882 13 1 0 -2.909093 0.100605 -1.958303 14 1 0 -0.671467 -2.672540 1.694724 15 1 0 -1.814370 -2.648255 0.302989 16 1 0 -1.810398 2.084385 -1.063693 17 1 0 -0.334066 3.161311 0.630931 18 1 0 0.786368 1.816333 2.359370 19 1 0 0.465384 -0.656757 2.460844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471883 1.474272 0.000000 4 C 2.876001 2.525937 1.487376 0.000000 5 C 2.436168 2.830681 2.527358 1.474755 0.000000 6 C 1.457190 2.439309 2.878959 2.472926 1.347830 7 C 4.218793 3.779532 2.485398 1.343352 2.443249 8 C 3.676405 2.442501 1.343583 2.486929 3.781527 9 O 3.308209 3.464449 3.408248 3.063087 2.828746 10 O 4.055524 3.385674 3.292133 3.911697 4.499679 11 S 3.106805 2.883228 3.043909 3.343568 3.494479 12 H 4.920236 4.219581 2.770475 2.141249 3.453975 13 H 4.877024 4.661905 3.485736 2.136400 2.702486 14 H 4.046602 2.704148 2.138133 3.487847 4.665054 15 H 4.601721 3.453160 2.140941 2.771728 4.221143 16 H 3.440071 3.920973 3.499607 2.188721 1.090876 17 H 2.184704 3.395564 3.965875 3.472991 2.133836 18 H 1.089272 2.135408 3.472945 3.963894 3.392701 19 H 2.132725 1.090817 2.187310 3.497853 3.921395 6 7 8 9 10 6 C 0.000000 7 C 3.678108 0.000000 8 C 4.221025 2.942703 0.000000 9 O 2.982138 3.770503 4.352183 0.000000 10 O 4.580411 4.534624 3.478204 2.617805 0.000000 11 S 3.415816 4.192335 3.755626 1.410944 1.410206 12 H 4.604025 1.080345 2.701119 4.434194 4.644896 13 H 4.045737 1.080339 4.022937 4.117913 5.304338 14 H 4.881046 4.022870 1.080453 4.993602 3.632434 15 H 4.921624 2.700703 1.080673 4.831870 3.999055 16 H 2.130494 2.639249 4.660019 3.244185 5.255589 17 H 1.088248 4.574705 5.307087 3.500730 5.388352 18 H 2.183411 5.305950 4.573667 3.974132 4.634123 19 H 3.443632 4.656795 2.636846 4.217500 3.503563 11 12 13 14 15 11 S 0.000000 12 H 4.627435 0.000000 13 H 4.829453 1.801344 0.000000 14 H 4.132932 3.723772 5.103128 0.000000 15 H 4.394463 2.083197 3.723988 1.801040 0.000000 16 H 4.214977 3.719537 2.437795 5.615547 4.926024 17 H 4.101940 5.562574 4.764748 5.939640 6.004157 18 H 3.674433 6.004033 5.936536 4.766237 5.561033 19 H 3.323712 4.922693 5.611556 2.437776 3.717484 16 17 18 19 16 H 0.000000 17 H 2.492203 0.000000 18 H 4.304928 2.460049 0.000000 19 H 5.011527 4.308752 2.495897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298125 0.9413351 0.8319881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8120357656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000396 0.000136 0.000266 Rot= 1.000000 -0.000062 0.000013 -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) = -0.889408840123E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.94D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576862 0.000171064 0.000402804 2 6 -0.000796181 0.000205163 0.000591366 3 6 -0.000625170 0.000170150 0.000444122 4 6 -0.000732445 0.000196116 0.000489720 5 6 -0.001260919 0.000299153 0.000918289 6 6 -0.000849214 0.000203518 0.000614072 7 6 -0.000053711 0.000079443 0.000048874 8 6 -0.000171351 0.000094072 0.000059142 9 8 0.002483045 -0.000393144 -0.001834382 10 8 0.000678167 -0.000376785 0.000137632 11 16 0.002194187 -0.000748466 -0.002095011 12 1 0.000047416 0.000012933 -0.000030167 13 1 -0.000005056 0.000004704 0.000003056 14 1 -0.000002398 0.000005055 -0.000006800 15 1 0.000008168 0.000005398 -0.000010175 16 1 -0.000149575 0.000024293 0.000132474 17 1 -0.000078852 0.000017643 0.000059387 18 1 -0.000034586 0.000010968 0.000020219 19 1 -0.000074662 0.000018722 0.000055377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483045 RMS 0.000686102 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004478365 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 6.40729 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134022 1.293324 1.661141 2 6 0 -0.041579 -0.042603 1.714121 3 6 0 -0.949697 -0.752268 0.794920 4 6 0 -1.615431 0.059092 -0.258965 5 6 0 -1.346279 1.508945 -0.261844 6 6 0 -0.537957 2.092841 0.644763 7 6 0 -2.427175 -0.478268 -1.184677 8 6 0 -1.155983 -2.072289 0.937025 9 8 0 1.144633 0.756381 -1.471629 10 8 0 1.939036 -1.576102 -0.584467 11 16 0 1.720930 -0.183197 -0.591577 12 1 0 -2.660591 -1.531646 -1.239860 13 1 0 -2.910112 0.101415 -1.957889 14 1 0 -0.672020 -2.672074 1.694270 15 1 0 -1.814049 -2.647916 0.301851 16 1 0 -1.830015 2.088801 -1.049086 17 1 0 -0.344687 3.163817 0.638852 18 1 0 0.781603 1.817917 2.362486 19 1 0 0.456445 -0.654450 2.467415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471686 1.474189 0.000000 4 C 2.875886 2.525949 1.487340 0.000000 5 C 2.436320 2.830897 2.527273 1.474627 0.000000 6 C 1.457329 2.439270 2.878667 2.472612 1.347686 7 C 4.218643 3.779405 2.485321 1.343364 2.443148 8 C 3.676385 2.442417 1.343579 2.486819 3.781367 9 O 3.335250 3.492059 3.435038 3.094305 2.869595 10 O 4.066256 3.399701 3.305479 3.926074 4.518285 11 S 3.126201 2.905589 3.062428 3.361643 3.518500 12 H 4.919972 4.219298 2.770364 2.141253 3.453856 13 H 4.876964 4.661853 3.485679 2.136430 2.702458 14 H 4.046626 2.704066 2.138129 3.487753 4.664968 15 H 4.601742 3.453088 2.140959 2.771616 4.220907 16 H 3.440284 3.921313 3.499569 2.188619 1.090863 17 H 2.184715 3.395468 3.965616 3.472777 2.133786 18 H 1.089240 2.135308 3.472825 3.963741 3.392706 19 H 2.132570 1.090797 2.187246 3.497851 3.921600 6 7 8 9 10 6 C 0.000000 7 C 3.677853 0.000000 8 C 4.220863 2.942524 0.000000 9 O 3.016016 3.790055 4.369877 0.000000 10 O 4.594306 4.541948 3.484291 2.618895 0.000000 11 S 3.436780 4.200668 3.765890 1.410466 1.409896 12 H 4.603726 1.080339 2.700920 4.446179 4.646298 13 H 4.045577 1.080332 4.022746 4.135987 5.311741 14 H 4.880969 4.022647 1.080455 5.007739 3.634750 15 H 4.921462 2.700566 1.080669 4.846470 4.002499 16 H 2.130389 2.639096 4.659788 3.286703 5.277607 17 H 1.088291 4.574582 5.306968 3.530999 5.401734 18 H 2.183436 5.305760 4.573826 3.994883 4.641503 19 H 3.443618 4.656617 2.636719 4.240296 3.515893 11 12 13 14 15 11 S 0.000000 12 H 4.629937 0.000000 13 H 4.836772 1.801309 0.000000 14 H 4.140751 3.723454 5.102898 0.000000 15 H 4.401038 2.083162 3.723788 1.801013 0.000000 16 H 4.240342 3.719393 2.437670 5.615415 4.925624 17 H 4.121071 5.562404 4.764743 5.939586 6.004068 18 H 3.689618 6.003763 5.936394 4.766504 5.561232 19 H 3.343417 4.922324 5.611448 2.437621 3.717354 16 17 18 19 16 H 0.000000 17 H 2.492186 0.000000 18 H 4.304967 2.459855 0.000000 19 H 5.011896 4.308667 2.495864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2277487 0.9325951 0.8259141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3273665266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000425 0.000143 0.000288 Rot= 1.000000 -0.000060 0.000012 -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) = -0.926044479775E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575088 0.000164676 0.000400383 2 6 -0.000698086 0.000178852 0.000511345 3 6 -0.000556546 0.000151873 0.000390595 4 6 -0.000649628 0.000173947 0.000432263 5 6 -0.001116044 0.000258456 0.000808934 6 6 -0.000821290 0.000193187 0.000597347 7 6 -0.000086459 0.000085383 0.000067553 8 6 -0.000194359 0.000092847 0.000085965 9 8 0.002285262 -0.000383851 -0.001683916 10 8 0.000625934 -0.000335845 0.000105072 11 16 0.002071929 -0.000674526 -0.001933168 12 1 0.000036671 0.000013075 -0.000023447 13 1 -0.000008621 0.000005933 0.000005648 14 1 -0.000006561 0.000005657 -0.000002187 15 1 0.000001219 0.000005745 -0.000004632 16 1 -0.000129411 0.000020726 0.000113346 17 1 -0.000079132 0.000016870 0.000059703 18 1 -0.000038128 0.000011395 0.000023775 19 1 -0.000061662 0.000015601 0.000045420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285262 RMS 0.000632298 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004189447 at pt 71 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 6.71241 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127081 1.295130 1.666074 2 6 0 -0.049630 -0.040458 1.719974 3 6 0 -0.956061 -0.750342 0.799396 4 6 0 -1.622683 0.061184 -0.253752 5 6 0 -1.359048 1.511935 -0.252437 6 6 0 -0.547815 2.095124 0.651842 7 6 0 -2.428562 -0.477253 -1.183964 8 6 0 -1.158487 -2.071302 0.938227 9 8 0 1.164580 0.753152 -1.486590 10 8 0 1.944606 -1.579246 -0.583618 11 16 0 1.730208 -0.186133 -0.600022 12 1 0 -2.656606 -1.531579 -1.243232 13 1 0 -2.911647 0.102426 -1.957078 14 1 0 -0.673187 -2.671437 1.694340 15 1 0 -1.814502 -2.647396 0.301366 16 1 0 -1.848428 2.092889 -1.035351 17 1 0 -0.356187 3.166441 0.647428 18 1 0 0.775923 1.819629 2.366274 19 1 0 0.448331 -0.652307 2.473280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471494 1.474116 0.000000 4 C 2.875765 2.525949 1.487306 0.000000 5 C 2.436445 2.831061 2.527182 1.474512 0.000000 6 C 1.457444 2.439222 2.878387 2.472317 1.347564 7 C 4.218456 3.779281 2.485267 1.343373 2.443046 8 C 3.676317 2.442339 1.343572 2.486722 3.781203 9 O 3.362950 3.519399 3.461697 3.125306 2.909911 10 O 4.077566 3.413412 3.318686 3.940224 4.536432 11 S 3.146322 2.927699 3.081030 3.379784 3.542281 12 H 4.919680 4.219047 2.770291 2.141252 3.453739 13 H 4.876847 4.661788 3.485639 2.136457 2.702421 14 H 4.046589 2.703985 2.138118 3.487667 4.664864 15 H 4.601704 3.453020 2.140974 2.771526 4.220684 16 H 3.440458 3.921564 3.499511 2.188535 1.090851 17 H 2.184718 3.395369 3.965367 3.472573 2.133747 18 H 1.089209 2.135220 3.472697 3.963581 3.392702 19 H 2.132438 1.090777 2.187194 3.497838 3.921746 6 7 8 9 10 6 C 0.000000 7 C 3.677569 0.000000 8 C 4.220668 2.942410 0.000000 9 O 3.050586 3.810006 4.387928 0.000000 10 O 4.608635 4.549660 3.491034 2.619901 0.000000 11 S 3.458422 4.209645 3.776854 1.410033 1.409610 12 H 4.603398 1.080333 2.700819 4.458775 4.648495 13 H 4.045368 1.080326 4.022618 4.154567 5.319549 14 H 4.880843 4.022490 1.080457 5.022302 3.637968 15 H 4.921263 2.700518 1.080663 4.861630 4.006874 16 H 2.130310 2.638991 4.659562 3.328172 5.298655 17 H 1.088330 4.574412 5.306807 3.562405 5.415780 18 H 2.183451 5.305524 4.573904 4.016589 4.649734 19 H 3.443591 4.656457 2.636627 4.262498 3.527418 11 12 13 14 15 11 S 0.000000 12 H 4.633365 0.000000 13 H 4.844758 1.801276 0.000000 14 H 4.149354 3.723246 5.102733 0.000000 15 H 4.408547 2.083259 3.723684 1.800988 0.000000 16 H 4.264984 3.719292 2.437613 5.615266 4.925269 17 H 4.141127 5.562186 4.764663 5.939473 6.003928 18 H 3.705759 6.003447 5.936188 4.766664 5.561336 19 H 3.362396 4.922013 5.611341 2.437507 3.717258 16 17 18 19 16 H 0.000000 17 H 2.492196 0.000000 18 H 4.304991 2.459676 0.000000 19 H 5.012155 4.308575 2.495843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2257731 0.9238209 0.8197776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8439246454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 0.000010 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959648512634E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566726 0.000157079 0.000395075 2 6 -0.000617395 0.000157234 0.000446978 3 6 -0.000497724 0.000136157 0.000345557 4 6 -0.000576666 0.000154720 0.000382340 5 6 -0.000986573 0.000223638 0.000711940 6 6 -0.000785302 0.000181914 0.000574381 7 6 -0.000111244 0.000087483 0.000081269 8 6 -0.000210668 0.000090195 0.000105353 9 8 0.002095043 -0.000371524 -0.001540808 10 8 0.000578976 -0.000298393 0.000075277 11 16 0.001957481 -0.000607969 -0.001787433 12 1 0.000027668 0.000012737 -0.000017809 13 1 -0.000011220 0.000006605 0.000007494 14 1 -0.000009928 0.000005946 0.000001479 15 1 -0.000004027 0.000005906 -0.000000479 16 1 -0.000111847 0.000017790 0.000096584 17 1 -0.000077770 0.000015727 0.000058757 18 1 -0.000040502 0.000011550 0.000026441 19 1 -0.000051575 0.000013205 0.000037604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095043 RMS 0.000582853 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003931275 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.01754 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119656 1.297002 1.671350 2 6 0 -0.057429 -0.038386 1.725588 3 6 0 -0.962288 -0.748483 0.803732 4 6 0 -1.629722 0.063197 -0.248737 5 6 0 -1.371332 1.514778 -0.243409 6 6 0 -0.558046 2.097442 0.659207 7 6 0 -2.430321 -0.476128 -1.182995 8 6 0 -1.161385 -2.070233 0.939745 9 8 0 1.184459 0.749770 -1.501507 10 8 0 1.950230 -1.582320 -0.582975 11 16 0 1.739763 -0.189015 -0.608533 12 1 0 -2.653435 -1.531285 -1.246025 13 1 0 -2.913639 0.103592 -1.955922 14 1 0 -0.674946 -2.670656 1.694898 15 1 0 -1.815637 -2.646723 0.301441 16 1 0 -1.865679 2.096673 -1.022478 17 1 0 -0.368385 3.169150 0.656535 18 1 0 0.769395 1.821456 2.370706 19 1 0 0.440855 -0.650300 2.478599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471310 1.474051 0.000000 4 C 2.875644 2.525942 1.487274 0.000000 5 C 2.436550 2.831185 2.527088 1.474409 0.000000 6 C 1.457538 2.439169 2.878122 2.472044 1.347459 7 C 4.218253 3.779165 2.485233 1.343380 2.442946 8 C 3.676219 2.442269 1.343563 2.486635 3.781037 9 O 3.391207 3.546493 3.488182 3.156015 2.949595 10 O 4.089435 3.426936 3.331817 3.954175 4.554129 11 S 3.167153 2.949696 3.099771 3.398013 3.565829 12 H 4.919382 4.218825 2.770246 2.141249 3.453625 13 H 4.876701 4.661718 3.485613 2.136483 2.702380 14 H 4.046512 2.703908 2.138105 3.487588 4.664746 15 H 4.601627 3.452958 2.140985 2.771449 4.220469 16 H 3.440601 3.921748 3.499439 2.188464 1.090838 17 H 2.184714 3.395269 3.965128 3.472382 2.133717 18 H 1.089179 2.135141 3.472567 3.963422 3.392692 19 H 2.132323 1.090757 2.187150 3.497817 3.921851 6 7 8 9 10 6 C 0.000000 7 C 3.677279 0.000000 8 C 4.220454 2.942344 0.000000 9 O 3.085648 3.830262 4.406258 0.000000 10 O 4.623322 4.557731 3.498412 2.620830 0.000000 11 S 3.480657 4.219246 3.788510 1.409639 1.409343 12 H 4.603066 1.080328 2.700790 4.471903 4.651449 13 H 4.045140 1.080319 4.022536 4.173542 5.327711 14 H 4.880684 4.022382 1.080457 5.037232 3.642078 15 H 4.921040 2.700531 1.080656 4.877229 4.012095 16 H 2.130251 2.638919 4.659341 3.368524 5.318770 17 H 1.088365 4.574222 5.306618 3.594700 5.430362 18 H 2.183459 5.305267 4.573927 4.039161 4.658787 19 H 3.443555 4.656313 2.636561 4.284202 3.538377 11 12 13 14 15 11 S 0.000000 12 H 4.637702 0.000000 13 H 4.853373 1.801244 0.000000 14 H 4.158745 3.723119 5.102616 0.000000 15 H 4.416928 2.083449 3.723645 1.800964 0.000000 16 H 4.288931 3.719222 2.437604 5.615105 4.924944 17 H 4.161966 5.561949 4.764546 5.939320 6.003750 18 H 3.722832 6.003114 5.935950 4.766751 5.561373 19 H 3.380877 4.921747 5.611235 2.437425 3.717187 16 17 18 19 16 H 0.000000 17 H 2.492224 0.000000 18 H 4.305003 2.459513 0.000000 19 H 5.012334 4.308478 2.495828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238756 0.9150276 0.8135892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3621183671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000477 0.000153 0.000326 Rot= 1.000000 -0.000055 0.000009 -0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990484854265E-02 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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552948 0.000148409 0.000387131 2 6 -0.000552175 0.000139608 0.000396289 3 6 -0.000447922 0.000122530 0.000308253 4 6 -0.000512929 0.000137990 0.000339300 5 6 -0.000871172 0.000193956 0.000626393 6 6 -0.000743042 0.000169790 0.000546213 7 6 -0.000128731 0.000086849 0.000090714 8 6 -0.000220709 0.000086487 0.000118393 9 8 0.001913266 -0.000356715 -0.001406165 10 8 0.000536694 -0.000264213 0.000048089 11 16 0.001850099 -0.000548155 -0.001655740 12 1 0.000020247 0.000012102 -0.000013141 13 1 -0.000012915 0.000006874 0.000008685 14 1 -0.000012522 0.000006010 0.000004310 15 1 -0.000007729 0.000005910 0.000002473 16 1 -0.000096576 0.000015368 0.000082060 17 1 -0.000075037 0.000014346 0.000056736 18 1 -0.000041871 0.000011443 0.000028293 19 1 -0.000044029 0.000011411 0.000031711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913266 RMS 0.000537380 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003709055 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.32267 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111792 1.298930 1.676956 2 6 0 -0.065075 -0.036371 1.731056 3 6 0 -0.968420 -0.746679 0.807970 4 6 0 -1.636570 0.065141 -0.243894 5 6 0 -1.383136 1.517483 -0.234753 6 6 0 -0.568547 2.099777 0.666793 7 6 0 -2.432412 -0.474918 -1.181793 8 6 0 -1.164642 -2.069098 0.941542 9 8 0 1.204195 0.746251 -1.516337 10 8 0 1.955920 -1.585319 -0.582556 11 16 0 1.749603 -0.191839 -0.617127 12 1 0 -2.651022 -1.530800 -1.248273 13 1 0 -2.916017 0.104872 -1.954478 14 1 0 -0.677262 -2.669757 1.695901 15 1 0 -1.817345 -2.645928 0.301974 16 1 0 -1.881813 2.100177 -1.010441 17 1 0 -0.381088 3.171908 0.666039 18 1 0 0.762087 1.823386 2.375749 19 1 0 0.433808 -0.648398 2.483548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471135 1.473993 0.000000 4 C 2.875529 2.525931 1.487244 0.000000 5 C 2.436639 2.831281 2.526993 1.474316 0.000000 6 C 1.457617 2.439111 2.877871 2.471794 1.347370 7 C 4.218051 3.779060 2.485213 1.343385 2.442852 8 C 3.676102 2.442204 1.343554 2.486555 3.780870 9 O 3.419930 3.573388 3.514471 3.186372 2.988568 10 O 4.101840 3.440415 3.344943 3.967958 4.571394 11 S 3.188672 2.971731 3.118717 3.416358 3.589157 12 H 4.919093 4.218630 2.770223 2.141243 3.453518 13 H 4.876548 4.661650 3.485599 2.136507 2.702341 14 H 4.046410 2.703836 2.138088 3.487512 4.664618 15 H 4.601526 3.452899 2.140993 2.771380 4.220261 16 H 3.440721 3.921884 3.499357 2.188403 1.090826 17 H 2.184704 3.395170 3.964900 3.472206 2.133694 18 H 1.089151 2.135069 3.472437 3.963270 3.392680 19 H 2.132222 1.090737 2.187113 3.497791 3.921924 6 7 8 9 10 6 C 0.000000 7 C 3.676998 0.000000 8 C 4.220229 2.942312 0.000000 9 O 3.121010 3.850725 4.424788 0.000000 10 O 4.638290 4.566129 3.506398 2.621689 0.000000 11 S 3.503395 4.229448 3.800838 1.409277 1.409094 12 H 4.602746 1.080322 2.700812 4.485479 4.655112 13 H 4.044913 1.080312 4.022487 4.192789 5.336168 14 H 4.880505 4.022311 1.080457 5.052471 3.647056 15 H 4.920803 2.700584 1.080649 4.893142 4.018061 16 H 2.130207 2.638871 4.659124 3.407711 5.337992 17 H 1.088397 4.574031 5.306412 3.627630 5.445347 18 H 2.183463 5.305010 4.573912 4.062513 4.668626 19 H 3.443513 4.656183 2.636516 4.305534 3.549033 11 12 13 14 15 11 S 0.000000 12 H 4.642916 0.000000 13 H 4.862567 1.801214 0.000000 14 H 4.168914 3.723052 5.102535 0.000000 15 H 4.426106 2.083697 3.723648 1.800941 0.000000 16 H 4.312217 3.719172 2.437627 5.614935 4.924642 17 H 4.183438 5.561714 4.764419 5.939140 6.003548 18 H 3.740805 6.002784 5.935706 4.766786 5.561365 19 H 3.399109 4.921514 5.611134 2.437367 3.717134 16 17 18 19 16 H 0.000000 17 H 2.492262 0.000000 18 H 4.305009 2.459364 0.000000 19 H 5.012457 4.308380 2.495817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2220456 0.9062275 0.8073588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8822238769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000498 0.000155 0.000343 Rot= 1.000000 -0.000052 0.000009 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101878992717E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535033 0.000138984 0.000377005 2 6 -0.000500324 0.000125211 0.000357236 3 6 -0.000406115 0.000110615 0.000277772 4 6 -0.000457529 0.000123340 0.000302414 5 6 -0.000768493 0.000168697 0.000551220 6 6 -0.000696315 0.000157051 0.000514154 7 6 -0.000139851 0.000084357 0.000096624 8 6 -0.000225218 0.000082010 0.000126192 9 8 0.001740980 -0.000340051 -0.001280907 10 8 0.000498525 -0.000233016 0.000023402 11 16 0.001749056 -0.000494475 -0.001536357 12 1 0.000014216 0.000011289 -0.000009308 13 1 -0.000013821 0.000006867 0.000009330 14 1 -0.000014424 0.000005910 0.000006428 15 1 -0.000010098 0.000005791 0.000004418 16 1 -0.000083291 0.000013362 0.000069560 17 1 -0.000071228 0.000012861 0.000053869 18 1 -0.000042419 0.000011116 0.000029446 19 1 -0.000038616 0.000010079 0.000027503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749056 RMS 0.000495578 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003521769 at pt 71 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 7.62781 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103528 1.300902 1.682877 2 6 0 -0.072673 -0.034398 1.736472 3 6 0 -0.974504 -0.744920 0.812155 4 6 0 -1.643248 0.067024 -0.239198 5 6 0 -1.394468 1.520058 -0.226458 6 6 0 -0.579220 2.102111 0.674533 7 6 0 -2.434795 -0.473644 -1.180382 8 6 0 -1.168218 -2.067914 0.943585 9 8 0 1.223718 0.742609 -1.531052 10 8 0 1.961686 -1.588237 -0.582375 11 16 0 1.759733 -0.194604 -0.625818 12 1 0 -2.649307 -1.530158 -1.250012 13 1 0 -2.918702 0.106234 -1.952803 14 1 0 -0.680096 -2.668762 1.697310 15 1 0 -1.819510 -2.645042 0.302861 16 1 0 -1.896878 2.103425 -0.999210 17 1 0 -0.394108 3.174679 0.675805 18 1 0 0.754067 1.825401 2.381368 19 1 0 0.426976 -0.646568 2.488310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470971 1.473941 0.000000 4 C 2.875422 2.525918 1.487217 0.000000 5 C 2.436716 2.831355 2.526898 1.474233 0.000000 6 C 1.457683 2.439052 2.877634 2.471566 1.347293 7 C 4.217860 3.778967 2.485205 1.343389 2.442764 8 C 3.675977 2.442145 1.343544 2.486481 3.780705 9 O 3.449038 3.600150 3.540557 3.216333 3.026763 10 O 4.114760 3.453995 3.358141 3.981609 4.588240 11 S 3.210861 2.993959 3.137939 3.434851 3.612276 12 H 4.918824 4.218462 2.770215 2.141235 3.453419 13 H 4.876400 4.661588 3.485593 2.136531 2.702306 14 H 4.046296 2.703770 2.138070 3.487441 4.664486 15 H 4.601412 3.452845 2.140999 2.771317 4.220059 16 H 3.440823 3.921985 3.499270 2.188350 1.090815 17 H 2.184691 3.395071 3.964683 3.472046 2.133675 18 H 1.089123 2.135004 3.472310 3.963127 3.392668 19 H 2.132131 1.090717 2.187080 3.497763 3.921976 6 7 8 9 10 6 C 0.000000 7 C 3.676735 0.000000 8 C 4.220001 2.942303 0.000000 9 O 3.156492 3.871300 4.443448 0.000000 10 O 4.653460 4.574820 3.514960 2.622485 0.000000 11 S 3.526544 4.240220 3.813819 1.408945 1.408860 12 H 4.602446 1.080317 2.700865 4.499419 4.659438 13 H 4.044700 1.080305 4.022459 4.212184 5.344856 14 H 4.880316 4.022266 1.080455 5.067966 3.652877 15 H 4.920561 2.700658 1.080641 4.909242 4.024664 16 H 2.130174 2.638837 4.658912 3.445693 5.356365 17 H 1.088425 4.573848 5.306197 3.660949 5.460600 18 H 2.183463 5.304763 4.573871 4.086569 4.679214 19 H 3.443466 4.656065 2.636484 4.326648 3.559661 11 12 13 14 15 11 S 0.000000 12 H 4.648973 0.000000 13 H 4.872283 1.801185 0.000000 14 H 4.179850 3.723025 5.102478 0.000000 15 H 4.435997 2.083973 3.723676 1.800920 0.000000 16 H 4.334877 3.719136 2.437670 5.614762 4.924359 17 H 4.205391 5.561491 4.764296 5.938945 6.003333 18 H 3.759648 6.002470 5.935470 4.766787 5.561326 19 H 3.417354 4.921311 5.611039 2.437327 3.717094 16 17 18 19 16 H 0.000000 17 H 2.492304 0.000000 18 H 4.305011 2.459228 0.000000 19 H 5.012540 4.308280 2.495807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202724 0.8974311 0.8010957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4044099540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 0.000010 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104477934855E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514281 0.000129187 0.000365340 2 6 -0.000459672 0.000113315 0.000327792 3 6 -0.000371160 0.000100106 0.000253104 4 6 -0.000409434 0.000110437 0.000270908 5 6 -0.000677146 0.000147142 0.000485238 6 6 -0.000646871 0.000144027 0.000479588 7 6 -0.000145708 0.000080674 0.000099762 8 6 -0.000225119 0.000077010 0.000129819 9 8 0.001579182 -0.000322132 -0.001165707 10 8 0.000463963 -0.000204608 0.000001163 11 16 0.001653656 -0.000446264 -0.001427860 12 1 0.000009371 0.000010387 -0.000006184 13 1 -0.000014074 0.000006678 0.000009539 14 1 -0.000015723 0.000005694 0.000007954 15 1 -0.000011372 0.000005569 0.000005554 16 1 -0.000071713 0.000011696 0.000058845 17 1 -0.000066639 0.000011388 0.000050390 18 1 -0.000042330 0.000010620 0.000030035 19 1 -0.000034929 0.000009074 0.000024719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653656 RMS 0.000457204 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003364829 at pt 71 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 7.93295 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094897 1.302907 1.689104 2 6 0 -0.080325 -0.032455 1.741931 3 6 0 -0.980586 -0.743199 0.816330 4 6 0 -1.649779 0.068851 -0.234620 5 6 0 -1.405331 1.522511 -0.218514 6 6 0 -0.589970 2.104427 0.682365 7 6 0 -2.437430 -0.472321 -1.178783 8 6 0 -1.172073 -2.066695 0.945839 9 8 0 1.242970 0.738858 -1.545633 10 8 0 1.967537 -1.591070 -0.582448 11 16 0 1.770154 -0.197304 -0.634622 12 1 0 -2.648231 -1.529384 -1.251274 13 1 0 -2.921612 0.107649 -1.950952 14 1 0 -0.683405 -2.667696 1.699084 15 1 0 -1.822014 -2.644097 0.304004 16 1 0 -1.910910 2.106437 -0.988757 17 1 0 -0.407264 3.177428 0.685705 18 1 0 0.745392 1.827483 2.387536 19 1 0 0.420147 -0.644778 2.493067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470819 1.473894 0.000000 4 C 2.875326 2.525906 1.487192 0.000000 5 C 2.436783 2.831414 2.526806 1.474158 0.000000 6 C 1.457738 2.438992 2.877412 2.471361 1.347227 7 C 4.217687 3.778888 2.485205 1.343393 2.442683 8 C 3.675850 2.442091 1.343533 2.486411 3.780546 9 O 3.478469 3.626860 3.566449 3.245868 3.064124 10 O 4.128175 3.467817 3.371482 3.995159 4.604680 11 S 3.233701 3.016530 3.157504 3.453517 3.635191 12 H 4.918582 4.218319 2.770219 2.141226 3.453326 13 H 4.876266 4.661537 3.485595 2.136553 2.702274 14 H 4.046176 2.703708 2.138051 3.487374 4.664353 15 H 4.601292 3.452794 2.141002 2.771257 4.219866 16 H 3.440910 3.922061 3.499181 2.188303 1.090805 17 H 2.184675 3.394974 3.964477 3.471901 2.133659 18 H 1.089097 2.134943 3.472189 3.962995 3.392655 19 H 2.132046 1.090695 2.187050 3.497733 3.922012 6 7 8 9 10 6 C 0.000000 7 C 3.676494 0.000000 8 C 4.219777 2.942308 0.000000 9 O 3.191931 3.891899 4.462174 0.000000 10 O 4.668757 4.583770 3.524065 2.623221 0.000000 11 S 3.550014 4.251530 3.827425 1.408639 1.408640 12 H 4.602171 1.080313 2.700935 4.513648 4.664380 13 H 4.044506 1.080297 4.022444 4.231602 5.353712 14 H 4.880123 4.022237 1.080452 5.083672 3.659509 15 H 4.920321 2.700742 1.080633 4.925410 4.031793 16 H 2.130149 2.638811 4.658709 3.482434 5.373919 17 H 1.088451 4.573681 5.305980 3.694424 5.475990 18 H 2.183460 5.304534 4.573815 4.111266 4.690517 19 H 3.443415 4.655960 2.636461 4.347710 3.570529 11 12 13 14 15 11 S 0.000000 12 H 4.655837 0.000000 13 H 4.882457 1.801156 0.000000 14 H 4.191536 3.723024 5.102438 0.000000 15 H 4.446513 2.084253 3.723714 1.800898 0.000000 16 H 4.356934 3.719107 2.437722 5.614589 4.924094 17 H 4.227674 5.561286 4.764184 5.938743 6.003113 18 H 3.779331 6.002181 5.935252 4.766766 5.561268 19 H 3.435868 4.921134 5.610954 2.437300 3.717063 16 17 18 19 16 H 0.000000 17 H 2.492348 0.000000 18 H 4.305010 2.459104 0.000000 19 H 5.012595 4.308181 2.495796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2185454 0.8886478 0.7948092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9287795894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 0.000011 -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) = -0.106865316669E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.43D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-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 -0.000491878 0.000119385 0.000352799 2 6 -0.000428142 0.000103290 0.000306058 3 6 -0.000341886 0.000090760 0.000233244 4 6 -0.000367592 0.000098996 0.000244013 5 6 -0.000595761 0.000128660 0.000427267 6 6 -0.000596319 0.000131043 0.000443857 7 6 -0.000147410 0.000076287 0.000100822 8 6 -0.000221392 0.000071667 0.000130266 9 8 0.001428694 -0.000303514 -0.001060895 10 8 0.000432577 -0.000178780 -0.000018653 11 16 0.001563229 -0.000402918 -0.001329108 12 1 0.000005502 0.000009450 -0.000003641 13 1 -0.000013822 0.000006380 0.000009424 14 1 -0.000016525 0.000005398 0.000009000 15 1 -0.000011781 0.000005279 0.000006068 16 1 -0.000061581 0.000010304 0.000049663 17 1 -0.000061548 0.000010017 0.000046527 18 1 -0.000041790 0.000010012 0.000030204 19 1 -0.000032576 0.000008283 0.000023085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563229 RMS 0.000422059 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003234185 at pt 71 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 8.23809 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085928 1.304933 1.695628 2 6 0 -0.088127 -0.030529 1.747524 3 6 0 -0.986707 -0.741508 0.820538 4 6 0 -1.656178 0.070628 -0.230136 5 6 0 -1.415721 1.524847 -0.210912 6 6 0 -0.600707 2.106707 0.690230 7 6 0 -2.440278 -0.470964 -1.177015 8 6 0 -1.176167 -2.065457 0.948274 9 8 0 1.261900 0.735013 -1.560072 10 8 0 1.973479 -1.593811 -0.582787 11 16 0 1.780863 -0.199936 -0.643551 12 1 0 -2.647745 -1.528502 -1.252087 13 1 0 -2.924672 0.109097 -1.948972 14 1 0 -0.687147 -2.666577 1.701190 15 1 0 -1.824743 -2.643121 0.305309 16 1 0 -1.923930 2.109231 -0.979061 17 1 0 -0.420387 3.180127 0.695619 18 1 0 0.736109 1.829617 2.394231 19 1 0 0.413119 -0.643001 2.497991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470677 1.473852 0.000000 4 C 2.875241 2.525896 1.487168 0.000000 5 C 2.436844 2.831461 2.526718 1.474091 0.000000 6 C 1.457784 2.438932 2.877204 2.471176 1.347169 7 C 4.217535 3.778826 2.485212 1.343397 2.442608 8 C 3.675724 2.442041 1.343523 2.486347 3.780395 9 O 3.508177 3.653604 3.592165 3.274953 3.100601 10 O 4.142069 3.482014 3.385032 4.008632 4.620714 11 S 3.257175 3.039582 3.177467 3.472372 3.657896 12 H 4.918368 4.218202 2.770231 2.141216 3.453240 13 H 4.876150 4.661497 3.485601 2.136575 2.702246 14 H 4.046056 2.703650 2.138031 3.487310 4.664225 15 H 4.601172 3.452746 2.141004 2.771200 4.219685 16 H 3.440986 3.922118 3.499093 2.188261 1.090795 17 H 2.184657 3.394880 3.964283 3.471770 2.133644 18 H 1.089071 2.134886 3.472073 3.962876 3.392643 19 H 2.131967 1.090674 2.187022 3.497703 3.922037 6 7 8 9 10 6 C 0.000000 7 C 3.676277 0.000000 8 C 4.219561 2.942319 0.000000 9 O 3.227183 3.912446 4.480916 0.000000 10 O 4.684105 4.592945 3.533677 2.623900 0.000000 11 S 3.573716 4.263340 3.841628 1.408355 1.408431 12 H 4.601924 1.080308 2.701009 4.528099 4.669898 13 H 4.044335 1.080289 4.022436 4.250929 5.362671 14 H 4.879934 4.022220 1.080448 5.099552 3.666922 15 H 4.920091 2.700822 1.080625 4.941539 4.039339 16 H 2.130131 2.638789 4.658519 3.517892 5.390673 17 H 1.088473 4.573530 5.305769 3.727844 5.491393 18 H 2.183455 5.304329 4.573751 4.136560 4.702508 19 H 3.443361 4.655871 2.636443 4.368893 3.581893 11 12 13 14 15 11 S 0.000000 12 H 4.663472 0.000000 13 H 4.893024 1.801129 0.000000 14 H 4.203951 3.723037 5.102408 0.000000 15 H 4.457565 2.084512 3.723752 1.800877 0.000000 16 H 4.378392 3.719080 2.437775 5.614421 4.923850 17 H 4.250142 5.561103 4.764087 5.938542 6.002897 18 H 3.799831 6.001922 5.935058 4.766731 5.561200 19 H 3.454897 4.920984 5.610880 2.437281 3.717036 16 17 18 19 16 H 0.000000 17 H 2.492391 0.000000 18 H 4.305008 2.458992 0.000000 19 H 5.012631 4.308083 2.495782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2168536 0.8798866 0.7885085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4554171804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000543 0.000156 0.000381 Rot= 1.000000 -0.000044 0.000013 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109059924966E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468875 0.000109875 0.000339989 2 6 -0.000403808 0.000094633 0.000290308 3 6 -0.000317192 0.000082378 0.000217253 4 6 -0.000330965 0.000088768 0.000220979 5 6 -0.000523054 0.000112724 0.000376213 6 6 -0.000546024 0.000118387 0.000408135 7 6 -0.000146015 0.000071547 0.000100419 8 6 -0.000214961 0.000066162 0.000128400 9 8 0.001290080 -0.000284686 -0.000966459 10 8 0.000404008 -0.000155337 -0.000036053 11 16 0.001477142 -0.000363876 -0.001239195 12 1 0.000002408 0.000008513 -0.000001561 13 1 -0.000013202 0.000006020 0.000009081 14 1 -0.000016958 0.000005052 0.000009689 15 1 -0.000011526 0.000004943 0.000006121 16 1 -0.000052671 0.000009127 0.000041777 17 1 -0.000056210 0.000008801 0.000042492 18 1 -0.000040959 0.000009342 0.000030077 19 1 -0.000031219 0.000007627 0.000022335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477142 RMS 0.000389953 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003128757 at pt 71 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 8.54323 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076642 1.306968 1.702449 2 6 0 -0.096167 -0.028613 1.753332 3 6 0 -0.992902 -0.739844 0.824816 4 6 0 -1.662456 0.072356 -0.225724 5 6 0 -1.425626 1.527069 -0.203652 6 6 0 -0.611351 2.108937 0.698077 7 6 0 -2.443304 -0.469584 -1.175093 8 6 0 -1.180462 -2.064216 0.950864 9 8 0 1.280468 0.731087 -1.574371 10 8 0 1.979519 -1.596451 -0.583401 11 16 0 1.791849 -0.202495 -0.652613 12 1 0 -2.647809 -1.527529 -1.252470 13 1 0 -2.927810 0.110559 -1.946905 14 1 0 -0.691285 -2.665426 1.703599 15 1 0 -1.827592 -2.642143 0.306693 16 1 0 -1.935940 2.111820 -0.970111 17 1 0 -0.433327 3.182749 0.705442 18 1 0 0.726252 1.831787 2.401444 19 1 0 0.405711 -0.641213 2.503239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470547 1.473813 0.000000 4 C 2.875166 2.525890 1.487147 0.000000 5 C 2.436898 2.831500 2.526636 1.474030 0.000000 6 C 1.457824 2.438872 2.877012 2.471011 1.347119 7 C 4.217406 3.778780 2.485225 1.343400 2.442538 8 C 3.675605 2.441993 1.343513 2.486286 3.780256 9 O 3.538133 3.680473 3.617727 3.303570 3.136144 10 O 4.156429 3.496700 3.398844 4.022043 4.636334 11 S 3.281270 3.063235 3.197871 3.491418 3.680367 12 H 4.918186 4.218112 2.770249 2.141205 3.453160 13 H 4.876055 4.661472 3.485612 2.136596 2.702219 14 H 4.045940 2.703594 2.138012 3.487249 4.664104 15 H 4.601057 3.452700 2.141005 2.771145 4.219521 16 H 3.441054 3.922163 3.499010 2.188223 1.090786 17 H 2.184638 3.394789 3.964102 3.471652 2.133631 18 H 1.089046 2.134832 3.471963 3.962768 3.392632 19 H 2.131892 1.090651 2.186995 3.497675 3.922053 6 7 8 9 10 6 C 0.000000 7 C 3.676084 0.000000 8 C 4.219360 2.942331 0.000000 9 O 3.262127 3.932875 4.499634 0.000000 10 O 4.699436 4.602313 3.543763 2.624525 0.000000 11 S 3.597562 4.275610 3.856394 1.408093 1.408235 12 H 4.601704 1.080304 2.701077 4.542722 4.675956 13 H 4.044185 1.080280 4.022429 4.270062 5.371676 14 H 4.879755 4.022208 1.080443 5.115584 3.675088 15 H 4.919877 2.700890 1.080617 4.957532 4.047201 16 H 2.130117 2.638765 4.658344 3.552018 5.406629 17 H 1.088493 4.573396 5.305571 3.761022 5.506696 18 H 2.183449 5.304150 4.573683 4.162428 4.715167 19 H 3.443305 4.655799 2.636427 4.390366 3.593981 11 12 13 14 15 11 S 0.000000 12 H 4.671842 0.000000 13 H 4.903914 1.801103 0.000000 14 H 4.217075 3.723054 5.102383 0.000000 15 H 4.469061 2.084732 3.723782 1.800856 0.000000 16 H 4.399235 3.719051 2.437822 5.614264 4.923630 17 H 4.272657 5.560940 4.764004 5.938350 6.002694 18 H 3.821134 6.001697 5.934891 4.766688 5.561128 19 H 3.474659 4.920862 5.610820 2.437265 3.717012 16 17 18 19 16 H 0.000000 17 H 2.492431 0.000000 18 H 4.305005 2.458891 0.000000 19 H 5.012652 4.307986 2.495764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151863 0.8711574 0.7822038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9844315590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000553 0.000154 0.000391 Rot= 1.000000 -0.000041 0.000016 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111079487559E-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.10D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 -0.000446124 0.000100876 0.000327431 2 6 -0.000384956 0.000086964 0.000279008 3 6 -0.000296074 0.000074801 0.000204276 4 6 -0.000298649 0.000079574 0.000201155 5 6 -0.000457887 0.000098894 0.000331111 6 6 -0.000497096 0.000106272 0.000373381 7 6 -0.000142445 0.000066689 0.000099043 8 6 -0.000206670 0.000060644 0.000124959 9 8 0.001163614 -0.000266067 -0.000882114 10 8 0.000377952 -0.000134078 -0.000051093 11 16 0.001394800 -0.000328650 -0.001157275 12 1 -0.000000072 0.000007598 0.000000149 13 1 -0.000012338 0.000005632 0.000008603 14 1 -0.000017103 0.000004679 0.000010096 15 1 -0.000010799 0.000004598 0.000005876 16 1 -0.000044777 0.000008119 0.000034980 17 1 -0.000050818 0.000007753 0.000038444 18 1 -0.000039974 0.000008649 0.000029754 19 1 -0.000030586 0.000007053 0.000022215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394800 RMS 0.000360698 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003052476 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 8.84837 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067054 1.309004 1.709569 2 6 0 -0.104518 -0.026701 1.759428 3 6 0 -0.999197 -0.738206 0.829197 4 6 0 -1.668617 0.074037 -0.221368 5 6 0 -1.435025 1.529177 -0.196735 6 6 0 -0.621829 2.111103 0.705864 7 6 0 -2.446477 -0.468192 -1.173027 8 6 0 -1.184922 -2.062984 0.953585 9 8 0 1.298642 0.727096 -1.588539 10 8 0 1.985657 -1.598984 -0.584296 11 16 0 1.803092 -0.204975 -0.661815 12 1 0 -2.648392 -1.526479 -1.252434 13 1 0 -2.930963 0.112021 -1.944786 14 1 0 -0.695787 -2.664258 1.706287 15 1 0 -1.830466 -2.641186 0.308083 16 1 0 -1.946926 2.114211 -0.961907 17 1 0 -0.445950 3.185272 0.715083 18 1 0 0.715839 1.833979 2.409175 19 1 0 0.397766 -0.639398 2.508950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470429 1.473777 0.000000 4 C 2.875103 2.525887 1.487128 0.000000 5 C 2.436948 2.831532 2.526561 1.473976 0.000000 6 C 1.457858 2.438814 2.876836 2.470863 1.347075 7 C 4.217301 3.778753 2.485242 1.343404 2.442471 8 C 3.675495 2.441947 1.343504 2.486229 3.780133 9 O 3.568325 3.707553 3.643161 3.331706 3.170708 10 O 4.171241 3.511972 3.412954 4.035397 4.651522 11 S 3.305967 3.087584 3.218738 3.510641 3.702564 12 H 4.918036 4.218049 2.770272 2.141193 3.453085 13 H 4.875981 4.661463 3.485626 2.136617 2.702193 14 H 4.045831 2.703540 2.137994 3.487192 4.663996 15 H 4.600951 3.452656 2.141005 2.771092 4.219377 16 H 3.441113 3.922197 3.498933 2.188188 1.090778 17 H 2.184619 3.394702 3.963936 3.471547 2.133619 18 H 1.089022 2.134780 3.471860 3.962674 3.392622 19 H 2.131819 1.090629 2.186970 3.497651 3.922062 6 7 8 9 10 6 C 0.000000 7 C 3.675913 0.000000 8 C 4.219176 2.942339 0.000000 9 O 3.296660 3.953135 4.518300 0.000000 10 O 4.714684 4.611844 3.554286 2.625098 0.000000 11 S 3.621464 4.288293 3.871685 1.407850 1.408049 12 H 4.601510 1.080300 2.701130 4.557482 4.682529 13 H 4.044054 1.080272 4.022420 4.288914 5.380671 14 H 4.879589 4.022197 1.080437 5.131755 3.683982 15 H 4.919684 2.700937 1.080610 4.973311 4.055284 16 H 2.130106 2.638737 4.658189 3.584755 5.421772 17 H 1.088511 4.573277 5.305389 3.793798 5.521793 18 H 2.183443 5.303999 4.573615 4.188863 4.728482 19 H 3.443247 4.655747 2.636411 4.412290 3.606990 11 12 13 14 15 11 S 0.000000 12 H 4.680910 0.000000 13 H 4.915056 1.801078 0.000000 14 H 4.230884 3.723068 5.102359 0.000000 15 H 4.480912 2.084895 3.723797 1.800834 0.000000 16 H 4.419424 3.719017 2.437857 5.614123 4.923438 17 H 4.295091 5.560798 4.763933 5.938173 6.002512 18 H 3.843232 6.001509 5.934752 4.766642 5.561057 19 H 3.495342 4.920773 5.610778 2.437249 3.716987 16 17 18 19 16 H 0.000000 17 H 2.492467 0.000000 18 H 4.305002 2.458800 0.000000 19 H 5.012663 4.307890 2.495740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2135337 0.8624708 0.7759059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5159868801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000560 0.000152 0.000400 Rot= 1.000000 -0.000038 0.000019 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112940684182E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424205 0.000092503 0.000315433 2 6 -0.000370155 0.000080034 0.000270892 3 6 -0.000277683 0.000067909 0.000193591 4 6 -0.000269869 0.000071272 0.000183961 5 6 -0.000399266 0.000086818 0.000291127 6 6 -0.000450362 0.000094832 0.000340314 7 6 -0.000137466 0.000061874 0.000097083 8 6 -0.000197195 0.000055238 0.000120520 9 8 0.001049263 -0.000247996 -0.000807309 10 8 0.000354160 -0.000114841 -0.000063850 11 16 0.001315658 -0.000296777 -0.001082589 12 1 -0.000002079 0.000006722 0.000001571 13 1 -0.000011330 0.000005231 0.000008058 14 1 -0.000017051 0.000004296 0.000010298 15 1 -0.000009742 0.000004273 0.000005456 16 1 -0.000037732 0.000007238 0.000029109 17 1 -0.000045545 0.000006872 0.000034526 18 1 -0.000038951 0.000007960 0.000029314 19 1 -0.000030450 0.000006540 0.000022494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315658 RMS 0.000334087 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003011762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 9.15351 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057175 1.311031 1.716995 2 6 0 -0.113240 -0.024790 1.765871 3 6 0 -1.005608 -0.736596 0.833704 4 6 0 -1.674656 0.075669 -0.217057 5 6 0 -1.443892 1.531171 -0.190168 6 6 0 -0.632076 2.113194 0.713553 7 6 0 -2.449770 -0.466797 -1.170824 8 6 0 -1.189516 -2.061775 0.956418 9 8 0 1.316404 0.723052 -1.602591 10 8 0 1.991894 -1.601398 -0.585473 11 16 0 1.814563 -0.207369 -0.671158 12 1 0 -2.649473 -1.525367 -1.251985 13 1 0 -2.934079 0.113472 -1.942641 14 1 0 -0.700624 -2.663088 1.709236 15 1 0 -1.833282 -2.640271 0.309419 16 1 0 -1.956857 2.116411 -0.954457 17 1 0 -0.458142 3.187679 0.724467 18 1 0 0.704880 1.836182 2.417432 19 1 0 0.389155 -0.637544 2.515239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470321 1.473744 0.000000 4 C 2.875050 2.525888 1.487110 0.000000 5 C 2.436993 2.831560 2.526494 1.473927 0.000000 6 C 1.457886 2.438758 2.876676 2.470732 1.347036 7 C 4.217220 3.778746 2.485263 1.343408 2.442407 8 C 3.675395 2.441903 1.343496 2.486176 3.780030 9 O 3.598754 3.734928 3.668494 3.359352 3.204251 10 O 4.186495 3.527904 3.427385 4.048688 4.666249 11 S 3.331250 3.112695 3.240070 3.530009 3.724432 12 H 4.917920 4.218016 2.770298 2.141182 3.453014 13 H 4.875929 4.661471 3.485643 2.136637 2.702164 14 H 4.045731 2.703487 2.137977 3.487138 4.663903 15 H 4.600857 3.452613 2.141004 2.771041 4.219258 16 H 3.441166 3.922225 3.498863 2.188156 1.090770 17 H 2.184599 3.394619 3.963784 3.471453 2.133607 18 H 1.088998 2.134730 3.471765 3.962591 3.392614 19 H 2.131747 1.090606 2.186946 3.497632 3.922067 6 7 8 9 10 6 C 0.000000 7 C 3.675764 0.000000 8 C 4.219015 2.942339 0.000000 9 O 3.330704 3.973188 4.536895 0.000000 10 O 4.729787 4.621508 3.565213 2.625621 0.000000 11 S 3.645337 4.301337 3.887456 1.407626 1.407873 12 H 4.601343 1.080296 2.701158 4.572361 4.689596 13 H 4.043943 1.080263 4.022405 4.307415 5.389610 14 H 4.879443 4.022183 1.080429 5.148062 3.693579 15 H 4.919518 2.700957 1.080603 4.988812 4.063504 16 H 2.130097 2.638701 4.658057 3.616043 5.436074 17 H 1.088527 4.573173 5.305231 3.826042 5.536595 18 H 2.183436 5.303877 4.573551 4.215876 4.742448 19 H 3.443189 4.655718 2.636391 4.434810 3.621078 11 12 13 14 15 11 S 0.000000 12 H 4.690639 0.000000 13 H 4.926379 1.801054 0.000000 14 H 4.245350 3.723070 5.102334 0.000000 15 H 4.493030 2.084985 3.723792 1.800812 0.000000 16 H 4.438899 3.718976 2.437875 5.614000 4.923279 17 H 4.317327 5.560674 4.763873 5.938017 6.002356 18 H 3.866121 6.001360 5.934643 4.766594 5.560991 19 H 3.517096 4.920718 5.610758 2.437230 3.716959 16 17 18 19 16 H 0.000000 17 H 2.492499 0.000000 18 H 4.304999 2.458718 0.000000 19 H 5.012667 4.307796 2.495710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118868 0.8538389 0.7696262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0503176803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 0.000023 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114659062398E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403507 0.000084816 0.000304166 2 6 -0.000358214 0.000073670 0.000264892 3 6 -0.000261344 0.000061609 0.000184618 4 6 -0.000243991 0.000063757 0.000168917 5 6 -0.000346387 0.000076226 0.000255602 6 6 -0.000406377 0.000084141 0.000309410 7 6 -0.000131661 0.000057206 0.000094802 8 6 -0.000187058 0.000050043 0.000115511 9 8 0.000946728 -0.000230753 -0.000741321 10 8 0.000332429 -0.000097467 -0.000074450 11 16 0.001239195 -0.000267839 -0.001014349 12 1 -0.000003728 0.000005900 0.000002767 13 1 -0.000010250 0.000004828 0.000007497 14 1 -0.000016870 0.000003920 0.000010348 15 1 -0.000008460 0.000003996 0.000004959 16 1 -0.000031398 0.000006438 0.000024037 17 1 -0.000040504 0.000006126 0.000030827 18 1 -0.000037960 0.000007293 0.000028793 19 1 -0.000030643 0.000006089 0.000022974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239195 RMS 0.000309895 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003016601 at pt 95 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 = 0.30514 NET REACTION COORDINATE UP TO THIS POINT = 9.45864 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047012 1.313041 1.724735 2 6 0 -0.122379 -0.022880 1.772708 3 6 0 -1.012145 -0.735014 0.838355 4 6 0 -1.680565 0.077250 -0.212784 5 6 0 -1.452194 1.533048 -0.183960 6 6 0 -0.642040 2.115200 0.721116 7 6 0 -2.453161 -0.465405 -1.168490 8 6 0 -1.194211 -2.060598 0.959348 9 8 0 1.333744 0.718969 -1.616547 10 8 0 1.998229 -1.603685 -0.586930 11 16 0 1.826222 -0.209672 -0.680640 12 1 0 -2.651039 -1.524200 -1.251123 13 1 0 -2.937116 0.114901 -1.940488 14 1 0 -0.705770 -2.661929 1.712431 15 1 0 -1.835968 -2.639414 0.310651 16 1 0 -1.965696 2.118422 -0.947777 17 1 0 -0.469810 3.189957 0.733538 18 1 0 0.693375 1.838389 2.426227 19 1 0 0.379773 -0.635644 2.522198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470224 1.473714 0.000000 4 C 2.875009 2.525895 1.487095 0.000000 5 C 2.437035 2.831584 2.526436 1.473883 0.000000 6 C 1.457910 2.438705 2.876533 2.470616 1.347002 7 C 4.217165 3.778759 2.485286 1.343412 2.442345 8 C 3.675308 2.441859 1.343488 2.486127 3.779947 9 O 3.629430 3.762669 3.693752 3.386504 3.236739 10 O 4.202182 3.544547 3.442147 4.061902 4.680481 11 S 3.357092 3.138606 3.261848 3.549474 3.745902 12 H 4.917839 4.218014 2.770327 2.141171 3.452945 13 H 4.875901 4.661497 3.485662 2.136656 2.702133 14 H 4.045641 2.703435 2.137961 3.487087 4.663827 15 H 4.600776 3.452572 2.141004 2.770992 4.219166 16 H 3.441214 3.922249 3.498804 2.188127 1.090763 17 H 2.184580 3.394540 3.963649 3.471369 2.133596 18 H 1.088976 2.134681 3.471676 3.962522 3.392607 19 H 2.131677 1.090583 2.186924 3.497618 3.922068 6 7 8 9 10 6 C 0.000000 7 C 3.675636 0.000000 8 C 4.218879 2.942327 0.000000 9 O 3.364201 3.993012 4.555412 0.000000 10 O 4.744693 4.631282 3.576509 2.626095 0.000000 11 S 3.669096 4.314686 3.903652 1.407420 1.407707 12 H 4.601200 1.080292 2.701158 4.587356 4.697145 13 H 4.043848 1.080254 4.022382 4.325514 5.398452 14 H 4.879317 4.022164 1.080421 5.164512 3.703856 15 H 4.919381 2.700945 1.080596 5.003988 4.071788 16 H 2.130090 2.638655 4.657953 3.645823 5.449495 17 H 1.088540 4.573081 5.305099 3.857653 5.551024 18 H 2.183429 5.303786 4.573490 4.243488 4.757061 19 H 3.443129 4.655714 2.636365 4.458054 3.636369 11 12 13 14 15 11 S 0.000000 12 H 4.700990 0.000000 13 H 4.937808 1.801032 0.000000 14 H 4.260438 3.723057 5.102304 0.000000 15 H 4.505323 2.084990 3.723762 1.800789 0.000000 16 H 4.457581 3.718926 2.437873 5.613901 4.923157 17 H 4.339256 5.560568 4.763820 5.937886 6.002232 18 H 3.889796 6.001251 5.934566 4.766547 5.560931 19 H 3.540033 4.920702 5.610760 2.437203 3.716927 16 17 18 19 16 H 0.000000 17 H 2.492526 0.000000 18 H 4.304996 2.458645 0.000000 19 H 5.012667 4.307704 2.495675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2102381 0.8452745 0.7633769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5877258487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000567 0.000144 0.000417 Rot= 1.000000 -0.000033 0.000026 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116248908676E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.06D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384209 0.000077835 0.000293633 2 6 -0.000348184 0.000067764 0.000260165 3 6 -0.000246521 0.000055832 0.000176882 4 6 -0.000220538 0.000056963 0.000155646 5 6 -0.000298607 0.000066899 0.000224003 6 6 -0.000365445 0.000074198 0.000280928 7 6 -0.000125449 0.000052740 0.000092369 8 6 -0.000176636 0.000045137 0.000110224 9 8 0.000855462 -0.000214527 -0.000683303 10 8 0.000312586 -0.000081837 -0.000083054 11 16 0.001164944 -0.000241454 -0.000951752 12 1 -0.000005086 0.000005149 0.000003774 13 1 -0.000009159 0.000004426 0.000006961 14 1 -0.000016602 0.000003562 0.000010280 15 1 -0.000007040 0.000003786 0.000004472 16 1 -0.000025664 0.000005683 0.000019673 17 1 -0.000035767 0.000005483 0.000027409 18 1 -0.000037049 0.000006655 0.000028203 19 1 -0.000031038 0.000005705 0.000023487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164944 RMS 0.000287878 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003073200 at pt 95 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.76378 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036569 1.315027 1.732794 2 6 0 -0.131963 -0.020972 1.779971 3 6 0 -1.018806 -0.733464 0.843160 4 6 0 -1.686330 0.078777 -0.208546 5 6 0 -1.459902 1.534806 -0.178121 6 6 0 -0.651675 2.117113 0.728533 7 6 0 -2.456631 -0.464024 -1.166027 8 6 0 -1.198980 -2.059463 0.962359 9 8 0 1.350665 0.714860 -1.630431 10 8 0 2.004660 -1.605835 -0.588660 11 16 0 1.838022 -0.211879 -0.690251 12 1 0 -2.653080 -1.522988 -1.249847 13 1 0 -2.940038 0.116302 -1.938341 14 1 0 -0.711201 -2.660791 1.715861 15 1 0 -1.838464 -2.638629 0.311743 16 1 0 -1.973403 2.120245 -0.941881 17 1 0 -0.480880 3.192096 0.742254 18 1 0 0.681323 1.840590 2.435573 19 1 0 0.369547 -0.633694 2.529891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470138 1.473687 0.000000 4 C 2.874978 2.525907 1.487081 0.000000 5 C 2.437073 2.831606 2.526387 1.473844 0.000000 6 C 1.457931 2.438653 2.876407 2.470515 1.346972 7 C 4.217136 3.778794 2.485311 1.343416 2.442284 8 C 3.675233 2.441815 1.343482 2.486081 3.779887 9 O 3.660373 3.790841 3.718963 3.413166 3.268150 10 O 4.218290 3.561933 3.457237 4.075023 4.694183 11 S 3.383463 3.165326 3.284032 3.568974 3.766894 12 H 4.917793 4.218042 2.770357 2.141160 3.452879 13 H 4.875896 4.661542 3.485682 2.136675 2.702097 14 H 4.045563 2.703382 2.137947 3.487040 4.663770 15 H 4.600710 3.452531 2.141004 2.770946 4.219104 16 H 3.441257 3.922268 3.498755 2.188100 1.090757 17 H 2.184562 3.394467 3.963530 3.471294 2.133584 18 H 1.088954 2.134633 3.471595 3.962465 3.392601 19 H 2.131608 1.090560 2.186903 3.497611 3.922067 6 7 8 9 10 6 C 0.000000 7 C 3.675527 0.000000 8 C 4.218769 2.942302 0.000000 9 O 3.397115 4.012598 4.573852 0.000000 10 O 4.759354 4.641142 3.588140 2.626523 0.000000 11 S 3.692661 4.328277 3.920213 1.407231 1.407552 12 H 4.601081 1.080288 2.701124 4.602476 4.705165 13 H 4.043769 1.080245 4.022350 4.343180 5.407165 14 H 4.879214 4.022138 1.080411 5.181118 3.714789 15 H 4.919276 2.700897 1.080590 5.018812 4.080072 16 H 2.130084 2.638598 4.657877 3.674049 5.461998 17 H 1.088553 4.573001 5.304997 3.888559 5.565015 18 H 2.183422 5.303727 4.573435 4.271729 4.772321 19 H 3.443069 4.655737 2.636333 4.482128 3.652946 11 12 13 14 15 11 S 0.000000 12 H 4.711916 0.000000 13 H 4.949271 1.801011 0.000000 14 H 4.276106 3.723025 5.102269 0.000000 15 H 4.517705 2.084903 3.723707 1.800767 0.000000 16 H 4.475386 3.718864 2.437848 5.613827 4.923075 17 H 4.360783 5.560480 4.763775 5.937781 6.002144 18 H 3.914250 6.001185 5.934521 4.766502 5.560880 19 H 3.564220 4.920726 5.610788 2.437168 3.716889 16 17 18 19 16 H 0.000000 17 H 2.492548 0.000000 18 H 4.304993 2.458580 0.000000 19 H 5.012664 4.307615 2.495632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085824 0.8367912 0.7571700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1285660231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 0.000030 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117723122187E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-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 -0.000366292 0.000071527 0.000283707 2 6 -0.000339320 0.000062267 0.000256045 3 6 -0.000232809 0.000050518 0.000170013 4 6 -0.000199166 0.000050836 0.000143838 5 6 -0.000255405 0.000058668 0.000195897 6 6 -0.000327697 0.000064983 0.000254964 7 6 -0.000119091 0.000048513 0.000089863 8 6 -0.000166173 0.000040569 0.000104857 9 8 0.000774739 -0.000199460 -0.000632326 10 8 0.000294490 -0.000067830 -0.000089844 11 16 0.001092461 -0.000217278 -0.000893989 12 1 -0.000006210 0.000004487 0.000004630 13 1 -0.000008094 0.000004025 0.000006474 14 1 -0.000016283 0.000003227 0.000010115 15 1 -0.000005537 0.000003661 0.000004042 16 1 -0.000020445 0.000004935 0.000015960 17 1 -0.000031377 0.000004901 0.000024303 18 1 -0.000036243 0.000006050 0.000027542 19 1 -0.000031548 0.000005401 0.000023908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092461 RMS 0.000267780 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 55 Maximum DWI gradient std dev = 0.003188990 at pt 143 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.06891 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025854 1.316985 1.741178 2 6 0 -0.142011 -0.019068 1.787681 3 6 0 -1.025586 -0.731951 0.848122 4 6 0 -1.691938 0.080248 -0.204342 5 6 0 -1.466986 1.536443 -0.172658 6 6 0 -0.660945 2.118927 0.735789 7 6 0 -2.460162 -0.462658 -1.163439 8 6 0 -1.203797 -2.058377 0.965442 9 8 0 1.367184 0.710736 -1.644271 10 8 0 2.011186 -1.607838 -0.590655 11 16 0 1.849907 -0.213985 -0.699980 12 1 0 -2.655587 -1.521737 -1.248157 13 1 0 -2.942821 0.117670 -1.936207 14 1 0 -0.716895 -2.659682 1.719515 15 1 0 -1.840720 -2.637926 0.312667 16 1 0 -1.979939 2.121882 -0.936778 17 1 0 -0.491299 3.194089 0.750586 18 1 0 0.668719 1.842781 2.445479 19 1 0 0.358429 -0.631695 2.538362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347359 0.000000 3 C 2.470063 1.473661 0.000000 4 C 2.874957 2.525924 1.487068 0.000000 5 C 2.437109 2.831625 2.526348 1.473809 0.000000 6 C 1.457948 2.438605 2.876297 2.470426 1.346946 7 C 4.217132 3.778850 2.485338 1.343421 2.442223 8 C 3.675170 2.441772 1.343477 2.486039 3.779850 9 O 3.691608 3.819499 3.744157 3.439351 3.298478 10 O 4.234806 3.580074 3.472642 4.088031 4.707325 11 S 3.410321 3.192833 3.306564 3.588438 3.787326 12 H 4.917783 4.218102 2.770388 2.141150 3.452815 13 H 4.875915 4.661606 3.485704 2.136694 2.702057 14 H 4.045494 2.703328 2.137934 3.486997 4.663734 15 H 4.600659 3.452492 2.141004 2.770903 4.219073 16 H 3.441296 3.922285 3.498717 2.188076 1.090752 17 H 2.184545 3.394399 3.963428 3.471229 2.133573 18 H 1.088934 2.134587 3.471521 3.962421 3.392597 19 H 2.131539 1.090538 2.186883 3.497612 3.922064 6 7 8 9 10 6 C 0.000000 7 C 3.675436 0.000000 8 C 4.218685 2.942262 0.000000 9 O 3.429431 4.031951 4.592225 0.000000 10 O 4.773733 4.651073 3.600075 2.626905 0.000000 11 S 3.715950 4.342042 3.937069 1.407059 1.407406 12 H 4.600986 1.080285 2.701054 4.617740 4.713649 13 H 4.043705 1.080236 4.022306 4.360400 5.415724 14 H 4.879134 4.022103 1.080401 5.197899 3.726350 15 H 4.919203 2.700813 1.080585 5.033268 4.088307 16 H 2.130078 2.638528 4.657832 3.700691 5.473545 17 H 1.088564 4.572933 5.304924 3.918717 5.578518 18 H 2.183416 5.303700 4.573386 4.300632 4.788225 19 H 3.443010 4.655787 2.636295 4.507119 3.670860 11 12 13 14 15 11 S 0.000000 12 H 4.723366 0.000000 13 H 4.960694 1.800991 0.000000 14 H 4.292302 3.722972 5.102227 0.000000 15 H 4.530085 2.084720 3.723623 1.800743 0.000000 16 H 4.492223 3.718791 2.437799 5.613780 4.923034 17 H 4.381821 5.560407 4.763735 5.937706 6.002092 18 H 3.939467 6.001161 5.934509 4.766458 5.560837 19 H 3.589686 4.920791 5.610843 2.437122 3.716845 16 17 18 19 16 H 0.000000 17 H 2.492565 0.000000 18 H 4.304992 2.458523 0.000000 19 H 5.012659 4.307528 2.495583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2069162 0.8284023 0.7510171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6732201498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 0.000035 -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) = -0.119093126219E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.92D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349653 0.000065869 0.000274196 2 6 -0.000331055 0.000057113 0.000252009 3 6 -0.000219906 0.000045648 0.000163740 4 6 -0.000179587 0.000045325 0.000133240 5 6 -0.000216393 0.000051392 0.000170949 6 6 -0.000293095 0.000056437 0.000231469 7 6 -0.000112773 0.000044546 0.000087342 8 6 -0.000155815 0.000036360 0.000099506 9 8 0.000703683 -0.000185615 -0.000587481 10 8 0.000278005 -0.000055369 -0.000095017 11 16 0.001021389 -0.000194998 -0.000840225 12 1 -0.000007131 0.000003934 0.000005345 13 1 -0.000007072 0.000003624 0.000006044 14 1 -0.000015927 0.000002926 0.000009869 15 1 -0.000003999 0.000003624 0.000003710 16 1 -0.000015679 0.000004165 0.000012853 17 1 -0.000027347 0.000004351 0.000021520 18 1 -0.000035540 0.000005478 0.000026789 19 1 -0.000032104 0.000005189 0.000024141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021389 RMS 0.000249348 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003370415 at pt 143 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.37404 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014873 1.318910 1.749888 2 6 0 -0.152526 -0.017171 1.795843 3 6 0 -1.032474 -0.730476 0.853242 4 6 0 -1.697373 0.081659 -0.200175 5 6 0 -1.473423 1.537957 -0.167573 6 6 0 -0.669826 2.120638 0.742875 7 6 0 -2.463742 -0.461311 -1.160726 8 6 0 -1.208635 -2.057345 0.968584 9 8 0 1.383326 0.706603 -1.658098 10 8 0 2.017809 -1.609688 -0.592904 11 16 0 1.861815 -0.215985 -0.709807 12 1 0 -2.658550 -1.520452 -1.246053 13 1 0 -2.945446 0.118999 -1.934090 14 1 0 -0.722827 -2.658608 1.723380 15 1 0 -1.842697 -2.637311 0.313405 16 1 0 -1.985280 2.123332 -0.932472 17 1 0 -0.501027 3.195931 0.758522 18 1 0 0.655563 1.844957 2.455950 19 1 0 0.346392 -0.629648 2.547628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469998 1.473638 0.000000 4 C 2.874947 2.525946 1.487058 0.000000 5 C 2.437142 2.831641 2.526319 1.473778 0.000000 6 C 1.457963 2.438558 2.876203 2.470351 1.346923 7 C 4.217154 3.778925 2.485366 1.343427 2.442162 8 C 3.675120 2.441728 1.343473 2.486001 3.779837 9 O 3.723164 3.848688 3.769365 3.465083 3.327736 10 O 4.251718 3.598969 3.488348 4.100910 4.719881 11 S 3.437615 3.221084 3.329373 3.607788 3.807117 12 H 4.917807 4.218192 2.770420 2.141140 3.452754 13 H 4.875957 4.661689 3.485727 2.136713 2.702013 14 H 4.045436 2.703273 2.137923 3.486957 4.663717 15 H 4.600622 3.452453 2.141006 2.770863 4.219072 16 H 3.441331 3.922300 3.498690 2.188053 1.090748 17 H 2.184530 3.394336 3.963342 3.471172 2.133562 18 H 1.088914 2.134542 3.471454 3.962389 3.392596 19 H 2.131471 1.090517 2.186865 3.497621 3.922060 6 7 8 9 10 6 C 0.000000 7 C 3.675363 0.000000 8 C 4.218626 2.942207 0.000000 9 O 3.461156 4.051090 4.610546 0.000000 10 O 4.787799 4.661060 3.612282 2.627244 0.000000 11 S 3.738890 4.355910 3.954145 1.406903 1.407270 12 H 4.600912 1.080282 2.700950 4.633176 4.722595 13 H 4.043655 1.080227 4.022251 4.377181 5.424116 14 H 4.879077 4.022060 1.080391 5.214875 3.738514 15 H 4.919162 2.700692 1.080580 5.047357 4.096451 16 H 2.130074 2.638447 4.657816 3.725743 5.484110 17 H 1.088574 4.572875 5.304880 3.948113 5.591499 18 H 2.183411 5.303705 4.573342 4.330228 4.804768 19 H 3.442950 4.655865 2.636249 4.533093 3.690129 11 12 13 14 15 11 S 0.000000 12 H 4.735281 0.000000 13 H 4.972005 1.800973 0.000000 14 H 4.308965 3.722897 5.102179 0.000000 15 H 4.542377 2.084443 3.723511 1.800720 0.000000 16 H 4.508006 3.718707 2.437725 5.613759 4.923034 17 H 4.402293 5.560350 4.763702 5.937658 6.002077 18 H 3.965418 6.001179 5.934530 4.766415 5.560803 19 H 3.616422 4.920897 5.610923 2.437066 3.716796 16 17 18 19 16 H 0.000000 17 H 2.492577 0.000000 18 H 4.304991 2.458474 0.000000 19 H 5.012653 4.307444 2.495528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2052390 0.8201204 0.7449289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2220694100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 0.000039 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120368839879E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 -0.000334092 0.000060811 0.000264871 2 6 -0.000322962 0.000052283 0.000247685 3 6 -0.000207589 0.000041177 0.000157846 4 6 -0.000161615 0.000040400 0.000123650 5 6 -0.000181235 0.000044958 0.000148859 6 6 -0.000261510 0.000048506 0.000210316 7 6 -0.000106566 0.000040841 0.000084797 8 6 -0.000145649 0.000032525 0.000094228 9 8 0.000641355 -0.000172996 -0.000547849 10 8 0.000263018 -0.000044368 -0.000098760 11 16 0.000951406 -0.000174361 -0.000789711 12 1 -0.000007877 0.000003502 0.000005942 13 1 -0.000006109 0.000003223 0.000005675 14 1 -0.000015545 0.000002655 0.000009544 15 1 -0.000002451 0.000003680 0.000003489 16 1 -0.000011321 0.000003351 0.000010320 17 1 -0.000023678 0.000003804 0.000019060 18 1 -0.000034924 0.000004935 0.000025921 19 1 -0.000032656 0.000005074 0.000024119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951406 RMS 0.000232335 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003639526 at pt 191 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.67917 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003634 1.320798 1.758918 2 6 0 -0.163505 -0.015284 1.804455 3 6 0 -1.039455 -0.729043 0.858514 4 6 0 -1.702622 0.083009 -0.196045 5 6 0 -1.479199 1.539346 -0.162867 6 6 0 -0.678299 2.122243 0.749788 7 6 0 -2.467356 -0.459986 -1.157893 8 6 0 -1.213471 -2.056372 0.971777 9 8 0 1.399129 0.702469 -1.671944 10 8 0 2.024532 -1.611378 -0.595395 11 16 0 1.873680 -0.217878 -0.719712 12 1 0 -2.661960 -1.519136 -1.243542 13 1 0 -2.947901 0.120290 -1.931992 14 1 0 -0.728971 -2.657575 1.727446 15 1 0 -1.844362 -2.636788 0.313947 16 1 0 -1.989410 2.124597 -0.928956 17 1 0 -0.510043 3.197622 0.766057 18 1 0 0.641858 1.847115 2.466982 19 1 0 0.333429 -0.627557 2.557690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469941 1.473616 0.000000 4 C 2.874946 2.525973 1.487048 0.000000 5 C 2.437173 2.831656 2.526298 1.473750 0.000000 6 C 1.457975 2.438515 2.876123 2.470286 1.346903 7 C 4.217199 3.779020 2.485395 1.343433 2.442102 8 C 3.675080 2.441684 1.343471 2.485966 3.779844 9 O 3.755070 3.878445 3.794619 3.490397 3.355957 10 O 4.269013 3.618605 3.504338 4.113649 4.731836 11 S 3.465285 3.250013 3.352379 3.626941 3.826187 12 H 4.917863 4.218309 2.770453 2.141132 3.452694 13 H 4.876023 4.661789 3.485750 2.136731 2.701965 14 H 4.045386 2.703217 2.137915 3.486920 4.663719 15 H 4.600599 3.452416 2.141009 2.770826 4.219098 16 H 3.441364 3.922314 3.498674 2.188033 1.090746 17 H 2.184515 3.394278 3.963271 3.471123 2.133550 18 H 1.088896 2.134499 3.471394 3.962370 3.392596 19 H 2.131405 1.090498 2.186849 3.497637 3.922055 6 7 8 9 10 6 C 0.000000 7 C 3.675306 0.000000 8 C 4.218591 2.942137 0.000000 9 O 3.492313 4.070044 4.628838 0.000000 10 O 4.801535 4.671099 3.624737 2.627541 0.000000 11 S 3.761408 4.369807 3.971360 1.406763 1.407143 12 H 4.600860 1.080280 2.700811 4.648817 4.731998 13 H 4.043619 1.080219 4.022186 4.393544 5.432334 14 H 4.879041 4.022009 1.080380 5.232070 3.751253 15 H 4.919149 2.700537 1.080577 5.061090 4.104474 16 H 2.130070 2.638354 4.657829 3.749223 5.493678 17 H 1.088584 4.572827 5.304864 3.976754 5.603936 18 H 2.183407 5.303739 4.573303 4.360548 4.821941 19 H 3.442891 4.655967 2.636197 4.560097 3.710751 11 12 13 14 15 11 S 0.000000 12 H 4.747599 0.000000 13 H 4.983134 1.800956 0.000000 14 H 4.326025 3.722802 5.102124 0.000000 15 H 4.554493 2.084079 3.723374 1.800697 0.000000 16 H 4.522658 3.718612 2.437629 5.613764 4.923071 17 H 4.422136 5.560309 4.763674 5.937636 6.002095 18 H 3.992067 6.001237 5.934582 4.766374 5.560777 19 H 3.644389 4.921040 5.611029 2.437001 3.716741 16 17 18 19 16 H 0.000000 17 H 2.492584 0.000000 18 H 4.304992 2.458432 0.000000 19 H 5.012647 4.307364 2.495468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2035521 0.8119571 0.7389147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7754670647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000562 0.000124 0.000446 Rot= 1.000000 -0.000022 0.000043 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121558720273E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-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 -0.000319385 0.000056310 0.000255502 2 6 -0.000314721 0.000047748 0.000242805 3 6 -0.000195699 0.000037074 0.000152157 4 6 -0.000145101 0.000036020 0.000114908 5 6 -0.000149653 0.000039261 0.000129379 6 6 -0.000232760 0.000041131 0.000191320 7 6 -0.000100515 0.000037409 0.000082213 8 6 -0.000135701 0.000029058 0.000089030 9 8 0.000586801 -0.000161605 -0.000512557 10 8 0.000249414 -0.000034757 -0.000101260 11 16 0.000882282 -0.000155112 -0.000741789 12 1 -0.000008454 0.000003200 0.000006426 13 1 -0.000005215 0.000002823 0.000005371 14 1 -0.000015139 0.000002420 0.000009150 15 1 -0.000000923 0.000003824 0.000003394 16 1 -0.000007333 0.000002479 0.000008324 17 1 -0.000020352 0.000003243 0.000016901 18 1 -0.000034381 0.000004419 0.000024922 19 1 -0.000033165 0.000005056 0.000023807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882282 RMS 0.000216518 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004037863 at pt 191 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 10.98430 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007852 1.322647 1.768263 2 6 0 -0.174935 -0.013410 1.813503 3 6 0 -1.046515 -0.727654 0.863930 4 6 0 -1.707675 0.084297 -0.191954 5 6 0 -1.484305 1.540612 -0.158531 6 6 0 -0.686354 2.123740 0.756529 7 6 0 -2.470994 -0.458683 -1.154942 8 6 0 -1.218282 -2.055459 0.975011 9 8 0 1.414640 0.698335 -1.685841 10 8 0 2.031365 -1.612903 -0.598118 11 16 0 1.885435 -0.219661 -0.729668 12 1 0 -2.665801 -1.517790 -1.240632 13 1 0 -2.950179 0.121542 -1.929911 14 1 0 -0.735301 -2.656586 1.731697 15 1 0 -1.845690 -2.636357 0.314286 16 1 0 -1.992326 2.125680 -0.926211 17 1 0 -0.518338 3.199159 0.773197 18 1 0 0.627612 1.849255 2.478563 19 1 0 0.319551 -0.625425 2.568531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469893 1.473596 0.000000 4 C 2.874954 2.526004 1.487040 0.000000 5 C 2.437202 2.831670 2.526286 1.473725 0.000000 6 C 1.457985 2.438474 2.876057 2.470232 1.346885 7 C 4.217266 3.779130 2.485424 1.343439 2.442042 8 C 3.675050 2.441641 1.343469 2.485935 3.779870 9 O 3.787357 3.908802 3.819956 3.515337 3.383191 10 O 4.286679 3.638963 3.520596 4.126243 4.743187 11 S 3.493266 3.279540 3.375492 3.645815 3.844464 12 H 4.917949 4.218450 2.770485 2.141125 3.452637 13 H 4.876108 4.661904 3.485774 2.136750 2.701913 14 H 4.045345 2.703162 2.137908 3.486887 4.663736 15 H 4.600588 3.452380 2.141013 2.770792 4.219150 16 H 3.441394 3.922327 3.498669 2.188014 1.090744 17 H 2.184502 3.394225 3.963215 3.471082 2.133539 18 H 1.088879 2.134457 3.471340 3.962361 3.392598 19 H 2.131339 1.090479 2.186836 3.497660 3.922050 6 7 8 9 10 6 C 0.000000 7 C 3.675264 0.000000 8 C 4.218577 2.942055 0.000000 9 O 3.522942 4.088850 4.647128 0.000000 10 O 4.814932 4.681188 3.637417 2.627796 0.000000 11 S 3.783439 4.383659 3.988627 1.406638 1.407027 12 H 4.600827 1.080279 2.700644 4.664700 4.741861 13 H 4.043595 1.080211 4.022111 4.409524 5.440382 14 H 4.879023 4.021951 1.080368 5.249505 3.764539 15 H 4.919163 2.700353 1.080574 5.074488 4.112358 16 H 2.130066 2.638252 4.657866 3.771176 5.502249 17 H 1.088593 4.572789 5.304872 4.004671 5.615820 18 H 2.183404 5.303800 4.573269 4.391616 4.839734 19 H 3.442834 4.656092 2.636140 4.588162 3.732704 11 12 13 14 15 11 S 0.000000 12 H 4.760249 0.000000 13 H 4.994013 1.800940 0.000000 14 H 4.343406 3.722690 5.102063 0.000000 15 H 4.566350 2.083638 3.723215 1.800673 0.000000 16 H 4.536109 3.718508 2.437512 5.613791 4.923143 17 H 4.441290 5.560281 4.763652 5.937638 6.002143 18 H 4.019363 6.001332 5.934664 4.766334 5.560758 19 H 3.673520 4.921216 5.611156 2.436929 3.716683 16 17 18 19 16 H 0.000000 17 H 2.492587 0.000000 18 H 4.304995 2.458398 0.000000 19 H 5.012642 4.307287 2.495402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018591 0.8039220 0.7329823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3337215259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000557 0.000118 0.000452 Rot= 1.000000 -0.000020 0.000047 -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) = -0.122669873181E-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.33D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305328 0.000052313 0.000245919 2 6 -0.000306114 0.000043485 0.000237183 3 6 -0.000184135 0.000033325 0.000146570 4 6 -0.000129907 0.000032144 0.000106872 5 6 -0.000121402 0.000034219 0.000112279 6 6 -0.000206622 0.000034263 0.000174264 7 6 -0.000094629 0.000034241 0.000079576 8 6 -0.000125986 0.000025946 0.000083909 9 8 0.000539056 -0.000151380 -0.000480823 10 8 0.000237069 -0.000026486 -0.000102678 11 16 0.000813928 -0.000137050 -0.000695916 12 1 -0.000008882 0.000003033 0.000006807 13 1 -0.000004390 0.000002425 0.000005122 14 1 -0.000014709 0.000002216 0.000008687 15 1 0.000000572 0.000004048 0.000003415 16 1 -0.000003695 0.000001543 0.000006830 17 1 -0.000017349 0.000002657 0.000015024 18 1 -0.000033875 0.000003925 0.000023772 19 1 -0.000033602 0.000005132 0.000023191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813928 RMS 0.000201709 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004665660 at pt 25 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 11.28944 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019573 1.324456 1.777908 2 6 0 -0.186798 -0.011550 1.822970 3 6 0 -1.053637 -0.726312 0.869482 4 6 0 -1.712523 0.085523 -0.187903 5 6 0 -1.488741 1.541754 -0.154556 6 6 0 -0.693987 2.125130 0.763101 7 6 0 -2.474648 -0.457401 -1.151877 8 6 0 -1.223047 -2.054608 0.978278 9 8 0 1.429910 0.694202 -1.699822 10 8 0 2.038319 -1.614262 -0.601061 11 16 0 1.897009 -0.221335 -0.739650 12 1 0 -2.670059 -1.516415 -1.237335 13 1 0 -2.952277 0.122756 -1.927846 14 1 0 -0.741789 -2.655643 1.736118 15 1 0 -1.846659 -2.636019 0.314423 16 1 0 -1.994040 2.126583 -0.924212 17 1 0 -0.525910 3.200546 0.779954 18 1 0 0.612838 1.851374 2.490676 19 1 0 0.304777 -0.623255 2.580122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469853 1.473578 0.000000 4 C 2.874969 2.526038 1.487033 0.000000 5 C 2.437230 2.831681 2.526280 1.473703 0.000000 6 C 1.457994 2.438435 2.876002 2.470186 1.346869 7 C 4.217351 3.779253 2.485453 1.343446 2.441983 8 C 3.675028 2.441598 1.343469 2.485906 3.779911 9 O 3.820056 3.939784 3.845411 3.539954 3.409503 10 O 4.304704 3.660022 3.537110 4.138694 4.753941 11 S 3.521484 3.309574 3.398620 3.664330 3.861880 12 H 4.918061 4.218610 2.770517 2.141119 3.452582 13 H 4.876213 4.662031 3.485799 2.136768 2.701860 14 H 4.045310 2.703106 2.137902 3.486857 4.663767 15 H 4.600587 3.452346 2.141018 2.770761 4.219222 16 H 3.441422 3.922340 3.498672 2.187997 1.090744 17 H 2.184491 3.394177 3.963170 3.471047 2.133528 18 H 1.088863 2.134416 3.471292 3.962362 3.392602 19 H 2.131274 1.090462 2.186824 3.497689 3.922045 6 7 8 9 10 6 C 0.000000 7 C 3.675236 0.000000 8 C 4.218580 2.941962 0.000000 9 O 3.553094 4.107554 4.665443 0.000000 10 O 4.827990 4.691333 3.650305 2.628012 0.000000 11 S 3.804920 4.397391 4.005860 1.406528 1.406920 12 H 4.600811 1.080277 2.700452 4.680862 4.752184 13 H 4.043584 1.080204 4.022028 4.425167 5.448270 14 H 4.879020 4.021887 1.080357 5.267202 3.778344 15 H 4.919198 2.700145 1.080572 5.087579 4.120092 16 H 2.130063 2.638141 4.657925 3.791664 5.509835 17 H 1.088601 4.572759 5.304901 4.031907 5.627153 18 H 2.183403 5.303885 4.573239 4.423452 4.858134 19 H 3.442777 4.656235 2.636081 4.617309 3.755954 11 12 13 14 15 11 S 0.000000 12 H 4.773158 0.000000 13 H 5.004577 1.800926 0.000000 14 H 4.361025 3.722565 5.101998 0.000000 15 H 4.577862 2.083136 3.723037 1.800649 0.000000 16 H 4.548302 3.718398 2.437380 5.613838 4.923243 17 H 4.459708 5.560265 4.763636 5.937659 6.002215 18 H 4.047248 6.001457 5.934770 4.766295 5.560746 19 H 3.703731 4.921420 5.611302 2.436852 3.716624 16 17 18 19 16 H 0.000000 17 H 2.492586 0.000000 18 H 4.304999 2.458369 0.000000 19 H 5.012637 4.307214 2.495333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001653 0.7960235 0.7271379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8970909057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 0.000051 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123708220293E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.99D-09 Max=9.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291716 0.000048778 0.000235973 2 6 -0.000297019 0.000039473 0.000230750 3 6 -0.000172820 0.000029892 0.000140997 4 6 -0.000115940 0.000028739 0.000099436 5 6 -0.000096249 0.000029755 0.000097333 6 6 -0.000182886 0.000027861 0.000158949 7 6 -0.000088910 0.000031331 0.000076872 8 6 -0.000116502 0.000023175 0.000078846 9 8 0.000497222 -0.000142253 -0.000451936 10 8 0.000225867 -0.000019476 -0.000103167 11 16 0.000746347 -0.000120029 -0.000651712 12 1 -0.000009163 0.000002995 0.000007089 13 1 -0.000003635 0.000002031 0.000004922 14 1 -0.000014255 0.000002044 0.000008167 15 1 0.000002020 0.000004345 0.000003549 16 1 -0.000000386 0.000000548 0.000005793 17 1 -0.000014645 0.000002044 0.000013402 18 1 -0.000033391 0.000003453 0.000022468 19 1 -0.000033940 0.000005293 0.000022270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746347 RMS 0.000187755 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005558001 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 11.59457 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031515 1.326225 1.787838 2 6 0 -0.199075 -0.009706 1.832832 3 6 0 -1.060804 -0.725015 0.875157 4 6 0 -1.717161 0.086688 -0.183892 5 6 0 -1.492512 1.542774 -0.150927 6 6 0 -0.701197 2.126413 0.769510 7 6 0 -2.478308 -0.456139 -1.148702 8 6 0 -1.227742 -2.053818 0.981569 9 8 0 1.444995 0.690066 -1.713921 10 8 0 2.045412 -1.615455 -0.604216 11 16 0 1.908335 -0.222899 -0.749627 12 1 0 -2.674715 -1.515008 -1.233667 13 1 0 -2.954196 0.123937 -1.925791 14 1 0 -0.748405 -2.654747 1.740692 15 1 0 -1.847253 -2.635772 0.314359 16 1 0 -1.994572 2.127309 -0.922925 17 1 0 -0.532766 3.201782 0.786345 18 1 0 0.597551 1.853473 2.503295 19 1 0 0.289135 -0.621050 2.592427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469820 1.473562 0.000000 4 C 2.874991 2.526074 1.487028 0.000000 5 C 2.437256 2.831692 2.526280 1.473683 0.000000 6 C 1.458001 2.438398 2.875956 2.470149 1.346855 7 C 4.217450 3.779385 2.485481 1.343453 2.441926 8 C 3.675014 2.441557 1.343469 2.485880 3.779964 9 O 3.853193 3.971411 3.871022 3.564307 3.434969 10 O 4.323082 3.681760 3.553872 4.151014 4.764115 11 S 3.549864 3.340018 3.421671 3.682407 3.878377 12 H 4.918192 4.218785 2.770548 2.141114 3.452530 13 H 4.876331 4.662167 3.485824 2.136787 2.701807 14 H 4.045281 2.703053 2.137898 3.486829 4.663808 15 H 4.600594 3.452314 2.141025 2.770734 4.219310 16 H 3.441448 3.922352 3.498683 2.187982 1.090746 17 H 2.184481 3.394134 3.963136 3.471017 2.133518 18 H 1.088849 2.134378 3.471250 3.962372 3.392608 19 H 2.131211 1.090447 2.186815 3.497723 3.922040 6 7 8 9 10 6 C 0.000000 7 C 3.675219 0.000000 8 C 4.218596 2.941861 0.000000 9 O 3.582829 4.126205 4.683812 0.000000 10 O 4.840719 4.701545 3.663389 2.628188 0.000000 11 S 3.825794 4.410930 4.022970 1.406432 1.406822 12 H 4.600809 1.080277 2.700244 4.697341 4.762972 13 H 4.043583 1.080197 4.021940 4.440526 5.456017 14 H 4.879028 4.021820 1.080346 5.285181 3.792643 15 H 4.919249 2.699921 1.080570 5.100394 4.127671 16 H 2.130060 2.638026 4.657999 3.810769 5.516460 17 H 1.088609 4.572737 5.304945 4.058520 5.637946 18 H 2.183404 5.303988 4.573212 4.456072 4.877129 19 H 3.442723 4.656392 2.636021 4.647545 3.780461 11 12 13 14 15 11 S 0.000000 12 H 4.786250 0.000000 13 H 5.014765 1.800913 0.000000 14 H 4.378795 3.722430 5.101931 0.000000 15 H 4.588950 2.082592 3.722847 1.800626 0.000000 16 H 4.559187 3.718284 2.437236 5.613898 4.923365 17 H 4.477345 5.560261 4.763626 5.937694 6.002306 18 H 4.075656 6.001606 5.934897 4.766257 5.560739 19 H 3.734924 4.921643 5.611462 2.436774 3.716565 16 17 18 19 16 H 0.000000 17 H 2.492583 0.000000 18 H 4.305005 2.458347 0.000000 19 H 5.012634 4.307145 2.495261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984775 0.7882681 0.7213864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4657835306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000546 0.000107 0.000464 Rot= 1.000000 -0.000016 0.000054 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124678703951E-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=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278421 0.000045660 0.000225598 2 6 -0.000287378 0.000035703 0.000223483 3 6 -0.000161725 0.000026750 0.000135390 4 6 -0.000103113 0.000025762 0.000092519 5 6 -0.000073959 0.000025804 0.000084335 6 6 -0.000161330 0.000021888 0.000145165 7 6 -0.000083344 0.000028672 0.000074082 8 6 -0.000107244 0.000020732 0.000073834 9 8 0.000460466 -0.000134178 -0.000425253 10 8 0.000215678 -0.000013641 -0.000102864 11 16 0.000679687 -0.000103916 -0.000608973 12 1 -0.000009313 0.000003078 0.000007283 13 1 -0.000002946 0.000001645 0.000004764 14 1 -0.000013773 0.000001899 0.000007587 15 1 0.000003409 0.000004706 0.000003788 16 1 0.000002602 -0.000000500 0.000005174 17 1 -0.000012220 0.000001406 0.000012010 18 1 -0.000032903 0.000003000 0.000021015 19 1 -0.000034173 0.000005530 0.000021064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679687 RMS 0.000174547 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006754340 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 11.89970 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043665 1.327954 1.798036 2 6 0 -0.211743 -0.007879 1.843063 3 6 0 -1.068001 -0.723765 0.880945 4 6 0 -1.721584 0.087793 -0.179921 5 6 0 -1.495630 1.543675 -0.147626 6 6 0 -0.707987 2.127591 0.775763 7 6 0 -2.481968 -0.454894 -1.145421 8 6 0 -1.232348 -2.053089 0.984874 9 8 0 1.459954 0.685925 -1.728165 10 8 0 2.052663 -1.616483 -0.607576 11 16 0 1.919344 -0.224354 -0.759571 12 1 0 -2.679751 -1.513567 -1.229643 13 1 0 -2.955937 0.125088 -1.923744 14 1 0 -0.755119 -2.653899 1.745403 15 1 0 -1.847455 -2.635612 0.314097 16 1 0 -1.993948 2.127862 -0.922311 17 1 0 -0.538920 3.202871 0.792388 18 1 0 0.581771 1.855553 2.516390 19 1 0 0.272656 -0.618812 2.605404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.469792 1.473547 0.000000 4 C 2.875018 2.526111 1.487023 0.000000 5 C 2.437282 2.831701 2.526284 1.473665 0.000000 6 C 1.458007 2.438364 2.875918 2.470118 1.346843 7 C 4.217560 3.779521 2.485509 1.343459 2.441871 8 C 3.675004 2.441517 1.343471 2.485856 3.780025 9 O 3.886795 4.003699 3.896825 3.588455 3.459670 10 O 4.341805 3.704156 3.570880 4.163218 4.773734 11 S 3.578327 3.370771 3.444552 3.699971 3.893899 12 H 4.918336 4.218966 2.770579 2.141110 3.452481 13 H 4.876460 4.662308 3.485848 2.136805 2.701755 14 H 4.045256 2.703002 2.137896 3.486805 4.663855 15 H 4.600607 3.452285 2.141033 2.770710 4.219408 16 H 3.441474 3.922363 3.498698 2.187968 1.090748 17 H 2.184472 3.394095 3.963110 3.470993 2.133508 18 H 1.088836 2.134342 3.471212 3.962387 3.392616 19 H 2.131150 1.090434 2.186809 3.497760 3.922035 6 7 8 9 10 6 C 0.000000 7 C 3.675212 0.000000 8 C 4.218621 2.941757 0.000000 9 O 3.612206 4.144853 4.702263 0.000000 10 O 4.853133 4.711840 3.676659 2.628327 0.000000 11 S 3.846007 4.424203 4.039867 1.406350 1.406733 12 H 4.600818 1.080277 2.700027 4.714175 4.774232 13 H 4.043592 1.080191 4.021850 4.455658 5.463647 14 H 4.879044 4.021752 1.080335 5.303456 3.807411 15 H 4.919311 2.699690 1.080570 5.112964 4.135097 16 H 2.130058 2.637910 4.658083 3.828580 5.522158 17 H 1.088618 4.572722 5.304999 4.084570 5.648218 18 H 2.183406 5.304104 4.573189 4.489486 4.896705 19 H 3.442670 4.656555 2.635964 4.678872 3.806181 11 12 13 14 15 11 S 0.000000 12 H 4.799449 0.000000 13 H 5.024517 1.800901 0.000000 14 H 4.396628 3.722293 5.101863 0.000000 15 H 4.599533 2.082027 3.722651 1.800602 0.000000 16 H 4.568726 3.718169 2.437088 5.613968 4.923499 17 H 4.494164 5.560266 4.763623 5.937739 6.002409 18 H 4.104514 6.001771 5.935038 4.766221 5.560737 19 H 3.766993 4.921877 5.611629 2.436699 3.716509 16 17 18 19 16 H 0.000000 17 H 2.492578 0.000000 18 H 4.305013 2.458331 0.000000 19 H 5.012632 4.307081 2.495187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1968034 0.7806610 0.7157316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0399744420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000539 0.000102 0.000469 Rot= 1.000000 -0.000014 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125585507247E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.54D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.80D-09 Max=9.14D-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 -0.000265349 0.000042916 0.000214774 2 6 -0.000277203 0.000032159 0.000215423 3 6 -0.000150845 0.000023871 0.000129750 4 6 -0.000091343 0.000023173 0.000086044 5 6 -0.000054317 0.000022311 0.000073090 6 6 -0.000141767 0.000016322 0.000132745 7 6 -0.000077936 0.000026251 0.000071210 8 6 -0.000098215 0.000018598 0.000068864 9 8 0.000428035 -0.000127096 -0.000400229 10 8 0.000206373 -0.000008892 -0.000101889 11 16 0.000614208 -0.000088619 -0.000567645 12 1 -0.000009339 0.000003271 0.000007394 13 1 -0.000002322 0.000001268 0.000004641 14 1 -0.000013264 0.000001779 0.000006961 15 1 0.000004737 0.000005124 0.000004117 16 1 0.000005284 -0.000001587 0.000004909 17 1 -0.000010046 0.000000745 0.000010821 18 1 -0.000032397 0.000002572 0.000019423 19 1 -0.000034293 0.000005833 0.000019595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614208 RMS 0.000162013 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008289422 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 12.20483 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056009 1.329645 1.808482 2 6 0 -0.224781 -0.006067 1.853636 3 6 0 -1.075211 -0.722561 0.886834 4 6 0 -1.725791 0.088842 -0.175991 5 6 0 -1.498106 1.544458 -0.144636 6 6 0 -0.714363 2.128665 0.781868 7 6 0 -2.485619 -0.453662 -1.142039 8 6 0 -1.236844 -2.052419 0.988185 9 8 0 1.474843 0.681771 -1.742582 10 8 0 2.060093 -1.617348 -0.611134 11 16 0 1.929971 -0.225702 -0.769454 12 1 0 -2.685145 -1.512085 -1.225282 13 1 0 -2.957503 0.126214 -1.921700 14 1 0 -0.761899 -2.653099 1.750230 15 1 0 -1.847250 -2.635535 0.313641 16 1 0 -1.992199 2.128243 -0.922328 17 1 0 -0.544382 3.203816 0.798105 18 1 0 0.565519 1.857618 2.529929 19 1 0 0.255373 -0.616541 2.619008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469769 1.473533 0.000000 4 C 2.875047 2.526148 1.487019 0.000000 5 C 2.437306 2.831709 2.526291 1.473650 0.000000 6 C 1.458013 2.438331 2.875886 2.470092 1.346833 7 C 4.217673 3.779656 2.485535 1.343466 2.441819 8 C 3.674998 2.441481 1.343472 2.485834 3.780088 9 O 3.920881 4.036660 3.922851 3.612455 3.483688 10 O 4.360871 3.727193 3.588132 4.175326 4.782826 11 S 3.606796 3.401734 3.467172 3.716951 3.908398 12 H 4.918487 4.219149 2.770608 2.141107 3.452437 13 H 4.876595 4.662449 3.485873 2.136824 2.701706 14 H 4.045234 2.702955 2.137894 3.486782 4.663904 15 H 4.600625 3.452259 2.141042 2.770689 4.219510 16 H 3.441499 3.922375 3.498717 2.187956 1.090751 17 H 2.184465 3.394060 3.963091 3.470973 2.133498 18 H 1.088824 2.134307 3.471178 3.962407 3.392626 19 H 2.131091 1.090422 2.186806 3.497798 3.922032 6 7 8 9 10 6 C 0.000000 7 C 3.675211 0.000000 8 C 4.218650 2.941653 0.000000 9 O 3.641287 4.163547 4.720818 0.000000 10 O 4.865252 4.722238 3.690108 2.628430 0.000000 11 S 3.865507 4.437141 4.056464 1.406281 1.406654 12 H 4.600836 1.080278 2.699810 4.731396 4.785974 13 H 4.043608 1.080186 4.021759 4.470617 5.471185 14 H 4.879062 4.021686 1.080325 5.322040 3.822625 15 H 4.919377 2.699461 1.080570 5.125317 4.142372 16 H 2.130058 2.637797 4.658171 3.845189 5.526968 17 H 1.088626 4.572713 5.305057 4.110118 5.657992 18 H 2.183411 5.304226 4.573168 4.523697 4.916850 19 H 3.442619 4.656720 2.635913 4.711283 3.833073 11 12 13 14 15 11 S 0.000000 12 H 4.812676 0.000000 13 H 5.033778 1.800890 0.000000 14 H 4.414433 3.722158 5.101797 0.000000 15 H 4.609532 2.081463 3.722455 1.800579 0.000000 16 H 4.576882 3.718057 2.436940 5.614039 4.923638 17 H 4.510128 5.560277 4.763625 5.937786 6.002515 18 H 4.133749 6.001943 5.935187 4.766186 5.560738 19 H 3.799830 4.922114 5.611799 2.436634 3.716460 16 17 18 19 16 H 0.000000 17 H 2.492572 0.000000 18 H 4.305024 2.458322 0.000000 19 H 5.012632 4.307020 2.495113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1951516 0.7732067 0.7101765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6198234897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000532 0.000097 0.000473 Rot= 1.000000 -0.000012 0.000061 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126432266398E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252464 0.000040522 0.000203537 2 6 -0.000266574 0.000028836 0.000206674 3 6 -0.000140186 0.000021236 0.000124072 4 6 -0.000080564 0.000020936 0.000079970 5 6 -0.000037103 0.000019224 0.000063398 6 6 -0.000124026 0.000011139 0.000121524 7 6 -0.000072678 0.000024049 0.000068257 8 6 -0.000089424 0.000016760 0.000063936 9 8 0.000399264 -0.000120949 -0.000376389 10 8 0.000197822 -0.000005109 -0.000100347 11 16 0.000550275 -0.000074099 -0.000527822 12 1 -0.000009255 0.000003560 0.000007432 13 1 -0.000001761 0.000000903 0.000004547 14 1 -0.000012733 0.000001681 0.000006298 15 1 0.000006002 0.000005593 0.000004527 16 1 0.000007677 -0.000002702 0.000004977 17 1 -0.000008103 0.000000067 0.000009812 18 1 -0.000031867 0.000002159 0.000017706 19 1 -0.000034301 0.000006194 0.000017892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550275 RMS 0.000150122 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010195467 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 12.50997 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068531 1.331298 1.819156 2 6 0 -0.238167 -0.004270 1.864524 3 6 0 -1.082421 -0.721402 0.892813 4 6 0 -1.729779 0.089835 -0.172100 5 6 0 -1.499953 1.545126 -0.141936 6 6 0 -0.720328 2.129637 0.787830 7 6 0 -2.489257 -0.452438 -1.138562 8 6 0 -1.241206 -2.051805 0.991491 9 8 0 1.489713 0.677601 -1.757190 10 8 0 2.067727 -1.618056 -0.614886 11 16 0 1.940152 -0.226946 -0.779248 12 1 0 -2.690879 -1.510559 -1.220602 13 1 0 -2.958899 0.127322 -1.919656 14 1 0 -0.768713 -2.652345 1.755155 15 1 0 -1.846621 -2.635538 0.312992 16 1 0 -1.989359 2.128456 -0.922933 17 1 0 -0.549169 3.204618 0.803514 18 1 0 0.548816 1.859668 2.543878 19 1 0 0.237317 -0.614238 2.633193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469749 1.473521 0.000000 4 C 2.875078 2.526183 1.487016 0.000000 5 C 2.437329 2.831717 2.526299 1.473636 0.000000 6 C 1.458018 2.438301 2.875857 2.470070 1.346823 7 C 4.217786 3.779786 2.485561 1.343471 2.441771 8 C 3.674994 2.441448 1.343474 2.485814 3.780148 9 O 3.955464 4.070298 3.949126 3.636360 3.507100 10 O 4.380279 3.750857 3.605631 4.187362 4.791424 11 S 3.635194 3.432810 3.489444 3.733279 3.921827 12 H 4.918637 4.219325 2.770637 2.141105 3.452396 13 H 4.876730 4.662587 3.485897 2.136842 2.701662 14 H 4.045215 2.702913 2.137894 3.486763 4.663951 15 H 4.600643 3.452237 2.141053 2.770672 4.219608 16 H 3.441525 3.922386 3.498737 2.187946 1.090755 17 H 2.184460 3.394028 3.963075 3.470956 2.133490 18 H 1.088813 2.134275 3.471148 3.962428 3.392637 19 H 2.131035 1.090412 2.186805 3.497836 3.922028 6 7 8 9 10 6 C 0.000000 7 C 3.675215 0.000000 8 C 4.218678 2.941553 0.000000 9 O 3.670125 4.182331 4.739496 0.000000 10 O 4.877096 4.732758 3.703730 2.628497 0.000000 11 S 3.884246 4.449676 4.072672 1.406225 1.406584 12 H 4.600858 1.080279 2.699603 4.749034 4.798205 13 H 4.043630 1.080182 4.021671 4.485460 5.478662 14 H 4.879079 4.021624 1.080315 5.340935 3.838259 15 H 4.919440 2.699243 1.080570 5.137476 4.149499 16 H 2.130059 2.637690 4.658254 3.860688 5.530931 17 H 1.088635 4.572708 5.305113 4.135222 5.667291 18 H 2.183418 5.304345 4.573150 4.558701 4.937555 19 H 3.442571 4.656879 2.635871 4.744766 3.861097 11 12 13 14 15 11 S 0.000000 12 H 4.825857 0.000000 13 H 5.042492 1.800879 0.000000 14 H 4.432122 3.722033 5.101735 0.000000 15 H 4.618868 2.080928 3.722267 1.800555 0.000000 16 H 4.583625 3.717952 2.436801 5.614107 4.923771 17 H 4.525205 5.560293 4.763633 5.937831 6.002617 18 H 4.163285 6.002113 5.935336 4.766155 5.560741 19 H 3.833327 4.922343 5.611964 2.436582 3.716421 16 17 18 19 16 H 0.000000 17 H 2.492567 0.000000 18 H 4.305038 2.458317 0.000000 19 H 5.012633 4.306964 2.495039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1935311 0.7659090 0.7047236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2054967051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000523 0.000093 0.000478 Rot= 1.000000 -0.000011 0.000063 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127222257757E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=8.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239781 0.000038449 0.000191964 2 6 -0.000255579 0.000025724 0.000197344 3 6 -0.000129786 0.000018819 0.000118400 4 6 -0.000070707 0.000019019 0.000074246 5 6 -0.000022108 0.000016501 0.000055089 6 6 -0.000107950 0.000006314 0.000111376 7 6 -0.000067585 0.000022049 0.000065247 8 6 -0.000080889 0.000015208 0.000059065 9 8 0.000373558 -0.000115700 -0.000353322 10 8 0.000189885 -0.000002153 -0.000098331 11 16 0.000488349 -0.000060343 -0.000489726 12 1 -0.000009076 0.000003934 0.000007406 13 1 -0.000001255 0.000000551 0.000004473 14 1 -0.000012179 0.000001601 0.000005600 15 1 0.000007204 0.000006109 0.000005009 16 1 0.000009795 -0.000003834 0.000005320 17 1 -0.000006372 -0.000000622 0.000008961 18 1 -0.000031311 0.000001769 0.000015887 19 1 -0.000034213 0.000006606 0.000015990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489726 RMS 0.000138868 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012508940 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 12.81510 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081219 1.332918 1.830035 2 6 0 -0.251882 -0.002486 1.875700 3 6 0 -1.089616 -0.720285 0.898869 4 6 0 -1.733548 0.090777 -0.168248 5 6 0 -1.501187 1.545682 -0.139511 6 6 0 -0.725889 2.130509 0.793656 7 6 0 -2.492874 -0.451218 -1.134993 8 6 0 -1.245412 -2.051245 0.994782 9 8 0 1.504611 0.673407 -1.772000 10 8 0 2.075585 -1.618612 -0.618828 11 16 0 1.949828 -0.228089 -0.788928 12 1 0 -2.696932 -1.508982 -1.215621 13 1 0 -2.960127 0.128417 -1.917607 14 1 0 -0.775526 -2.651637 1.760157 15 1 0 -1.845547 -2.635616 0.312153 16 1 0 -1.985462 2.128502 -0.924085 17 1 0 -0.553292 3.205280 0.808634 18 1 0 0.531683 1.861710 2.558200 19 1 0 0.218521 -0.611899 2.647915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469732 1.473510 0.000000 4 C 2.875108 2.526214 1.487014 0.000000 5 C 2.437353 2.831724 2.526307 1.473623 0.000000 6 C 1.458024 2.438272 2.875829 2.470050 1.346815 7 C 4.217892 3.779905 2.485584 1.343477 2.441728 8 C 3.674990 2.441420 1.343476 2.485795 3.780202 9 O 3.990548 4.104609 3.975668 3.660212 3.529972 10 O 4.400030 3.775134 3.623382 4.199349 4.799563 11 S 3.663450 3.463909 3.511287 3.748890 3.934147 12 H 4.918778 4.219487 2.770664 2.141104 3.452360 13 H 4.876860 4.662715 3.485921 2.136860 2.701624 14 H 4.045198 2.702880 2.137894 3.486744 4.663990 15 H 4.600660 3.452220 2.141065 2.770658 4.219696 16 H 3.441551 3.922397 3.498755 2.187938 1.090760 17 H 2.184457 3.394000 3.963060 3.470941 2.133483 18 H 1.088804 2.134246 3.471121 3.962448 3.392650 19 H 2.130982 1.090403 2.186808 3.497871 3.922026 6 7 8 9 10 6 C 0.000000 7 C 3.675220 0.000000 8 C 4.218700 2.941461 0.000000 9 O 3.698766 4.201243 4.758302 0.000000 10 O 4.888689 4.743423 3.717517 2.628530 0.000000 11 S 3.902182 4.461743 4.088408 1.406181 1.406522 12 H 4.600881 1.080281 2.699416 4.767111 4.810936 13 H 4.043655 1.080179 4.021591 4.500233 5.486104 14 H 4.879090 4.021570 1.080306 5.360138 3.854289 15 H 4.919495 2.699048 1.080571 5.149455 4.156477 16 H 2.130061 2.637594 4.658327 3.875160 5.534090 17 H 1.088643 4.572706 5.305161 4.159930 5.676141 18 H 2.183427 5.304456 4.573134 4.594484 4.958808 19 H 3.442527 4.657025 2.635842 4.779298 3.890214 11 12 13 14 15 11 S 0.000000 12 H 4.838919 0.000000 13 H 5.050611 1.800870 0.000000 14 H 4.449604 3.721924 5.101679 0.000000 15 H 4.627466 2.080445 3.722096 1.800532 0.000000 16 H 4.588932 3.717859 2.436678 5.614163 4.923888 17 H 4.539365 5.560312 4.763647 5.937866 6.002705 18 H 4.193049 6.002270 5.935478 4.766128 5.560745 19 H 3.867380 4.922554 5.612118 2.436550 3.716395 16 17 18 19 16 H 0.000000 17 H 2.492564 0.000000 18 H 4.305055 2.458319 0.000000 19 H 5.012636 4.306913 2.494967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919514 0.7587713 0.6993753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7971899506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000514 0.000088 0.000481 Rot= 1.000000 -0.000010 0.000066 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) = -0.127958545463E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.54D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227335 0.000036673 0.000180146 2 6 -0.000244366 0.000022824 0.000187586 3 6 -0.000119679 0.000016593 0.000112766 4 6 -0.000061720 0.000017388 0.000068853 5 6 -0.000009123 0.000014102 0.000047992 6 6 -0.000093411 0.000001833 0.000102206 7 6 -0.000062661 0.000020238 0.000062199 8 6 -0.000072636 0.000013932 0.000054265 9 8 0.000350406 -0.000111285 -0.000330709 10 8 0.000182442 0.000000144 -0.000095917 11 16 0.000428912 -0.000047413 -0.000453621 12 1 -0.000008810 0.000004379 0.000007322 13 1 -0.000000803 0.000000213 0.000004417 14 1 -0.000011612 0.000001537 0.000004886 15 1 0.000008346 0.000006669 0.000005557 16 1 0.000011658 -0.000004974 0.000005896 17 1 -0.000004837 -0.000001318 0.000008250 18 1 -0.000030734 0.000001400 0.000013986 19 1 -0.000034035 0.000007064 0.000013919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453621 RMS 0.000128266 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015270537 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 13.12023 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094059 1.334507 1.841099 2 6 0 -0.265905 -0.000710 1.887138 3 6 0 -1.096781 -0.719209 0.904992 4 6 0 -1.737097 0.091669 -0.164437 5 6 0 -1.501820 1.546126 -0.137341 6 6 0 -0.731049 2.131285 0.799351 7 6 0 -2.496465 -0.449996 -1.131339 8 6 0 -1.249438 -2.050737 0.998048 9 8 0 1.519571 0.669188 -1.787016 10 8 0 2.083691 -1.619022 -0.622955 11 16 0 1.958947 -0.229135 -0.798474 12 1 0 -2.703284 -1.507348 -1.210358 13 1 0 -2.961192 0.129504 -1.915553 14 1 0 -0.782305 -2.650972 1.765216 15 1 0 -1.844009 -2.635765 0.311124 16 1 0 -1.980538 2.128381 -0.925743 17 1 0 -0.556765 3.205803 0.813481 18 1 0 0.514141 1.863747 2.572860 19 1 0 0.199012 -0.609522 2.663130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469715 1.473501 0.000000 4 C 2.875134 2.526242 1.487012 0.000000 5 C 2.437376 2.831731 2.526313 1.473613 0.000000 6 C 1.458030 2.438245 2.875801 2.470031 1.346808 7 C 4.217985 3.780008 2.485606 1.343481 2.441691 8 C 3.674984 2.441398 1.343477 2.485777 3.780242 9 O 4.026124 4.139577 4.002480 3.684043 3.552359 10 O 4.420123 3.800013 3.641385 4.211309 4.807273 11 S 3.691497 3.494947 3.532625 3.763729 3.945321 12 H 4.918901 4.219627 2.770690 2.141103 3.452330 13 H 4.876978 4.662829 3.485945 2.136877 2.701595 14 H 4.045180 2.702855 2.137894 3.486728 4.664018 15 H 4.600674 3.452208 2.141078 2.770647 4.219766 16 H 3.441578 3.922409 3.498769 2.187932 1.090766 17 H 2.184456 3.393975 3.963043 3.470928 2.133476 18 H 1.088796 2.134218 3.471097 3.962465 3.392665 19 H 2.130932 1.090396 2.186815 3.497902 3.922026 6 7 8 9 10 6 C 0.000000 7 C 3.675224 0.000000 8 C 4.218710 2.941384 0.000000 9 O 3.727239 4.220312 4.777236 0.000000 10 O 4.900053 4.754251 3.731458 2.628531 0.000000 11 S 3.919273 4.473284 4.103590 1.406148 1.406468 12 H 4.600901 1.080283 2.699259 4.785640 4.824173 13 H 4.043682 1.080177 4.021520 4.514977 5.493541 14 H 4.879089 4.021527 1.080298 5.379633 3.870687 15 H 4.919533 2.698885 1.080573 5.161257 4.163304 16 H 2.130066 2.637514 4.658380 3.888676 5.536485 17 H 1.088653 4.572705 5.305193 4.184277 5.684567 18 H 2.183439 5.304550 4.573120 4.631024 4.980603 19 H 3.442485 4.657149 2.635831 4.814850 3.920390 11 12 13 14 15 11 S 0.000000 12 H 4.851791 0.000000 13 H 5.058087 1.800861 0.000000 14 H 4.466795 3.721838 5.101633 0.000000 15 H 4.635250 2.080044 3.721948 1.800509 0.000000 16 H 4.592779 3.717781 2.436578 5.614200 4.923979 17 H 4.552583 5.560329 4.763666 5.937886 6.002772 18 H 4.222975 6.002403 5.935603 4.766105 5.560749 19 H 3.901892 4.922735 5.612252 2.436545 3.716386 16 17 18 19 16 H 0.000000 17 H 2.492563 0.000000 18 H 4.305076 2.458326 0.000000 19 H 5.012640 4.306867 2.494898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1904223 0.7517971 0.6941338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3951372498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000504 0.000084 0.000484 Rot= 1.000000 -0.000009 0.000068 0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128644084311E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.46D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215203 0.000035175 0.000168211 2 6 -0.000233065 0.000020128 0.000177537 3 6 -0.000109917 0.000014545 0.000107228 4 6 -0.000053548 0.000016016 0.000063770 5 6 0.000002044 0.000011994 0.000041962 6 6 -0.000080298 -0.000002322 0.000093916 7 6 -0.000057922 0.000018594 0.000059137 8 6 -0.000064696 0.000012923 0.000049563 9 8 0.000329351 -0.000107639 -0.000308302 10 8 0.000175365 0.000001960 -0.000093185 11 16 0.000372484 -0.000035394 -0.000419789 12 1 -0.000008472 0.000004884 0.000007194 13 1 -0.000000399 -0.000000111 0.000004373 14 1 -0.000011036 0.000001487 0.000004160 15 1 0.000009433 0.000007272 0.000006163 16 1 0.000013286 -0.000006112 0.000006667 17 1 -0.000003476 -0.000002017 0.000007663 18 1 -0.000030142 0.000001053 0.000012024 19 1 -0.000033789 0.000007563 0.000011708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419789 RMS 0.000118339 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018522807 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 13.42536 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107038 1.336069 1.852326 2 6 0 -0.280222 0.001061 1.898812 3 6 0 -1.103902 -0.718170 0.911169 4 6 0 -1.740423 0.092515 -0.160667 5 6 0 -1.501866 1.546461 -0.135413 6 6 0 -0.735813 2.131965 0.804918 7 6 0 -2.500022 -0.448769 -1.127606 8 6 0 -1.253259 -2.050276 1.001277 9 8 0 1.534620 0.664942 -1.802229 10 8 0 2.092061 -1.619294 -0.627262 11 16 0 1.967461 -0.230092 -0.807868 12 1 0 -2.709916 -1.505650 -1.204830 13 1 0 -2.962095 0.130588 -1.913490 14 1 0 -0.789013 -2.650348 1.770314 15 1 0 -1.841983 -2.635980 0.309904 16 1 0 -1.974618 2.128094 -0.927872 17 1 0 -0.559599 3.206191 0.818071 18 1 0 0.496207 1.865787 2.587822 19 1 0 0.178816 -0.607101 2.678795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469699 1.473493 0.000000 4 C 2.875155 2.526263 1.487012 0.000000 5 C 2.437400 2.831739 2.526315 1.473603 0.000000 6 C 1.458037 2.438221 2.875770 2.470011 1.346802 7 C 4.218058 3.780088 2.485626 1.343484 2.441660 8 C 3.674975 2.441384 1.343478 2.485759 3.780263 9 O 4.062170 4.175176 4.029557 3.707871 3.574297 10 O 4.440559 3.825484 3.659641 4.223262 4.814585 11 S 3.719279 3.525851 3.553390 3.777744 3.955322 12 H 4.918998 4.219737 2.770714 2.141103 3.452306 13 H 4.877079 4.662924 3.485968 2.136894 2.701577 14 H 4.045162 2.702841 2.137895 3.486713 4.664028 15 H 4.600682 3.452203 2.141092 2.770638 4.219810 16 H 3.441607 3.922421 3.498777 2.187929 1.090771 17 H 2.184456 3.393952 3.963022 3.470915 2.133472 18 H 1.088789 2.134194 3.471074 3.962474 3.392680 19 H 2.130886 1.090390 2.186825 3.497926 3.922026 6 7 8 9 10 6 C 0.000000 7 C 3.675224 0.000000 8 C 4.218703 2.941325 0.000000 9 O 3.755561 4.239553 4.796283 0.000000 10 O 4.911207 4.765260 3.745538 2.628501 0.000000 11 S 3.935490 4.484246 4.118145 1.406126 1.406423 12 H 4.600914 1.080285 2.699144 4.804627 4.837922 13 H 4.043708 1.080175 4.021462 4.529719 5.500996 14 H 4.879071 4.021498 1.080290 5.399396 3.887420 15 H 4.919547 2.698767 1.080574 5.172875 4.169968 16 H 2.130074 2.637455 4.658407 3.901291 5.538156 17 H 1.088662 4.572705 5.305203 4.208286 5.692591 18 H 2.183454 5.304618 4.573108 4.668284 5.002930 19 H 3.442448 4.657245 2.635841 4.851379 3.951589 11 12 13 14 15 11 S 0.000000 12 H 4.864410 0.000000 13 H 5.064880 1.800852 0.000000 14 H 4.483616 3.721785 5.101598 0.000000 15 H 4.642152 2.079753 3.721831 1.800486 0.000000 16 H 4.595154 3.717723 2.436510 5.614212 4.924031 17 H 4.564839 5.560344 4.763689 5.937882 6.002807 18 H 4.253000 6.002501 5.935703 4.766088 5.560751 19 H 3.936776 4.922875 5.612360 2.436573 3.716399 16 17 18 19 16 H 0.000000 17 H 2.492566 0.000000 18 H 4.305100 2.458338 0.000000 19 H 5.012646 4.306826 2.494833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889537 0.7449895 0.6890011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9996207998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 0.000070 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129281776435E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.39D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203465 0.000033946 0.000156268 2 6 -0.000221812 0.000017630 0.000167336 3 6 -0.000100534 0.000012655 0.000101833 4 6 -0.000046136 0.000014877 0.000058977 5 6 0.000011580 0.000010144 0.000036852 6 6 -0.000068508 -0.000006172 0.000086453 7 6 -0.000053383 0.000017100 0.000056091 8 6 -0.000057105 0.000012171 0.000044989 9 8 0.000309990 -0.000104666 -0.000285943 10 8 0.000168546 0.000003492 -0.000090197 11 16 0.000319556 -0.000024429 -0.000388485 12 1 -0.000008075 0.000005438 0.000007029 13 1 -0.000000040 -0.000000421 0.000004341 14 1 -0.000010460 0.000001451 0.000003432 15 1 0.000010464 0.000007919 0.000006827 16 1 0.000014699 -0.000007245 0.000007600 17 1 -0.000002279 -0.000002718 0.000007187 18 1 -0.000029547 0.000000730 0.000010025 19 1 -0.000033490 0.000008098 0.000009386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388485 RMS 0.000109113 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022311853 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 13.73049 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120147 1.337610 1.863694 2 6 0 -0.294815 0.002832 1.910697 3 6 0 -1.110966 -0.717167 0.917390 4 6 0 -1.743527 0.093318 -0.156940 5 6 0 -1.501336 1.546688 -0.133713 6 6 0 -0.740186 2.132553 0.810360 7 6 0 -2.503540 -0.447531 -1.123800 8 6 0 -1.256851 -2.049860 1.004459 9 8 0 1.549771 0.660669 -1.817618 10 8 0 2.100710 -1.619436 -0.631743 11 16 0 1.975335 -0.230968 -0.817100 12 1 0 -2.716809 -1.503881 -1.199053 13 1 0 -2.962839 0.131676 -1.911418 14 1 0 -0.795617 -2.649760 1.775431 15 1 0 -1.839445 -2.636256 0.308493 16 1 0 -1.967730 2.127640 -0.930436 17 1 0 -0.561806 3.206444 0.822416 18 1 0 0.477899 1.867838 2.603051 19 1 0 0.157956 -0.604631 2.694869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875168 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469988 1.346797 7 C 4.218106 3.780141 2.485643 1.343486 2.441638 8 C 3.674961 2.441377 1.343478 2.485742 3.780261 9 O 4.098650 4.211364 4.056873 3.731695 3.595806 10 O 4.461338 3.851532 3.678147 4.235223 4.821526 11 S 3.746750 3.556561 3.573527 3.790898 3.964129 12 H 4.919059 4.219808 2.770736 2.141102 3.452288 13 H 4.877156 4.662994 3.485989 2.136910 2.701571 14 H 4.045142 2.702840 2.137895 3.486698 4.664017 15 H 4.600679 3.452206 2.141107 2.770632 4.219821 16 H 3.441638 3.922435 3.498776 2.187929 1.090777 17 H 2.184459 3.393931 3.962993 3.470901 2.133468 18 H 1.088783 2.134171 3.471051 3.962475 3.392696 19 H 2.130844 1.090385 2.186838 3.497941 3.922029 6 7 8 9 10 6 C 0.000000 7 C 3.675218 0.000000 8 C 4.218672 2.941289 0.000000 9 O 3.783730 4.258969 4.815414 0.000000 10 O 4.922171 4.776462 3.759739 2.628442 0.000000 11 S 3.950811 4.494584 4.132006 1.406114 1.406385 12 H 4.600916 1.080287 2.699081 4.824065 4.852182 13 H 4.043732 1.080175 4.021422 4.544478 5.508492 14 H 4.879032 4.021486 1.080284 5.419390 3.904454 15 H 4.919530 2.698704 1.080576 5.184289 4.176456 16 H 2.130084 2.637421 4.658399 3.913044 5.539134 17 H 1.088672 4.572704 5.305182 4.231963 5.700236 18 H 2.183471 5.304652 4.573096 4.706217 5.025782 19 H 3.442414 4.657304 2.635878 4.888832 3.983776 11 12 13 14 15 11 S 0.000000 12 H 4.876721 0.000000 13 H 5.070957 1.800844 0.000000 14 H 4.499994 3.721770 5.101577 0.000000 15 H 4.648109 2.079600 3.721755 1.800462 0.000000 16 H 4.596046 3.717690 2.436482 5.614189 4.924034 17 H 4.576122 5.560353 4.763718 5.937847 6.002801 18 H 4.283075 6.002553 5.935770 4.766077 5.560750 19 H 3.971954 4.922962 5.612432 2.436641 3.716437 16 17 18 19 16 H 0.000000 17 H 2.492575 0.000000 18 H 4.305128 2.458356 0.000000 19 H 5.012653 4.306790 2.494774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875554 0.7383514 0.6839791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6109643395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000482 0.000077 0.000487 Rot= 1.000000 -0.000007 0.000072 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129874487500E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192187 0.000032967 0.000144427 2 6 -0.000210742 0.000015322 0.000157113 3 6 -0.000091574 0.000010899 0.000096631 4 6 -0.000039448 0.000013945 0.000054463 5 6 0.000019660 0.000008531 0.000032552 6 6 -0.000057954 -0.000009737 0.000079746 7 6 -0.000049050 0.000015740 0.000053084 8 6 -0.000049901 0.000011672 0.000040573 9 8 0.000291959 -0.000102238 -0.000263557 10 8 0.000161884 0.000004930 -0.000087010 11 16 0.000270576 -0.000014692 -0.000359886 12 1 -0.000007627 0.000006035 0.000006834 13 1 0.000000276 -0.000000718 0.000004315 14 1 -0.000009890 0.000001424 0.000002712 15 1 0.000011448 0.000008607 0.000007544 16 1 0.000015918 -0.000008368 0.000008669 17 1 -0.000001234 -0.000003417 0.000006810 18 1 -0.000028960 0.000000429 0.000008003 19 1 -0.000033153 0.000008668 0.000006978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359886 RMS 0.000100600 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026683595 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.03562 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133377 1.339137 1.875183 2 6 0 -0.309673 0.004610 1.922771 3 6 0 -1.117960 -0.716195 0.923643 4 6 0 -1.746406 0.094080 -0.153259 5 6 0 -1.500243 1.546810 -0.132229 6 6 0 -0.744174 2.133052 0.815679 7 6 0 -2.507010 -0.446279 -1.119928 8 6 0 -1.260188 -2.049482 1.007584 9 8 0 1.565025 0.656375 -1.833150 10 8 0 2.109645 -1.619457 -0.636390 11 16 0 1.982543 -0.231774 -0.826165 12 1 0 -2.723941 -1.502035 -1.193046 13 1 0 -2.963425 0.132769 -1.909338 14 1 0 -0.802082 -2.649204 1.780549 15 1 0 -1.836369 -2.636587 0.306890 16 1 0 -1.959900 2.127018 -0.933404 17 1 0 -0.563398 3.206565 0.826528 18 1 0 0.459227 1.869908 2.618515 19 1 0 0.136454 -0.602105 2.711314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469660 1.473480 0.000000 4 C 2.875171 2.526283 1.487012 0.000000 5 C 2.437448 2.831760 2.526301 1.473588 0.000000 6 C 1.458055 2.438177 2.875687 2.469962 1.346792 7 C 4.218120 3.780160 2.485658 1.343487 2.441625 8 C 3.674938 2.441381 1.343477 2.485724 3.780227 9 O 4.135513 4.248086 4.084393 3.755500 3.616888 10 O 4.482458 3.878144 3.696894 4.247205 4.828118 11 S 3.773878 3.587029 3.592995 3.803162 3.971738 12 H 4.919076 4.219832 2.770756 2.141102 3.452278 13 H 4.877203 4.663034 3.486010 2.136925 2.701580 14 H 4.045119 2.702854 2.137895 3.486684 4.663977 15 H 4.600664 3.452216 2.141122 2.770627 4.219789 16 H 3.441672 3.922449 3.498763 2.187931 1.090783 17 H 2.184464 3.393912 3.962955 3.470886 2.133467 18 H 1.088778 2.134152 3.471028 3.962462 3.392713 19 H 2.130808 1.090381 2.186856 3.497944 3.922033 6 7 8 9 10 6 C 0.000000 7 C 3.675202 0.000000 8 C 4.218612 2.941282 0.000000 9 O 3.811727 4.278552 4.834590 0.000000 10 O 4.932961 4.787866 3.774036 2.628356 0.000000 11 S 3.965228 4.504264 4.145119 1.406110 1.406356 12 H 4.600903 1.080290 2.699082 4.843934 4.866951 13 H 4.043752 1.080176 4.021402 4.559258 5.516044 14 H 4.878965 4.021496 1.080279 5.439565 3.921750 15 H 4.919473 2.698708 1.080578 5.195465 4.182746 16 H 2.130098 2.637418 4.658346 3.923956 5.539449 17 H 1.088682 4.572700 5.305123 4.255296 5.707520 18 H 2.183491 5.304643 4.573085 4.744762 5.049153 19 H 3.442385 4.657317 2.635945 4.927142 4.016915 11 12 13 14 15 11 S 0.000000 12 H 4.888677 0.000000 13 H 5.076294 1.800836 0.000000 14 H 4.515868 3.721802 5.101573 0.000000 15 H 4.653067 2.079616 3.721728 1.800439 0.000000 16 H 4.595460 3.717687 2.436501 5.614123 4.923975 17 H 4.586435 5.560354 4.763750 5.937773 6.002742 18 H 4.313163 6.002545 5.935794 4.766073 5.560744 19 H 4.007361 4.922983 5.612461 2.436757 3.716504 16 17 18 19 16 H 0.000000 17 H 2.492590 0.000000 18 H 4.305161 2.458379 0.000000 19 H 5.012662 4.306759 2.494722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862375 0.7318851 0.6790690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2295184897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 0.000074 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130425032143E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181438 0.000032220 0.000132787 2 6 -0.000199953 0.000013193 0.000146970 3 6 -0.000083069 0.000009261 0.000091665 4 6 -0.000033430 0.000013199 0.000050220 5 6 0.000026444 0.000007131 0.000028951 6 6 -0.000048561 -0.000013035 0.000073743 7 6 -0.000044938 0.000014498 0.000050142 8 6 -0.000043118 0.000011417 0.000036346 9 8 0.000274923 -0.000100188 -0.000241188 10 8 0.000155284 0.000006428 -0.000083688 11 16 0.000225932 -0.000006357 -0.000334026 12 1 -0.000007139 0.000006662 0.000006616 13 1 0.000000559 -0.000001002 0.000004292 14 1 -0.000009333 0.000001407 0.000002004 15 1 0.000012382 0.000009339 0.000008315 16 1 0.000016964 -0.000009478 0.000009848 17 1 -0.000000324 -0.000004114 0.000006522 18 1 -0.000028390 0.000000150 0.000005974 19 1 -0.000032793 0.000009267 0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334026 RMS 0.000092801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031769548 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.34075 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146723 1.340656 1.886775 2 6 0 -0.324784 0.006401 1.935010 3 6 0 -1.124873 -0.715249 0.929918 4 6 0 -1.749058 0.094805 -0.149625 5 6 0 -1.498598 1.546827 -0.130949 6 6 0 -0.747783 2.133464 0.820877 7 6 0 -2.510427 -0.445007 -1.115997 8 6 0 -1.263248 -2.049139 1.010644 9 8 0 1.580368 0.652068 -1.848781 10 8 0 2.118870 -1.619368 -0.641193 11 16 0 1.989073 -0.232523 -0.835067 12 1 0 -2.731295 -1.500105 -1.186823 13 1 0 -2.963855 0.133872 -1.907252 14 1 0 -0.808375 -2.648674 1.785654 15 1 0 -1.832731 -2.636969 0.305096 16 1 0 -1.951152 2.126224 -0.936749 17 1 0 -0.564388 3.206556 0.830420 18 1 0 0.440201 1.872008 2.634181 19 1 0 0.114327 -0.599512 2.728090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469635 1.473476 0.000000 4 C 2.875161 2.526278 1.487014 0.000000 5 C 2.437474 2.831773 2.526281 1.473582 0.000000 6 C 1.458066 2.438159 2.875631 2.469931 1.346788 7 C 4.218095 3.780139 2.485670 1.343485 2.441622 8 C 3.674907 2.441395 1.343475 2.485706 3.780157 9 O 4.172693 4.285273 4.112062 3.779253 3.637523 10 O 4.503917 3.905303 3.715870 4.259214 4.834378 11 S 3.800650 3.617229 3.611767 3.814525 3.978155 12 H 4.919039 4.219799 2.770773 2.141100 3.452276 13 H 4.877212 4.663038 3.486029 2.136939 2.701605 14 H 4.045091 2.702885 2.137893 3.486670 4.663904 15 H 4.600633 3.452235 2.141138 2.770625 4.219706 16 H 3.441710 3.922464 3.498736 2.187937 1.090789 17 H 2.184471 3.393895 3.962903 3.470868 2.133467 18 H 1.088774 2.134135 3.471004 3.962434 3.392731 19 H 2.130777 1.090378 2.186878 3.497932 3.922040 6 7 8 9 10 6 C 0.000000 7 C 3.675174 0.000000 8 C 4.218517 2.941308 0.000000 9 O 3.839518 4.298273 4.853760 0.000000 10 O 4.943592 4.799475 3.788402 2.628246 0.000000 11 S 3.978748 4.513267 4.157443 1.406115 1.406333 12 H 4.600870 1.080292 2.699160 4.864204 4.882217 13 H 4.043764 1.080177 4.021408 4.574047 5.523663 14 H 4.878864 4.021531 1.080274 5.459863 3.939266 15 H 4.919367 2.698791 1.080580 5.206360 4.188810 16 H 2.130117 2.637451 4.658241 3.934027 5.539124 17 H 1.088692 4.572693 5.305018 4.278260 5.714461 18 H 2.183515 5.304582 4.573073 4.783845 5.073037 19 H 3.442362 4.657275 2.636048 4.966233 4.050970 11 12 13 14 15 11 S 0.000000 12 H 4.900242 0.000000 13 H 5.080878 1.800829 0.000000 14 H 4.531189 3.721889 5.101589 0.000000 15 H 4.656985 2.079832 3.721758 1.800416 0.000000 16 H 4.593409 3.717718 2.436578 5.614007 4.923841 17 H 4.595790 5.560343 4.763788 5.937653 6.002619 18 H 4.343240 6.002467 5.935766 4.766078 5.560730 19 H 4.042949 4.922924 5.612437 2.436929 3.716606 16 17 18 19 16 H 0.000000 17 H 2.492612 0.000000 18 H 4.305198 2.458408 0.000000 19 H 5.012673 4.306734 2.494679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1850094 0.7255918 0.6742710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8556415824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000457 0.000072 0.000488 Rot= 1.000000 -0.000006 0.000076 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130936139464E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171263 0.000031699 0.000121419 2 6 -0.000189532 0.000011229 0.000136990 3 6 -0.000075034 0.000007727 0.000086964 4 6 -0.000028034 0.000012618 0.000046228 5 6 0.000032078 0.000005924 0.000025966 6 6 -0.000040248 -0.000016089 0.000068399 7 6 -0.000041042 0.000013358 0.000047276 8 6 -0.000036792 0.000011391 0.000032338 9 8 0.000258583 -0.000098317 -0.000218963 10 8 0.000148678 0.000008111 -0.000080288 11 16 0.000185901 0.000000394 -0.000310817 12 1 -0.000006619 0.000007314 0.000006384 13 1 0.000000807 -0.000001274 0.000004276 14 1 -0.000008798 0.000001400 0.000001319 15 1 0.000013270 0.000010116 0.000009140 16 1 0.000017854 -0.000010574 0.000011124 17 1 0.000000457 -0.000004807 0.000006314 18 1 -0.000027847 -0.000000111 0.000003947 19 1 -0.000032419 0.000009891 0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310817 RMS 0.000085694 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037603936 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.64589 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160183 1.342175 1.898450 2 6 0 -0.340140 0.008214 1.947394 3 6 0 -1.131695 -0.714326 0.936206 4 6 0 -1.751485 0.095496 -0.146044 5 6 0 -1.496414 1.546740 -0.129863 6 6 0 -0.751025 2.133795 0.825957 7 6 0 -2.513784 -0.443713 -1.112014 8 6 0 -1.266010 -2.048822 1.013633 9 8 0 1.595773 0.647760 -1.864458 10 8 0 2.128383 -1.619178 -0.646142 11 16 0 1.994929 -0.233234 -0.843816 12 1 0 -2.738851 -1.498086 -1.180403 13 1 0 -2.964126 0.134988 -1.905162 14 1 0 -0.814468 -2.648162 1.790734 15 1 0 -1.828507 -2.637392 0.303112 16 1 0 -1.941509 2.125258 -0.940443 17 1 0 -0.564793 3.206421 0.834104 18 1 0 0.420823 1.874150 2.650020 19 1 0 0.091589 -0.596844 2.745161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469605 1.473474 0.000000 4 C 2.875135 2.526261 1.487016 0.000000 5 C 2.437502 2.831789 2.526251 1.473578 0.000000 6 C 1.458081 2.438144 2.875563 2.469892 1.346785 7 C 4.218024 3.780071 2.485680 1.343482 2.441632 8 C 3.674862 2.441422 1.343471 2.485686 3.780044 9 O 4.210116 4.322846 4.139817 3.802904 3.657677 10 O 4.525715 3.932993 3.735063 4.271251 4.840324 11 S 3.827068 3.647149 3.629836 3.824993 3.983404 12 H 4.918938 4.219700 2.770787 2.141097 3.452282 13 H 4.877178 4.663000 3.486045 2.136951 2.701650 14 H 4.045056 2.702935 2.137890 3.486656 4.663791 15 H 4.600582 3.452264 2.141153 2.770623 4.219563 16 H 3.441752 3.922481 3.498692 2.187947 1.090794 17 H 2.184481 3.393879 3.962835 3.470847 2.133469 18 H 1.088772 2.134120 3.470977 3.962386 3.392749 19 H 2.130751 1.090375 2.186903 3.497902 3.922049 6 7 8 9 10 6 C 0.000000 7 C 3.675132 0.000000 8 C 4.218378 2.941375 0.000000 9 O 3.867052 4.318095 4.872860 0.000000 10 O 4.954076 4.811286 3.802808 2.628113 0.000000 11 S 3.991394 4.521584 4.168956 1.406125 1.406316 12 H 4.600814 1.080294 2.699326 4.884829 4.897965 13 H 4.043768 1.080180 4.021441 4.588821 5.531355 14 H 4.878723 4.021594 1.080271 5.480219 3.956961 15 H 4.919203 2.698965 1.080582 5.216923 4.194619 16 H 2.130139 2.637526 4.658074 3.943243 5.538180 17 H 1.088703 4.572681 5.304857 4.300817 5.721077 18 H 2.183541 5.304461 4.573060 4.823387 5.097429 19 H 3.442344 4.657168 2.636191 5.006016 4.085906 11 12 13 14 15 11 S 0.000000 12 H 4.911396 0.000000 13 H 5.084710 1.800821 0.000000 14 H 4.545926 3.722040 5.101628 0.000000 15 H 4.659837 2.080279 3.721854 1.800392 0.000000 16 H 4.589920 3.717789 2.436720 5.613830 4.923619 17 H 4.604217 5.560319 4.763830 5.937476 6.002422 18 H 4.373302 6.002305 5.935677 4.766091 5.560708 19 H 4.078685 4.922772 5.612351 2.437165 3.716747 16 17 18 19 16 H 0.000000 17 H 2.492644 0.000000 18 H 4.305240 2.458442 0.000000 19 H 5.012684 4.306716 2.494646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838804 0.7194713 0.6695845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4896656665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 0.000077 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131410411689E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161666 0.000031384 0.000110376 2 6 -0.000179532 0.000009414 0.000127218 3 6 -0.000067482 0.000006294 0.000082546 4 6 -0.000023228 0.000012178 0.000042482 5 6 0.000036674 0.000004904 0.000023533 6 6 -0.000032949 -0.000018924 0.000063659 7 6 -0.000037345 0.000012304 0.000044490 8 6 -0.000030947 0.000011585 0.000028577 9 8 0.000242681 -0.000096392 -0.000197094 10 8 0.000142014 0.000010029 -0.000076862 11 16 0.000150649 0.000005430 -0.000290041 12 1 -0.000006073 0.000007984 0.000006138 13 1 0.000001025 -0.000001538 0.000004266 14 1 -0.000008294 0.000001400 0.000000664 15 1 0.000014112 0.000010932 0.000010011 16 1 0.000018610 -0.000011657 0.000012479 17 1 0.000001122 -0.000005493 0.000006175 18 1 -0.000027336 -0.000000358 0.000001929 19 1 -0.000032035 0.000010525 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290041 RMS 0.000079236 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044173939 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 14.95102 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166857 1.284069 1.599764 2 6 0 0.235310 -0.102415 1.458015 3 6 0 -0.822414 -0.804774 0.698463 4 6 0 -1.466848 -0.001712 -0.374212 5 6 0 -0.929216 1.378431 -0.532217 6 6 0 -0.440628 2.051840 0.597652 7 6 0 -2.454763 -0.449403 -1.160307 8 6 0 -1.162400 -2.072345 0.974940 9 8 0 0.726347 0.820157 -1.191199 10 8 0 1.835475 -1.510976 -0.615829 11 16 0 1.568412 -0.122713 -0.414340 12 1 0 -2.878834 -1.441112 -1.076109 13 1 0 -2.908919 0.140555 -1.943549 14 1 0 -0.690292 -2.656689 1.750817 15 1 0 -1.926772 -2.617420 0.442201 16 1 0 -1.229544 1.933384 -1.423857 17 1 0 -0.396494 3.134839 0.621209 18 1 0 0.686075 1.778554 2.421455 19 1 0 0.779531 -0.700076 2.189891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.480779 1.479530 0.000000 4 C 2.866847 2.502907 1.486888 0.000000 5 C 2.399089 2.740447 2.508458 1.489566 0.000000 6 C 1.400978 2.416180 2.883776 2.492935 1.403140 7 C 4.182800 3.769948 2.499175 1.339533 2.462269 8 C 3.663720 2.463246 1.341181 2.490065 3.772765 9 O 2.884045 2.847910 2.934260 2.480532 1.867301 10 O 3.937691 2.974122 3.048025 3.638900 3.999897 11 S 2.828428 2.298541 2.723892 3.037937 2.916415 12 H 4.884992 4.232232 2.789784 2.135002 3.470829 13 H 4.829399 4.638518 3.496766 2.136030 2.728262 14 H 4.035727 2.732542 2.134126 3.488221 4.642361 15 H 4.576554 3.468678 2.137981 2.778487 4.232190 16 H 3.393204 3.820401 3.488195 2.214196 1.092333 17 H 2.168014 3.402827 3.963322 3.460415 2.167753 18 H 1.090540 2.160890 3.452220 3.952237 3.390198 19 H 2.158808 1.090421 2.191243 3.479735 3.827516 6 7 8 9 10 6 C 0.000000 7 C 3.661062 0.000000 8 C 4.203832 2.977150 0.000000 9 O 2.465534 3.425230 4.077510 0.000000 10 O 4.398503 4.453037 3.439903 2.644881 0.000000 11 S 3.128746 4.104770 3.631598 1.483775 1.428003 12 H 4.576793 1.081856 2.747982 4.257219 4.737240 13 H 4.025316 1.080637 4.057689 3.773996 5.196120 14 H 4.854107 4.057106 1.079966 4.769777 3.645979 15 H 4.902527 2.747199 1.079436 4.639393 4.061791 16 H 2.173228 2.692266 4.669540 2.262502 4.680904 17 H 1.084154 4.500785 5.275083 3.146958 5.300522 18 H 2.161111 5.259057 4.509843 3.737835 4.622468 19 H 3.405444 4.663402 2.670266 3.707520 3.105581 11 12 13 14 15 11 S 0.000000 12 H 4.685522 0.000000 13 H 4.738595 1.804170 0.000000 14 H 4.026249 3.776089 5.137628 0.000000 15 H 4.378760 2.143685 3.776618 1.800805 0.000000 16 H 3.615967 3.772043 2.510899 5.606970 4.967707 17 H 3.942697 5.475603 4.675040 5.907971 5.955021 18 H 3.526339 5.942035 5.887298 4.692069 5.483521 19 H 2.781672 4.959790 5.603271 2.486261 3.748960 16 17 18 19 16 H 0.000000 17 H 2.513913 0.000000 18 H 4.298836 2.500470 0.000000 19 H 4.902109 4.307014 2.491177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2980645 1.1072440 0.9393382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8862443364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= 0.018476 -0.004381 -0.014414 Rot= 0.999996 0.000929 -0.002614 0.000953 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907735571712E-02 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-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 -0.000258844 0.001373742 -0.000541855 2 6 0.002870625 -0.001056810 -0.003518433 3 6 0.000015934 -0.000187832 0.000060257 4 6 0.000019364 -0.000353556 -0.000209954 5 6 0.005358833 -0.002581833 -0.003280481 6 6 0.001066268 -0.000008965 0.001272195 7 6 -0.000149258 0.000214534 0.000115773 8 6 -0.000116219 -0.000010687 0.000181410 9 8 -0.006078507 0.002685147 0.001581805 10 8 -0.000650363 0.000029044 -0.000071825 11 16 -0.001612451 0.000027247 0.004308720 12 1 -0.000085732 0.000064857 0.000067126 13 1 0.000028057 0.000002187 -0.000019856 14 1 0.000010846 -0.000006320 0.000000103 15 1 -0.000038243 0.000006795 0.000047694 16 1 0.000161585 -0.000034329 -0.000099968 17 1 -0.000319658 -0.000080751 0.000073200 18 1 -0.000280831 -0.000108624 0.000124573 19 1 0.000058593 0.000026152 -0.000090488 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078507 RMS 0.001577070 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 = 0.000007116 at pt 41 Maximum DWI gradient std dev = 0.040469380 at pt 35 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 0.30510 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165787 1.288657 1.597382 2 6 0 0.247773 -0.105641 1.442728 3 6 0 -0.822568 -0.805483 0.698743 4 6 0 -1.466633 -0.003383 -0.374825 5 6 0 -0.905449 1.367961 -0.545458 6 6 0 -0.436505 2.051175 0.602080 7 6 0 -2.455608 -0.448623 -1.159999 8 6 0 -1.162998 -2.072583 0.975655 9 8 0 0.706838 0.828414 -1.185702 10 8 0 1.833420 -1.511163 -0.616097 11 16 0 1.565571 -0.122278 -0.407511 12 1 0 -2.883559 -1.438665 -1.072518 13 1 0 -2.907541 0.140600 -1.945099 14 1 0 -0.689634 -2.657103 1.750548 15 1 0 -1.928666 -2.617190 0.444623 16 1 0 -1.218369 1.930523 -1.429079 17 1 0 -0.412842 3.134401 0.625306 18 1 0 0.673536 1.774805 2.430945 19 1 0 0.782900 -0.698967 2.184818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405242 0.000000 3 C 2.483912 1.479501 0.000000 4 C 2.867710 2.500629 1.486853 0.000000 5 C 2.396998 2.730258 2.505746 1.491518 0.000000 6 C 1.390976 2.413872 2.884247 2.497341 1.415462 7 C 4.182464 3.768302 2.499818 1.338958 2.465894 8 C 3.667445 2.465218 1.340939 2.489494 3.770605 9 O 2.872301 2.826985 2.925720 2.464424 1.816725 10 O 3.939477 2.954409 3.046484 3.636202 3.974387 11 S 2.823071 2.271619 2.719150 3.034711 2.888907 12 H 4.885199 4.231863 2.790336 2.134126 3.473883 13 H 4.828307 4.636164 3.497439 2.136049 2.733821 14 H 4.040325 2.735588 2.133650 3.487573 4.638896 15 H 4.579436 3.470013 2.137829 2.777942 4.231863 16 H 3.389299 3.813504 3.488554 2.216546 1.093243 17 H 2.164836 3.406239 3.961812 3.457806 2.175698 18 H 1.090402 2.166546 3.449165 3.951534 3.393773 19 H 2.162536 1.090456 2.190272 3.477932 3.818000 6 7 8 9 10 6 C 0.000000 7 C 3.664791 0.000000 8 C 4.203894 2.978104 0.000000 9 O 2.449192 3.410653 4.072289 0.000000 10 O 4.396222 4.452031 3.439097 2.658432 0.000000 11 S 3.122736 4.103977 3.627938 1.498939 1.429774 12 H 4.579447 1.082117 2.749035 4.247754 4.739564 13 H 4.030438 1.080652 4.058621 3.756795 5.193387 14 H 4.852930 4.057996 1.079906 4.766605 3.644172 15 H 4.903567 2.748665 1.079277 4.634224 4.062230 16 H 2.179788 2.695089 4.670189 2.231658 4.671141 17 H 1.083734 4.494249 5.272397 3.138632 5.307358 18 H 2.157155 5.256430 4.504789 3.738569 4.628973 19 H 3.399307 4.662447 2.671220 3.701227 3.099739 11 12 13 14 15 11 S 0.000000 12 H 4.687203 0.000000 13 H 4.737300 1.804453 0.000000 14 H 4.021008 3.777248 5.138487 0.000000 15 H 4.377261 2.145334 3.778144 1.800621 0.000000 16 H 3.606648 3.775106 2.514637 5.606772 4.969605 17 H 3.948011 5.468088 4.668335 5.906293 5.950729 18 H 3.528666 5.937472 5.885958 4.686468 5.477824 19 H 2.768631 4.959871 5.601825 2.488221 3.749727 16 17 18 19 16 H 0.000000 17 H 2.513702 0.000000 18 H 4.301551 2.507798 0.000000 19 H 4.896892 4.307736 2.488391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2997940 1.1123250 0.9418591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1639893416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000201 -0.000031 0.000090 Rot= 1.000000 -0.000020 0.000043 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754471982725E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 -0.000408380 0.002487315 -0.000964786 2 6 0.006405636 -0.001867305 -0.007847748 3 6 -0.000121696 -0.000391295 0.000138894 4 6 0.000028228 -0.000801439 -0.000345761 5 6 0.012129985 -0.005476871 -0.006920448 6 6 0.002057425 -0.000090253 0.002278159 7 6 -0.000397950 0.000407780 0.000200819 8 6 -0.000278130 -0.000080373 0.000379539 9 8 -0.013475372 0.005895997 0.003354665 10 8 -0.001406639 -0.000123246 -0.000189227 11 16 -0.003603141 0.000311551 0.009629177 12 1 -0.000197073 0.000119872 0.000147290 13 1 0.000065065 -0.000000623 -0.000058019 14 1 0.000031326 -0.000022688 -0.000008858 15 1 -0.000088010 0.000009205 0.000098401 16 1 0.000437649 -0.000118251 -0.000187286 17 1 -0.000726299 -0.000102825 0.000169388 18 1 -0.000599380 -0.000214283 0.000353109 19 1 0.000146754 0.000057734 -0.000227308 ------------------------------------------------------------------- Cartesian Forces: Max 0.013475372 RMS 0.003470016 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 = 0.000004259 at pt 70 Maximum DWI gradient std dev = 0.011289133 at pt 67 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.61017 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164897 1.293332 1.595359 2 6 0 0.260187 -0.109034 1.427454 3 6 0 -0.822921 -0.806166 0.699057 4 6 0 -1.466630 -0.004938 -0.375343 5 6 0 -0.881832 1.357416 -0.558705 6 6 0 -0.432518 2.050747 0.606522 7 6 0 -2.456437 -0.447884 -1.159668 8 6 0 -1.163566 -2.072809 0.976365 9 8 0 0.687256 0.837067 -1.181097 10 8 0 1.831408 -1.511515 -0.616391 11 16 0 1.563016 -0.122016 -0.400447 12 1 0 -2.888097 -1.436291 -1.069192 13 1 0 -2.906144 0.140618 -1.946594 14 1 0 -0.688911 -2.657589 1.750220 15 1 0 -1.930509 -2.616980 0.446915 16 1 0 -1.208615 1.927941 -1.433501 17 1 0 -0.429865 3.133803 0.629367 18 1 0 0.660464 1.770695 2.440835 19 1 0 0.786190 -0.697902 2.179787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415593 0.000000 3 C 2.487374 1.479755 0.000000 4 C 2.868981 2.498562 1.486830 0.000000 5 C 2.395776 2.720204 2.503302 1.493860 0.000000 6 C 1.381442 2.412141 2.884948 2.501857 1.428407 7 C 4.182511 3.766705 2.500320 1.338314 2.469745 8 C 3.671358 2.467178 1.340643 2.488986 3.768588 9 O 2.861774 2.807497 2.918189 2.448967 1.766401 10 O 3.941607 2.934790 3.045223 3.633860 3.949147 11 S 2.818012 2.244717 2.714712 3.032011 2.862000 12 H 4.885841 4.231612 2.790827 2.133252 3.477139 13 H 4.827575 4.633808 3.497955 2.135934 2.739466 14 H 4.045089 2.738630 2.133230 3.487037 4.635582 15 H 4.582596 3.471368 2.137610 2.777419 4.231645 16 H 3.385743 3.806798 3.488825 2.218624 1.094328 17 H 2.161994 3.410148 3.960139 3.454854 2.184340 18 H 1.090088 2.172681 3.445930 3.950729 3.398046 19 H 2.166235 1.090619 2.189411 3.476218 3.808670 6 7 8 9 10 6 C 0.000000 7 C 3.668628 0.000000 8 C 4.204156 2.979016 0.000000 9 O 2.433617 3.396228 4.067870 0.000000 10 O 4.394381 4.451075 3.438283 2.672792 0.000000 11 S 3.117216 4.103487 3.624286 1.515325 1.431564 12 H 4.582283 1.082342 2.750175 4.238376 4.741773 13 H 4.035569 1.080659 4.059498 3.739459 5.190701 14 H 4.852032 4.058866 1.079869 4.764355 3.642299 15 H 4.904807 2.750034 1.079185 4.629640 4.062596 16 H 2.186115 2.697515 4.670705 2.201826 4.662538 17 H 1.083300 4.487329 5.269491 3.130612 5.314532 18 H 2.153542 5.253645 4.499365 3.740424 4.635800 19 H 3.393447 4.661448 2.672105 3.696142 3.094037 11 12 13 14 15 11 S 0.000000 12 H 4.689023 0.000000 13 H 4.736342 1.804661 0.000000 14 H 4.015678 3.778501 5.139311 0.000000 15 H 4.375795 2.146993 3.779563 1.800505 0.000000 16 H 3.598813 3.777756 2.517815 5.606537 4.971258 17 H 3.953789 5.460198 4.661190 5.904544 5.946152 18 H 3.531265 5.932734 5.884503 4.680541 5.471796 19 H 2.755487 4.959987 5.600310 2.490146 3.750488 16 17 18 19 16 H 0.000000 17 H 2.513161 0.000000 18 H 4.304493 2.515611 0.000000 19 H 4.891845 4.308660 2.485543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012920 1.1170971 0.9441705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4214794515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000227 -0.000035 0.000099 Rot= 1.000000 -0.000026 0.000044 -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) = 0.483486264835E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=7.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444189 0.003514404 -0.001217455 2 6 0.009985129 -0.002677225 -0.012261248 3 6 -0.000358633 -0.000576592 0.000217793 4 6 -0.000053642 -0.001203710 -0.000427338 5 6 0.018861076 -0.008375858 -0.010471298 6 6 0.002950327 -0.000103308 0.003174791 7 6 -0.000660608 0.000588757 0.000298912 8 6 -0.000430341 -0.000145484 0.000596929 9 8 -0.020872078 0.009390657 0.004438897 10 8 -0.002186306 -0.000397941 -0.000338515 11 16 -0.005233724 0.000406785 0.015456875 12 1 -0.000303781 0.000178234 0.000218291 13 1 0.000103175 -0.000003400 -0.000094552 14 1 0.000055068 -0.000041649 -0.000020575 15 1 -0.000137660 0.000013735 0.000150782 16 1 0.000613864 -0.000180539 -0.000244543 17 1 -0.001179447 -0.000128407 0.000264592 18 1 -0.000946888 -0.000338605 0.000618045 19 1 0.000238656 0.000080146 -0.000360383 ------------------------------------------------------------------- Cartesian Forces: Max 0.020872078 RMS 0.005376987 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 = 0.000004341 at pt 26 Maximum DWI gradient std dev = 0.006970774 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 0.91528 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164275 1.297732 1.593735 2 6 0 0.272737 -0.112384 1.412024 3 6 0 -0.823420 -0.806856 0.699318 4 6 0 -1.466727 -0.006425 -0.375820 5 6 0 -0.858284 1.346933 -0.571761 6 6 0 -0.428807 2.050465 0.610603 7 6 0 -2.457287 -0.447143 -1.159293 8 6 0 -1.164112 -2.073011 0.977134 9 8 0 0.667709 0.845964 -1.177279 10 8 0 1.829327 -1.511961 -0.616737 11 16 0 1.560621 -0.121829 -0.393043 12 1 0 -2.892708 -1.433814 -1.065949 13 1 0 -2.904625 0.140627 -1.948104 14 1 0 -0.688059 -2.658188 1.749814 15 1 0 -1.932501 -2.616694 0.449294 16 1 0 -1.200024 1.925433 -1.437208 17 1 0 -0.447775 3.132923 0.633383 18 1 0 0.646670 1.766068 2.451196 19 1 0 0.789880 -0.696929 2.174334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425906 0.000000 3 C 2.490946 1.480474 0.000000 4 C 2.870565 2.496668 1.486760 0.000000 5 C 2.395292 2.710022 2.501133 1.496721 0.000000 6 C 1.372917 2.410883 2.885805 2.506213 1.441316 7 C 4.182863 3.765205 2.500670 1.337637 2.474008 8 C 3.675148 2.469357 1.340299 2.488541 3.766779 9 O 2.852377 2.789072 2.911511 2.434075 1.716472 10 O 3.943724 2.915074 3.044051 3.631619 3.924099 11 S 2.812867 2.217431 2.710381 3.029595 2.835542 12 H 4.886759 4.231616 2.791272 2.132402 3.480756 13 H 4.827179 4.631426 3.498282 2.135708 2.745361 14 H 4.049708 2.741961 2.132908 3.486616 4.632460 15 H 4.585732 3.472966 2.137308 2.776916 4.231647 16 H 3.382593 3.799980 3.488836 2.220305 1.095649 17 H 2.159817 3.414299 3.958196 3.451415 2.193320 18 H 1.089625 2.179056 3.442409 3.949709 3.402768 19 H 2.169596 1.090984 2.188720 3.474530 3.799323 6 7 8 9 10 6 C 0.000000 7 C 3.672235 0.000000 8 C 4.204530 2.979944 0.000000 9 O 2.418613 3.382018 4.064169 0.000000 10 O 4.392768 4.450086 3.437423 2.687634 0.000000 11 S 3.111910 4.103236 3.620589 1.532625 1.433426 12 H 4.584958 1.082508 2.751510 4.229226 4.743998 13 H 4.040314 1.080651 4.060368 3.721994 5.187860 14 H 4.851435 4.059778 1.079858 4.762883 3.640279 15 H 4.906066 2.751346 1.079179 4.625671 4.063030 16 H 2.191789 2.699457 4.670963 2.172842 4.654656 17 H 1.082864 4.479811 5.266218 3.122977 5.321931 18 H 2.150655 5.250570 4.493364 3.743376 4.642883 19 H 3.388012 4.660425 2.673009 3.691714 3.087848 11 12 13 14 15 11 S 0.000000 12 H 4.691081 0.000000 13 H 4.735558 1.804772 0.000000 14 H 4.010176 3.779960 5.140148 0.000000 15 H 4.374447 2.148759 3.780920 1.800475 0.000000 16 H 3.592036 3.779888 2.520360 5.606140 4.972558 17 H 3.959876 5.451653 4.653388 5.902637 5.941077 18 H 3.534000 5.927627 5.882822 4.674129 5.465193 19 H 2.741570 4.960231 5.598693 2.492199 3.751349 16 17 18 19 16 H 0.000000 17 H 2.512222 0.000000 18 H 4.307594 2.523994 0.000000 19 H 4.886690 4.309766 2.482643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3026899 1.1216473 0.9463419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6680793703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000252 -0.000042 0.000106 Rot= 1.000000 -0.000031 0.000043 -0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106199206726E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297757 0.004066423 -0.001212669 2 6 0.013076336 -0.003267611 -0.016030771 3 6 -0.000574133 -0.000744974 0.000192632 4 6 -0.000099831 -0.001498225 -0.000508398 5 6 0.024153011 -0.010611987 -0.013148686 6 6 0.003471829 -0.000080109 0.003598241 7 6 -0.000909093 0.000774431 0.000423577 8 6 -0.000546009 -0.000176060 0.000852394 9 8 -0.026667394 0.012279558 0.004647596 10 8 -0.002965482 -0.000609726 -0.000533335 11 16 -0.006461371 0.000459935 0.020974454 12 1 -0.000409190 0.000239331 0.000282587 13 1 0.000144756 -0.000003125 -0.000128304 14 1 0.000083867 -0.000062492 -0.000035747 15 1 -0.000194538 0.000028529 0.000213059 16 1 0.000706691 -0.000232352 -0.000264600 17 1 -0.001598724 -0.000176034 0.000336144 18 1 -0.001271225 -0.000473571 0.000858549 19 1 0.000358259 0.000088057 -0.000516721 ------------------------------------------------------------------- Cartesian Forces: Max 0.026667394 RMS 0.006931166 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 = 0.000008492 at pt 27 Maximum DWI gradient std dev = 0.005789975 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 1.22040 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163963 1.301624 1.592483 2 6 0 0.285631 -0.115575 1.396228 3 6 0 -0.823984 -0.807581 0.699444 4 6 0 -1.466814 -0.007870 -0.376311 5 6 0 -0.834896 1.336637 -0.584477 6 6 0 -0.425458 2.050233 0.614126 7 6 0 -2.458198 -0.446349 -1.158848 8 6 0 -1.164645 -2.073173 0.978024 9 8 0 0.648356 0.854947 -1.174263 10 8 0 1.827070 -1.512414 -0.617173 11 16 0 1.558278 -0.121646 -0.385145 12 1 0 -2.897660 -1.431063 -1.062592 13 1 0 -2.902894 0.140659 -1.949689 14 1 0 -0.687007 -2.658918 1.749311 15 1 0 -1.934841 -2.616225 0.452011 16 1 0 -1.192327 1.922867 -1.440324 17 1 0 -0.466762 3.131602 0.637340 18 1 0 0.631977 1.760742 2.462071 19 1 0 0.794442 -0.696122 2.167971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435887 0.000000 3 C 2.494454 1.481764 0.000000 4 C 2.872344 2.494907 1.486613 0.000000 5 C 2.395433 2.699573 2.499249 1.500118 0.000000 6 C 1.365656 2.409991 2.886729 2.510214 1.453790 7 C 4.183416 3.763832 2.500880 1.336964 2.478720 8 C 3.678589 2.471920 1.339918 2.488174 3.765230 9 O 2.844124 2.771445 2.905609 2.419737 1.667306 10 O 3.945543 2.894991 3.042754 3.629233 3.899259 11 S 2.807281 2.189282 2.705922 3.027244 2.809556 12 H 4.887794 4.231979 2.791708 2.131614 3.484789 13 H 4.827053 4.628986 3.498419 2.135394 2.751506 14 H 4.053966 2.745776 2.132705 3.486319 4.629568 15 H 4.588595 3.474953 2.136919 2.776452 4.231939 16 H 3.379850 3.792840 3.488500 2.221534 1.097222 17 H 2.158456 3.418503 3.955834 3.447300 2.202330 18 H 1.089041 2.185531 3.438453 3.948332 3.407791 19 H 2.172482 1.091563 2.188217 3.472800 3.789831 6 7 8 9 10 6 C 0.000000 7 C 3.675376 0.000000 8 C 4.204914 2.980950 0.000000 9 O 2.404188 3.368128 4.061182 0.000000 10 O 4.391176 4.448981 3.436490 2.702612 0.000000 11 S 3.106575 4.103186 3.616766 1.550613 1.435381 12 H 4.587219 1.082614 2.753137 4.220490 4.746376 13 H 4.044417 1.080630 4.061289 3.704440 5.184671 14 H 4.851098 4.060784 1.079869 4.762113 3.638035 15 H 4.907174 2.752660 1.079258 4.622414 4.063684 16 H 2.196605 2.700897 4.670922 2.144611 4.647094 17 H 1.082406 4.471448 5.262394 3.115855 5.329385 18 H 2.148692 5.247047 4.486553 3.747487 4.650112 19 H 3.383054 4.659376 2.673998 3.687504 3.080532 11 12 13 14 15 11 S 0.000000 12 H 4.693494 0.000000 13 H 4.734835 1.804793 0.000000 14 H 4.004367 3.781721 5.141049 0.000000 15 H 4.373287 2.150733 3.782288 1.800527 0.000000 16 H 3.585982 3.781492 2.522252 5.605521 4.973492 17 H 3.966092 5.442145 4.644696 5.900433 5.935244 18 H 3.536674 5.921926 5.880784 4.667027 5.457724 19 H 2.726146 4.960674 5.596930 2.494501 3.752373 16 17 18 19 16 H 0.000000 17 H 2.510811 0.000000 18 H 4.310807 2.533008 0.000000 19 H 4.881203 4.311025 2.479732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3041079 1.1260424 0.9484301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9108921847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 0.000041 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346433923073E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.15D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004883 0.003950790 -0.001032394 2 6 0.015332303 -0.003480790 -0.018730333 3 6 -0.000662614 -0.000884073 0.000026262 4 6 -0.000038044 -0.001659778 -0.000606431 5 6 0.026972673 -0.011716862 -0.014406850 6 6 0.003516686 -0.000120778 0.003432375 7 6 -0.001129994 0.000972361 0.000568705 8 6 -0.000616079 -0.000152610 0.001144680 9 8 -0.029655478 0.013887450 0.003933699 10 8 -0.003725390 -0.000637606 -0.000774714 11 16 -0.007298746 0.000610686 0.025564494 12 1 -0.000510121 0.000302413 0.000341611 13 1 0.000187014 0.000001524 -0.000157393 14 1 0.000117156 -0.000082133 -0.000053065 15 1 -0.000260471 0.000056721 0.000290011 16 1 0.000719748 -0.000269606 -0.000253678 17 1 -0.001923682 -0.000246269 0.000376020 18 1 -0.001529704 -0.000608482 0.001031812 19 1 0.000509625 0.000077042 -0.000694811 ------------------------------------------------------------------- Cartesian Forces: Max 0.029655478 RMS 0.007880103 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 = 0.000010615 at pt 28 Maximum DWI gradient std dev = 0.004919534 at pt 25 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 1.52550 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163963 1.304862 1.591513 2 6 0 0.299128 -0.118560 1.379761 3 6 0 -0.824508 -0.808363 0.699362 4 6 0 -1.466799 -0.009293 -0.376862 5 6 0 -0.811956 1.326665 -0.596711 6 6 0 -0.422513 2.049936 0.617025 7 6 0 -2.459215 -0.445437 -1.158304 8 6 0 -1.165179 -2.073270 0.979113 9 8 0 0.629481 0.863839 -1.172182 10 8 0 1.824496 -1.512779 -0.617743 11 16 0 1.555898 -0.121406 -0.376533 12 1 0 -2.903224 -1.427858 -1.058913 13 1 0 -2.900874 0.140758 -1.951412 14 1 0 -0.685668 -2.659785 1.748683 15 1 0 -1.937743 -2.615453 0.455370 16 1 0 -1.185420 1.920202 -1.442952 17 1 0 -0.487080 3.129653 0.641286 18 1 0 0.616148 1.754477 2.473506 19 1 0 0.800331 -0.695561 2.160208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445420 0.000000 3 C 2.497745 1.483688 0.000000 4 C 2.874176 2.493223 1.486374 0.000000 5 C 2.396084 2.688797 2.497661 1.503974 0.000000 6 C 1.359675 2.409338 2.887604 2.513716 1.465586 7 C 4.184030 3.762590 2.500981 1.336324 2.483787 8 C 3.681498 2.474996 1.339517 2.487900 3.763980 9 O 2.837115 2.754388 2.900521 2.406094 1.619604 10 O 3.946807 2.874128 3.041083 3.626447 3.874760 11 S 2.800880 2.159640 2.701072 3.024775 2.784263 12 H 4.888778 4.232783 2.792197 2.130924 3.489187 13 H 4.827078 4.626443 3.498389 2.135016 2.757747 14 H 4.057709 2.750227 2.132630 3.486146 4.626943 15 H 4.590954 3.477436 2.136445 2.776052 4.232560 16 H 3.377493 3.785253 3.487812 2.222312 1.099038 17 H 2.157928 3.422625 3.952873 3.442304 2.211096 18 H 1.088364 2.192042 3.433836 3.946410 3.413025 19 H 2.174872 1.092351 2.187898 3.470960 3.780142 6 7 8 9 10 6 C 0.000000 7 C 3.677885 0.000000 8 C 4.205174 2.982100 0.000000 9 O 2.390561 3.354764 4.059000 0.000000 10 O 4.389378 4.447652 3.435441 2.717310 0.000000 11 S 3.100966 4.103327 3.612728 1.569080 1.437444 12 H 4.588872 1.082669 2.755160 4.212447 4.749019 13 H 4.047728 1.080605 4.062331 3.686930 5.180924 14 H 4.850914 4.061942 1.079892 4.762036 3.635453 15 H 4.907943 2.754059 1.079409 4.620069 4.064714 16 H 2.200537 2.701819 4.670613 2.117330 4.639603 17 H 1.081918 4.461963 5.257790 3.109548 5.336733 18 H 2.147705 5.242855 4.478614 3.752926 4.657347 19 H 3.378537 4.658296 2.675126 3.683170 3.071445 11 12 13 14 15 11 S 0.000000 12 H 4.696406 0.000000 13 H 4.734108 1.804748 0.000000 14 H 3.998065 3.783886 5.142069 0.000000 15 H 4.372397 2.153042 3.783770 1.800642 0.000000 16 H 3.580535 3.782570 2.523437 5.604691 4.974111 17 H 3.972292 5.431329 4.634865 5.897742 5.928341 18 H 3.539038 5.915338 5.878217 4.658949 5.448992 19 H 2.708429 4.961383 5.594976 2.497143 3.753599 16 17 18 19 16 H 0.000000 17 H 2.508884 0.000000 18 H 4.314134 2.542687 0.000000 19 H 4.875262 4.312403 2.476846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3056696 1.1303326 0.9504787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1549997909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 0.000037 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832645199017E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=1.35D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340163 0.003231053 -0.000830963 2 6 0.016600365 -0.003328355 -0.020213171 3 6 -0.000552607 -0.000981753 -0.000266414 4 6 0.000132842 -0.001690497 -0.000713066 5 6 0.026755882 -0.011507655 -0.014095168 6 6 0.003132577 -0.000289249 0.002832024 7 6 -0.001317554 0.001181143 0.000720579 8 6 -0.000642305 -0.000063686 0.001462165 9 8 -0.029251711 0.013904926 0.002328723 10 8 -0.004456015 -0.000433406 -0.001051057 11 16 -0.007706930 0.000903525 0.028894253 12 1 -0.000598541 0.000363519 0.000393275 13 1 0.000223562 0.000011225 -0.000178530 14 1 0.000153133 -0.000096213 -0.000069798 15 1 -0.000332644 0.000097303 0.000382074 16 1 0.000655066 -0.000282537 -0.000219403 17 1 -0.002117637 -0.000333067 0.000388911 18 1 -0.001695141 -0.000733854 0.001112017 19 1 0.000677497 0.000047579 -0.000876451 ------------------------------------------------------------------- Cartesian Forces: Max 0.029251711 RMS 0.008127467 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 = 0.000011152 at pt 19 Maximum DWI gradient std dev = 0.004635201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83057 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164265 1.307315 1.590678 2 6 0 0.313559 -0.121346 1.362205 3 6 0 -0.824855 -0.809232 0.698978 4 6 0 -1.466609 -0.010718 -0.377515 5 6 0 -0.790028 1.317219 -0.608295 6 6 0 -0.420013 2.049431 0.619321 7 6 0 -2.460400 -0.444327 -1.157617 8 6 0 -1.165726 -2.073257 0.980503 9 8 0 0.611559 0.872411 -1.171339 10 8 0 1.821408 -1.512948 -0.618511 11 16 0 1.553416 -0.121043 -0.366891 12 1 0 -2.909699 -1.423994 -1.054697 13 1 0 -2.898497 0.140984 -1.953322 14 1 0 -0.683918 -2.660781 1.747904 15 1 0 -1.941483 -2.614212 0.459788 16 1 0 -1.179404 1.917497 -1.445155 17 1 0 -0.509066 3.126852 0.645367 18 1 0 0.598872 1.746920 2.485545 19 1 0 0.808052 -0.695351 2.150502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454497 0.000000 3 C 2.500652 1.486286 0.000000 4 C 2.875890 2.491559 1.486039 0.000000 5 C 2.397134 2.677731 2.496391 1.508123 0.000000 6 C 1.354861 2.408792 2.888287 2.516597 1.476512 7 C 4.184524 3.761472 2.501022 1.335739 2.488964 8 C 3.683674 2.478697 1.339107 2.487732 3.763078 9 O 2.831599 2.737737 2.896429 2.393503 1.574586 10 O 3.947217 2.851911 3.038701 3.622959 3.850915 11 S 2.793210 2.127679 2.695525 3.022058 2.760182 12 H 4.889510 4.234111 2.792826 2.130359 3.493784 13 H 4.827087 4.623726 3.498228 2.134592 2.763741 14 H 4.060779 2.755441 2.132684 3.486093 4.624653 15 H 4.592544 3.480510 2.135889 2.775745 4.233532 16 H 3.375506 3.777180 3.486841 2.222691 1.101037 17 H 2.158171 3.426567 3.949096 3.436208 2.219320 18 H 1.087622 2.198570 3.428225 3.943680 3.418410 19 H 2.176819 1.093352 2.187756 3.468959 3.770313 6 7 8 9 10 6 C 0.000000 7 C 3.679609 0.000000 8 C 4.205128 2.983480 0.000000 9 O 2.378231 3.342293 4.057848 0.000000 10 O 4.387111 4.445950 3.434205 2.731170 0.000000 11 S 3.094834 4.103716 3.608372 1.587823 1.439629 12 H 4.589723 1.082686 2.757720 4.205513 4.752004 13 H 4.050129 1.080585 4.063581 3.669738 5.176361 14 H 4.850716 4.063325 1.079920 4.762740 3.632368 15 H 4.908145 2.755662 1.079618 4.618998 4.066308 16 H 2.203666 2.702193 4.670131 2.091585 4.632080 17 H 1.081409 4.451043 5.252109 3.104630 5.343804 18 H 2.147656 5.237684 4.469083 3.760017 4.664386 19 H 3.374387 4.657193 2.676438 3.678467 3.059868 11 12 13 14 15 11 S 0.000000 12 H 4.700016 0.000000 13 H 4.733387 1.804663 0.000000 14 H 3.991026 3.786596 5.143279 0.000000 15 H 4.371912 2.155858 3.785509 1.800800 0.000000 16 H 3.575836 3.783113 2.523790 5.603727 4.974531 17 H 3.978356 5.418806 4.623632 5.894307 5.919973 18 H 3.540738 5.907459 5.874874 4.649461 5.438433 19 H 2.687502 4.962448 5.592793 2.500195 3.755061 16 17 18 19 16 H 0.000000 17 H 2.506427 0.000000 18 H 4.317610 2.553036 0.000000 19 H 4.868851 4.313870 2.474004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3075096 1.1345418 0.9525181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4027466821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000337 -0.000077 0.000117 Rot= 1.000000 -0.000048 0.000031 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130901976151E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643465 0.002088912 -0.000741891 2 6 0.016826849 -0.002922930 -0.020458163 3 6 -0.000213845 -0.001033924 -0.000651667 4 6 0.000360665 -0.001609146 -0.000807408 5 6 0.023456696 -0.010038357 -0.012375859 6 6 0.002419075 -0.000591147 0.002051000 7 6 -0.001471712 0.001387736 0.000865233 8 6 -0.000629087 0.000097695 0.001790491 9 8 -0.025480562 0.012339637 -0.000030247 10 8 -0.005149665 -0.000010350 -0.001345896 11 16 -0.007572278 0.001325356 0.030784473 12 1 -0.000662797 0.000415696 0.000430993 13 1 0.000245687 0.000026401 -0.000186679 14 1 0.000189112 -0.000100310 -0.000082658 15 1 -0.000404904 0.000147342 0.000486285 16 1 0.000517600 -0.000261341 -0.000169892 17 1 -0.002159930 -0.000424748 0.000387735 18 1 -0.001748955 -0.000839998 0.001085992 19 1 0.000834584 0.000003477 -0.001031841 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784473 RMS 0.007715944 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= -0.0008636077 Current lowest Hessian eigenvalue = 0.0001212158 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005033382 at pt 36 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 = 0.30497 NET REACTION COORDINATE UP TO THIS POINT = 2.13554 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164854 1.308787 1.589768 2 6 0 0.329282 -0.123976 1.343091 3 6 0 -0.824817 -0.810230 0.698151 4 6 0 -1.466182 -0.012169 -0.378319 5 6 0 -0.770092 1.308644 -0.618973 6 6 0 -0.418066 2.048534 0.621079 7 6 0 -2.461849 -0.442912 -1.156727 8 6 0 -1.166302 -2.073048 0.982359 9 8 0 0.595394 0.880307 -1.172264 10 8 0 1.817503 -1.512774 -0.619577 11 16 0 1.550831 -0.120465 -0.355800 12 1 0 -2.917414 -1.419228 -1.049723 13 1 0 -2.895743 0.141445 -1.955428 14 1 0 -0.681571 -2.661870 1.746956 15 1 0 -1.946453 -2.612257 0.465886 16 1 0 -1.174624 1.914932 -1.446949 17 1 0 -0.533039 3.122924 0.649883 18 1 0 0.579870 1.737580 2.498131 19 1 0 0.818176 -0.695648 2.138259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463112 0.000000 3 C 2.502930 1.489575 0.000000 4 C 2.877250 2.489868 1.485610 0.000000 5 C 2.398471 2.666594 2.495484 1.512285 0.000000 6 C 1.351067 2.408243 2.888584 2.518699 1.486300 7 C 4.184645 3.760482 2.501074 1.335220 2.493826 8 C 3.684797 2.483098 1.338692 2.487688 3.762591 9 O 2.828035 2.721473 2.893677 2.382637 1.534326 10 O 3.946348 2.827654 3.035100 3.618371 3.828322 11 S 2.783690 2.092469 2.688920 3.019040 2.738302 12 H 4.889719 4.236068 2.793726 2.129946 3.498260 13 H 4.826837 4.620764 3.497985 2.134131 2.768908 14 H 4.062913 2.761491 2.132858 3.486161 4.622817 15 H 4.592963 3.484250 2.135256 2.775571 4.234880 16 H 3.373910 3.768714 3.485732 2.222768 1.103075 17 H 2.159058 3.430233 3.944257 3.428814 2.226612 18 H 1.086841 2.205063 3.421170 3.939786 3.423846 19 H 2.178401 1.094586 2.187799 3.466785 3.760600 6 7 8 9 10 6 C 0.000000 7 C 3.680346 0.000000 8 C 4.204500 2.985209 0.000000 9 O 2.368107 3.331349 4.058113 0.000000 10 O 4.384052 4.443646 3.432666 2.743328 0.000000 11 S 3.087945 4.104516 3.603617 1.606554 1.441949 12 H 4.589520 1.082674 2.761020 4.200321 4.755335 13 H 4.051451 1.080583 4.065161 3.653395 5.170650 14 H 4.850252 4.065039 1.079947 4.764400 3.628536 15 H 4.907446 2.757637 1.079874 4.619797 4.068717 16 H 2.206121 2.701963 4.669646 2.068541 4.624558 17 H 1.080908 4.438393 5.244968 3.102081 5.350353 18 H 2.148463 5.231117 4.457304 3.769211 4.670828 19 H 3.370559 4.656111 2.677963 3.673259 3.044998 11 12 13 14 15 11 S 0.000000 12 H 4.704628 0.000000 13 H 4.732802 1.804570 0.000000 14 H 3.982956 3.790062 5.144782 0.000000 15 H 4.372092 2.159433 3.787715 1.800980 0.000000 16 H 3.572331 3.783085 2.523105 5.602789 4.974947 17 H 3.984154 5.404170 4.610773 5.889777 5.909644 18 H 3.541189 5.897770 5.870410 4.637958 5.425256 19 H 2.662321 4.964013 5.590365 2.503675 3.756780 16 17 18 19 16 H 0.000000 17 H 2.503514 0.000000 18 H 4.321268 2.563936 0.000000 19 H 4.862108 4.315384 2.471213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097856 1.1386449 0.9545637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6525479557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000381 -0.000092 0.000126 Rot= 1.000000 -0.000057 0.000022 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173893938257E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836924 0.000730409 -0.000833275 2 6 0.015971219 -0.002411865 -0.019437186 3 6 0.000336907 -0.001045784 -0.001093297 4 6 0.000567899 -0.001435664 -0.000869382 5 6 0.017729430 -0.007612982 -0.009689213 6 6 0.001473930 -0.000985260 0.001314855 7 6 -0.001597163 0.001564936 0.000990333 8 6 -0.000580146 0.000331687 0.002113043 9 8 -0.019093065 0.009505001 -0.002784032 10 8 -0.005787823 0.000571508 -0.001643030 11 16 -0.006721327 0.001851900 0.031051391 12 1 -0.000688492 0.000449049 0.000444133 13 1 0.000242676 0.000047361 -0.000174918 14 1 0.000221096 -0.000090356 -0.000087514 15 1 -0.000467749 0.000202578 0.000595864 16 1 0.000327083 -0.000204396 -0.000113782 17 1 -0.002040113 -0.000504955 0.000387199 18 1 -0.001674683 -0.000913843 0.000949775 19 1 0.000943399 -0.000049325 -0.001120962 ------------------------------------------------------------------- Cartesian Forces: Max 0.031051391 RMS 0.006822474 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 = 0.000008958 at pt 33 Maximum DWI gradient std dev = 0.005892747 at pt 36 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 = 0.30473 NET REACTION COORDINATE UP TO THIS POINT = 2.44027 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165701 1.308937 1.588498 2 6 0 0.346402 -0.126536 1.322250 3 6 0 -0.824071 -0.811414 0.696652 4 6 0 -1.465482 -0.013647 -0.379323 5 6 0 -0.753584 1.301479 -0.628380 6 6 0 -0.416927 2.046999 0.622379 7 6 0 -2.463703 -0.441062 -1.155543 8 6 0 -1.166911 -2.072496 0.984919 9 8 0 0.582186 0.886954 -1.175642 10 8 0 1.812354 -1.512045 -0.621097 11 16 0 1.548297 -0.119527 -0.342879 12 1 0 -2.926616 -1.413349 -1.043862 13 1 0 -2.892749 0.142326 -1.957603 14 1 0 -0.678387 -2.662935 1.745882 15 1 0 -1.953144 -2.609240 0.474533 16 1 0 -1.171620 1.912818 -1.448324 17 1 0 -0.558910 3.117589 0.655308 18 1 0 0.559297 1.725942 2.510835 19 1 0 0.831085 -0.696677 2.123133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471096 0.000000 3 C 2.504182 1.493465 0.000000 4 C 2.877900 2.488176 1.485114 0.000000 5 C 2.399935 2.655965 2.494993 1.516042 0.000000 6 C 1.348175 2.407642 2.888218 2.519750 1.494502 7 C 4.184020 3.759664 2.501236 1.334783 2.497770 8 C 3.684326 2.488106 1.338270 2.487803 3.762616 9 O 2.827013 2.705960 2.892662 2.374479 1.501868 10 O 3.943566 2.800937 3.029534 3.612182 3.807887 11 S 2.771696 2.053596 2.680944 3.015858 2.720188 12 H 4.889027 4.238752 2.795069 2.129715 3.502140 13 H 4.825964 4.617555 3.497730 2.133632 2.772453 14 H 4.063622 2.768208 2.133129 3.486365 4.621617 15 H 4.591573 3.488604 2.134554 2.775606 4.236636 16 H 3.372741 3.760243 3.484702 2.222697 1.104897 17 H 2.160353 3.433474 3.938157 3.420084 2.232489 18 H 1.086055 2.211274 3.412205 3.934325 3.429066 19 H 2.179693 1.096081 2.188048 3.464540 3.751616 6 7 8 9 10 6 C 0.000000 7 C 3.679776 0.000000 8 C 4.202874 2.987445 0.000000 9 O 2.361528 3.322871 4.060260 0.000000 10 O 4.379808 4.440416 3.430657 2.752458 0.000000 11 S 3.080205 4.106087 3.598540 1.624767 1.444381 12 H 4.587908 1.082637 2.765319 4.197672 4.758814 13 H 4.051392 1.080612 4.067234 3.638833 5.163447 14 H 4.849133 4.067228 1.079971 4.767186 3.623662 15 H 4.905342 2.760220 1.080162 4.623240 4.072249 16 H 2.208026 2.701102 4.669413 2.050021 4.617151 17 H 1.080466 4.423959 5.235961 3.103259 5.355895 18 H 2.149966 5.222716 4.442561 3.780812 4.675865 19 H 3.367128 4.655178 2.679626 3.667664 3.026303 11 12 13 14 15 11 S 0.000000 12 H 4.710647 0.000000 13 H 4.732735 1.804493 0.000000 14 H 3.973659 3.794558 5.146717 0.000000 15 H 4.373433 2.164100 3.790681 1.801171 0.000000 16 H 3.570767 3.782458 2.521169 5.602119 4.975658 17 H 3.989439 5.387263 4.596335 5.883713 5.896876 18 H 3.539430 5.885797 5.864418 4.623771 5.408576 19 H 2.632245 4.966265 5.587779 2.507387 3.758685 16 17 18 19 16 H 0.000000 17 H 2.500430 0.000000 18 H 4.325035 2.574888 0.000000 19 H 4.855471 4.316854 2.468455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3126614 1.1425175 0.9566126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8973158475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 0.000006 -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) = -0.210109830793E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000877717 -0.000614479 -0.001082740 2 6 0.014012570 -0.001949707 -0.017100071 3 6 0.001002722 -0.001030083 -0.001544151 4 6 0.000684839 -0.001185871 -0.000896603 5 6 0.011204732 -0.004878474 -0.006794047 6 6 0.000418495 -0.001405020 0.000762161 7 6 -0.001698113 0.001675388 0.001086613 8 6 -0.000502623 0.000617188 0.002403175 9 8 -0.011821004 0.006091388 -0.005207801 10 8 -0.006320594 0.001207641 -0.001930081 11 16 -0.004995150 0.002471351 0.029447145 12 1 -0.000661974 0.000451903 0.000422240 13 1 0.000203451 0.000073836 -0.000136223 14 1 0.000242164 -0.000063476 -0.000078881 15 1 -0.000506241 0.000255562 0.000696949 16 1 0.000133884 -0.000126880 -0.000063957 17 1 -0.001768439 -0.000553091 0.000393972 18 1 -0.001463620 -0.000934308 0.000718179 19 1 0.000957185 -0.000102866 -0.001095880 ------------------------------------------------------------------- Cartesian Forces: Max 0.029447145 RMS 0.005730601 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 = 0.000006605 at pt 33 Maximum DWI gradient std dev = 0.006681206 at pt 36 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 = 0.30434 NET REACTION COORDINATE UP TO THIS POINT = 2.74460 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166708 1.307358 1.586553 2 6 0 0.364243 -0.129180 1.300510 3 6 0 -0.822252 -0.812847 0.694191 4 6 0 -1.464516 -0.015093 -0.380601 5 6 0 -0.741635 1.296177 -0.636305 6 6 0 -0.416982 2.044533 0.623310 7 6 0 -2.466131 -0.438671 -1.153962 8 6 0 -1.167546 -2.071407 0.988464 9 8 0 0.572993 0.891683 -1.181854 10 8 0 1.805488 -1.510507 -0.623287 11 16 0 1.546285 -0.118007 -0.328191 12 1 0 -2.937185 -1.406372 -1.037238 13 1 0 -2.890035 0.143912 -1.959425 14 1 0 -0.674207 -2.663689 1.744909 15 1 0 -1.961915 -2.604830 0.486632 16 1 0 -1.170650 1.911464 -1.449378 17 1 0 -0.585651 3.110707 0.662125 18 1 0 0.538350 1.711917 2.522559 19 1 0 0.846220 -0.698699 2.105844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478000 0.000000 3 C 2.503921 1.497595 0.000000 4 C 2.877406 2.486666 1.484619 0.000000 5 C 2.401315 2.646858 2.494935 1.519003 0.000000 6 C 1.346090 2.407060 2.886847 2.519370 1.500689 7 C 4.182210 3.759153 2.501603 1.334443 2.500310 8 C 3.681576 2.493190 1.337834 2.488164 3.763230 9 O 2.828768 2.692186 2.893384 2.369745 1.479691 10 O 3.938192 2.772408 3.021175 3.603899 3.790182 11 S 2.757018 2.012465 2.671710 3.013016 2.707292 12 H 4.886999 4.242134 2.796973 2.129690 3.504990 13 H 4.824028 4.614334 3.497541 2.133090 2.773803 14 H 4.062195 2.774816 2.133435 3.486753 4.621176 15 H 4.587600 3.493171 2.133803 2.776011 4.238858 16 H 3.371994 3.752599 3.483983 2.222670 1.106218 17 H 2.161638 3.436089 3.930812 3.410324 2.236688 18 H 1.085308 2.216610 3.401265 3.927134 3.433603 19 H 2.180748 1.097824 2.188513 3.462546 3.744355 6 7 8 9 10 6 C 0.000000 7 C 3.677501 0.000000 8 C 4.199720 2.990342 0.000000 9 O 2.359604 3.317664 4.064438 0.000000 10 O 4.373978 4.435897 3.428015 2.757092 0.000000 11 S 3.071865 4.109040 3.593638 1.641801 1.446832 12 H 4.584494 1.082572 2.770805 4.198013 4.761843 13 H 4.049553 1.080679 4.069971 3.627167 5.154639 14 H 4.846803 4.070031 1.079995 4.770966 3.617605 15 H 4.901232 2.763699 1.080461 4.629816 4.077105 16 H 2.209470 2.699755 4.669727 2.037600 4.609741 17 H 1.080131 4.408227 5.224884 3.109146 5.359613 18 H 2.151845 5.212365 4.424599 3.794293 4.678248 19 H 3.364358 4.654634 2.681066 3.662365 3.004560 11 12 13 14 15 11 S 0.000000 12 H 4.718488 0.000000 13 H 4.733969 1.804448 0.000000 14 H 3.963436 3.800297 5.149234 0.000000 15 H 4.376721 2.170169 3.794757 1.801365 0.000000 16 H 3.571771 3.781341 2.518070 5.601959 4.977062 17 H 3.993805 5.368571 4.580894 5.875706 5.881519 18 H 3.534308 5.871561 5.856676 4.606622 5.388008 19 H 2.598427 4.969297 5.585338 2.510609 3.760425 16 17 18 19 16 H 0.000000 17 H 2.497770 0.000000 18 H 4.328600 2.584803 0.000000 19 H 4.849774 4.318119 2.465665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3162204 1.1459135 0.9586589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1271491404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000472 -0.000113 0.000173 Rot= 1.000000 -0.000074 -0.000017 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239277598060E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747606 -0.001673826 -0.001349540 2 6 0.011107985 -0.001657218 -0.013559040 3 6 0.001567717 -0.001001795 -0.001920445 4 6 0.000696634 -0.000896226 -0.000918950 5 6 0.006029592 -0.002684883 -0.004546121 6 6 -0.000542328 -0.001780565 0.000408437 7 6 -0.001769080 0.001693972 0.001151553 8 6 -0.000420074 0.000889385 0.002614774 9 8 -0.005913317 0.003027478 -0.006417799 10 8 -0.006650730 0.001767898 -0.002206843 11 16 -0.002442869 0.003155887 0.025859771 12 1 -0.000582427 0.000417740 0.000366779 13 1 0.000124397 0.000103728 -0.000070237 14 1 0.000241669 -0.000020598 -0.000050573 15 1 -0.000500837 0.000292568 0.000765146 16 1 0.000009973 -0.000059192 -0.000039979 17 1 -0.001401599 -0.000552617 0.000392994 18 1 -0.001141413 -0.000874561 0.000446484 19 1 0.000839102 -0.000147175 -0.000926411 ------------------------------------------------------------------- Cartesian Forces: Max 0.025859771 RMS 0.004659617 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 = 0.000004261 at pt 33 Maximum DWI gradient std dev = 0.006756556 at pt 36 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 = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 3.04873 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167643 1.303833 1.583789 2 6 0 0.381336 -0.132201 1.279808 3 6 0 -0.819196 -0.814596 0.690531 4 6 0 -1.463299 -0.016449 -0.382301 5 6 0 -0.733669 1.292502 -0.643209 6 6 0 -0.418527 2.040824 0.623916 7 6 0 -2.469337 -0.435654 -1.151855 8 6 0 -1.168232 -2.069621 0.993277 9 8 0 0.567664 0.894169 -1.190423 10 8 0 1.796469 -1.507907 -0.626475 11 16 0 1.545602 -0.115596 -0.312400 12 1 0 -2.948663 -1.398558 -1.030127 13 1 0 -2.888580 0.146571 -1.960137 14 1 0 -0.669153 -2.663644 1.744609 15 1 0 -1.972707 -2.598961 0.502762 16 1 0 -1.170921 1.910831 -1.450598 17 1 0 -0.611849 3.102279 0.670398 18 1 0 0.518902 1.696231 2.532004 19 1 0 0.861599 -0.701929 2.088580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483328 0.000000 3 C 2.501900 1.501395 0.000000 4 C 2.875523 2.485696 1.484209 0.000000 5 C 2.402501 2.640267 2.495203 1.521113 0.000000 6 C 1.344659 2.406660 2.884163 2.517220 1.504960 7 C 4.178903 3.759176 2.502188 1.334188 2.501557 8 C 3.676066 2.497370 1.337374 2.488934 3.764412 9 O 2.832684 2.681454 2.895038 2.367931 1.466827 10 O 3.929914 2.743917 3.009466 3.593070 3.774145 11 S 2.740271 1.972541 2.662093 3.011345 2.699491 12 H 4.883323 4.245981 2.799340 2.129838 3.506809 13 H 4.820703 4.611649 3.497461 2.132503 2.773283 14 H 4.057951 2.779888 2.133676 3.487414 4.621356 15 H 4.580559 3.497174 2.133027 2.777085 4.241692 16 H 3.371603 3.746811 3.483690 2.222870 1.106976 17 H 2.162476 3.437973 3.922411 3.399943 2.239575 18 H 1.084651 2.220378 3.389067 3.918618 3.437136 19 H 2.181621 1.099707 2.189134 3.461255 3.739694 6 7 8 9 10 6 C 0.000000 7 C 3.673163 0.000000 8 C 4.194549 2.994046 0.000000 9 O 2.362037 3.315613 4.070127 0.000000 10 O 4.366140 4.429769 3.424700 2.756441 0.000000 11 S 3.063436 4.114226 3.589973 1.657381 1.449174 12 H 4.578952 1.082477 2.777485 4.200815 4.763525 13 H 4.045577 1.080773 4.073544 3.618976 5.144477 14 H 4.842602 4.073586 1.080020 4.775162 3.610687 15 H 4.894666 2.768446 1.080734 4.639215 4.083168 16 H 2.210567 2.698355 4.670817 2.030756 4.601342 17 H 1.079917 4.391792 5.211752 3.119240 5.360568 18 H 2.153675 5.200511 4.404059 3.808168 4.677035 19 H 3.362538 4.654724 2.681508 3.658660 2.982466 11 12 13 14 15 11 S 0.000000 12 H 4.728588 0.000000 13 H 4.737694 1.804426 0.000000 14 H 3.953350 3.807331 5.152505 0.000000 15 H 4.382932 2.177890 3.800347 1.801561 0.000000 16 H 3.575108 3.780108 2.514478 5.602405 4.979628 17 H 3.996900 5.348834 4.565023 5.865415 5.863802 18 H 3.525261 5.855809 5.847367 4.586935 5.364197 19 H 2.564440 4.972899 5.583539 2.511941 3.761229 16 17 18 19 16 H 0.000000 17 H 2.496144 0.000000 18 H 4.331590 2.592517 0.000000 19 H 4.845971 4.319062 2.462770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3204017 1.1485580 0.9607432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3391388119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000497 -0.000110 0.000226 Rot= 1.000000 -0.000071 -0.000042 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262062561371E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456984 -0.002224120 -0.001415379 2 6 0.007726978 -0.001528246 -0.009315977 3 6 0.001782671 -0.000967468 -0.002098637 4 6 0.000657349 -0.000653013 -0.000975523 5 6 0.003156621 -0.001469253 -0.003234676 6 6 -0.001172808 -0.002047780 0.000155878 7 6 -0.001798716 0.001628707 0.001187473 8 6 -0.000379980 0.001052335 0.002690713 9 8 -0.002371815 0.000871542 -0.006117982 10 8 -0.006651694 0.002170233 -0.002489706 11 16 0.000496699 0.003783597 0.020665793 12 1 -0.000472283 0.000355162 0.000297936 13 1 0.000019148 0.000132275 0.000010354 14 1 0.000208741 0.000031622 0.000001226 15 1 -0.000437921 0.000295933 0.000771286 16 1 -0.000011773 -0.000024909 -0.000052738 17 1 -0.001027157 -0.000509963 0.000351613 18 1 -0.000785252 -0.000723818 0.000213586 19 1 0.000604208 -0.000172837 -0.000645242 ------------------------------------------------------------------- Cartesian Forces: Max 0.020665793 RMS 0.003641153 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 = 0.000002931 at pt 28 Maximum DWI gradient std dev = 0.007039549 at pt 36 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 = 0.30418 NET REACTION COORDINATE UP TO THIS POINT = 3.35291 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168077 1.298488 1.580454 2 6 0 0.396057 -0.135942 1.262440 3 6 0 -0.815132 -0.816765 0.685608 4 6 0 -1.461746 -0.017834 -0.384732 5 6 0 -0.727777 1.289501 -0.650021 6 6 0 -0.421571 2.035507 0.624070 7 6 0 -2.473645 -0.431881 -1.149015 8 6 0 -1.169146 -2.067094 0.999676 9 8 0 0.565277 0.894441 -1.200261 10 8 0 1.784862 -1.503923 -0.631265 11 16 0 1.547233 -0.111911 -0.296447 12 1 0 -2.960818 -1.390094 -1.022520 13 1 0 -2.889671 0.150776 -1.958777 14 1 0 -0.663862 -2.662115 1.746096 15 1 0 -1.984962 -2.592069 0.522958 16 1 0 -1.170701 1.910351 -1.452896 17 1 0 -0.636695 3.092221 0.679340 18 1 0 0.502177 1.680375 2.538524 19 1 0 0.874499 -0.706521 2.074150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486841 0.000000 3 C 2.498348 1.504405 0.000000 4 C 2.872452 2.485671 1.483923 0.000000 5 C 2.403675 2.636740 2.495574 1.522568 0.000000 6 C 1.343708 2.406496 2.879954 2.513136 1.507845 7 C 4.174071 3.760038 2.502926 1.333980 2.502040 8 C 3.667780 2.499651 1.336895 2.490315 3.766037 9 O 2.837851 2.674925 2.896594 2.367732 1.459735 10 O 3.919082 2.717770 2.994380 3.579064 3.757249 11 S 2.722875 1.938017 2.653681 3.011744 2.695300 12 H 4.877901 4.250005 2.801851 2.130044 3.507912 13 H 4.815934 4.610255 3.497516 2.131904 2.771880 14 H 4.050424 2.781888 2.133737 3.488448 4.621767 15 H 4.570592 3.499807 2.132290 2.779270 4.245348 16 H 3.371634 3.743674 3.483790 2.223417 1.107360 17 H 2.162670 3.439130 3.913061 3.389012 2.241717 18 H 1.084139 2.222309 3.377026 3.909773 3.439824 19 H 2.182391 1.101517 2.189762 3.460987 3.737981 6 7 8 9 10 6 C 0.000000 7 C 3.666448 0.000000 8 C 4.187038 2.998752 0.000000 9 O 2.367295 3.316143 4.076596 0.000000 10 O 4.355661 4.421789 3.421007 2.750144 0.000000 11 S 3.055314 4.122707 3.589065 1.671485 1.451299 12 H 4.570970 1.082363 2.785264 4.205239 4.763141 13 H 4.039161 1.080870 4.078186 3.614561 5.133378 14 H 4.835835 4.078103 1.080048 4.779215 3.604095 15 H 4.885578 2.775016 1.080933 4.650694 4.089971 16 H 2.211481 2.697417 4.672814 2.027194 4.589956 17 H 1.079804 4.374535 5.196600 3.131752 5.357813 18 H 2.155125 5.187974 4.382339 3.821019 4.672536 19 H 3.361733 4.655565 2.679951 3.657932 2.963762 11 12 13 14 15 11 S 0.000000 12 H 4.741672 0.000000 13 H 4.745362 1.804417 0.000000 14 H 3.945182 3.815662 5.156808 0.000000 15 H 4.393064 2.187587 3.807979 1.801744 0.000000 16 H 3.579676 3.779243 2.511350 5.603382 4.983855 17 H 3.998520 5.328134 4.548369 5.852443 5.844094 18 H 3.513045 5.839618 5.836952 4.565611 5.338740 19 H 2.534929 4.976574 5.582870 2.509685 3.760054 16 17 18 19 16 H 0.000000 17 H 2.495678 0.000000 18 H 4.333918 2.597480 0.000000 19 H 4.844680 4.319681 2.459988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3250434 1.1501517 0.9629222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5348719266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000523 -0.000097 0.000305 Rot= 1.000000 -0.000051 -0.000065 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279194717945E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036277 -0.002205964 -0.001148821 2 6 0.004541673 -0.001414125 -0.005236455 3 6 0.001558031 -0.000923753 -0.001961189 4 6 0.000614907 -0.000556242 -0.001056820 5 6 0.001935982 -0.001049282 -0.002499866 6 6 -0.001357748 -0.002134860 -0.000094325 7 6 -0.001782016 0.001494244 0.001193165 8 6 -0.000430061 0.001041183 0.002585153 9 8 -0.000498427 -0.000392455 -0.004771230 10 8 -0.006199504 0.002409672 -0.002781491 11 16 0.003037850 0.004107879 0.014792735 12 1 -0.000365242 0.000284525 0.000238714 13 1 -0.000083039 0.000152069 0.000084556 14 1 0.000138584 0.000081447 0.000073610 15 1 -0.000323698 0.000255244 0.000693926 16 1 0.000032690 -0.000026741 -0.000086547 17 1 -0.000700097 -0.000442145 0.000253527 18 1 -0.000487638 -0.000508646 0.000068760 19 1 0.000331474 -0.000172049 -0.000347403 ------------------------------------------------------------------- Cartesian Forces: Max 0.014792735 RMS 0.002714620 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 = 0.000001964 at pt 33 Maximum DWI gradient std dev = 0.008020699 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 = 0.30387 NET REACTION COORDINATE UP TO THIS POINT = 3.65678 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167252 1.291967 1.577333 2 6 0 0.406945 -0.140404 1.250434 3 6 0 -0.810786 -0.819444 0.679891 4 6 0 -1.459706 -0.019696 -0.388219 5 6 0 -0.722300 1.285993 -0.657304 6 6 0 -0.425699 2.028441 0.623391 7 6 0 -2.479448 -0.427293 -1.145196 8 6 0 -1.170715 -2.064036 1.007815 9 8 0 0.565558 0.892687 -1.209863 10 8 0 1.770753 -1.498194 -0.638544 11 16 0 1.551889 -0.106760 -0.281581 12 1 0 -2.973879 -1.381027 -1.014036 13 1 0 -2.894471 0.156901 -1.954466 14 1 0 -0.659974 -2.658397 1.751084 15 1 0 -1.997322 -2.585347 0.545747 16 1 0 -1.168238 1.908952 -1.457175 17 1 0 -0.659173 3.080731 0.686922 18 1 0 0.488046 1.666570 2.542414 19 1 0 0.882593 -0.712232 2.064839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488623 0.000000 3 C 2.493996 1.506481 0.000000 4 C 2.868945 2.486793 1.483763 0.000000 5 C 2.405190 2.636146 2.495753 1.523482 0.000000 6 C 1.343127 2.406318 2.874358 2.507467 1.509762 7 C 4.168098 3.761996 2.503829 1.333800 2.502190 8 C 3.657494 2.499647 1.336448 2.492339 3.767810 9 O 2.843682 2.673106 2.897738 2.368382 1.455537 10 O 3.907214 2.696629 2.977132 3.561528 3.737294 11 S 2.707252 1.912877 2.648505 3.014740 2.693115 12 H 4.871015 4.254050 2.804235 2.130162 3.508541 13 H 4.810002 4.610761 3.497832 2.131400 2.770524 14 H 4.039786 2.780154 2.133530 3.489833 4.621951 15 H 4.558849 3.500690 2.131730 2.782784 4.249739 16 H 3.372305 3.743288 3.484102 2.224253 1.107579 17 H 2.162287 3.439456 3.903127 3.377784 2.243215 18 H 1.083799 2.222823 3.366931 3.902031 3.442089 19 H 2.183160 1.102943 2.190230 3.461714 3.738803 6 7 8 9 10 6 C 0.000000 7 C 3.657378 0.000000 8 C 4.177463 3.004524 0.000000 9 O 2.373467 3.319426 4.083497 0.000000 10 O 4.342123 4.412226 3.418027 2.737739 0.000000 11 S 3.047772 4.135245 3.592498 1.683286 1.453070 12 H 4.560577 1.082254 2.793883 4.211382 4.760909 13 H 4.030241 1.080946 4.083994 3.614915 5.122041 14 H 4.826285 4.083718 1.080079 4.783235 3.600671 15 H 4.874737 2.783690 1.080995 4.663393 4.096686 16 H 2.212328 2.697154 4.675555 2.024847 4.573452 17 H 1.079750 4.356178 5.180084 3.144089 5.350510 18 H 2.156045 5.175785 4.361640 3.832034 4.666858 19 H 3.361649 4.657127 2.675957 3.660594 2.952092 11 12 13 14 15 11 S 0.000000 12 H 4.758448 0.000000 13 H 4.757960 1.804422 0.000000 14 H 3.941436 3.825143 5.162362 0.000000 15 H 4.407353 2.199312 3.817835 1.801853 0.000000 16 H 3.583882 3.778978 2.509354 5.604635 4.989769 17 H 3.998361 5.306449 4.530151 5.836954 5.823659 18 H 3.500201 5.824183 5.826015 4.544172 5.314370 19 H 2.514008 4.979873 5.583584 2.503101 3.756342 16 17 18 19 16 H 0.000000 17 H 2.495870 0.000000 18 H 4.335751 2.599772 0.000000 19 H 4.845729 4.319984 2.458138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298417 1.1503071 0.9651137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7052309743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000562 -0.000071 0.000399 Rot= 1.000000 -0.000011 -0.000078 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) = -0.291725883573E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.97D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432627 -0.001768645 -0.000666778 2 6 0.002222264 -0.001171164 -0.002295091 3 6 0.001062474 -0.000865787 -0.001505590 4 6 0.000559539 -0.000630062 -0.001084830 5 6 0.001456754 -0.001040991 -0.001957529 6 6 -0.001174080 -0.001973048 -0.000344999 7 6 -0.001700924 0.001293744 0.001175118 8 6 -0.000560757 0.000878410 0.002301458 9 8 0.000631850 -0.000909363 -0.003085612 10 8 -0.005248618 0.002490603 -0.003022434 11 16 0.004316976 0.003860838 0.009574674 12 1 -0.000287623 0.000225616 0.000200514 13 1 -0.000145941 0.000154003 0.000132504 14 1 0.000044134 0.000112250 0.000148845 15 1 -0.000200745 0.000180622 0.000538522 16 1 0.000082775 -0.000052348 -0.000113270 17 1 -0.000440536 -0.000348906 0.000123902 18 1 -0.000308712 -0.000295854 0.000016402 19 1 0.000123795 -0.000139919 -0.000135806 ------------------------------------------------------------------- Cartesian Forces: Max 0.009574674 RMS 0.001992109 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 = 0.000000996 at pt 33 Maximum DWI gradient std dev = 0.008714408 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 = 0.30338 NET REACTION COORDINATE UP TO THIS POINT = 3.96015 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164346 1.285432 1.575271 2 6 0 0.413639 -0.144944 1.243965 3 6 0 -0.807059 -0.822624 0.674525 4 6 0 -1.457125 -0.022647 -0.392661 5 6 0 -0.716412 1.281105 -0.664910 6 6 0 -0.430097 2.020306 0.621458 7 6 0 -2.486792 -0.422167 -1.140224 8 6 0 -1.173474 -2.060925 1.017301 9 8 0 0.568924 0.889720 -1.217554 10 8 0 1.755582 -1.490689 -0.648958 11 16 0 1.559032 -0.100693 -0.268893 12 1 0 -2.988374 -1.371367 -1.004112 13 1 0 -2.902789 0.164636 -1.947168 14 1 0 -0.659812 -2.652529 1.760806 15 1 0 -2.008177 -2.580139 0.567776 16 1 0 -1.162926 1.905416 -1.463647 17 1 0 -0.677735 3.068965 0.690643 18 1 0 0.474653 1.656460 2.544935 19 1 0 0.885834 -0.717942 2.060710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489257 0.000000 3 C 2.489754 1.507852 0.000000 4 C 2.865833 2.488626 1.483723 0.000000 5 C 2.407107 2.637126 2.495592 1.523990 0.000000 6 C 1.342819 2.405767 2.868304 2.501376 1.511005 7 C 4.161531 3.764798 2.505031 1.333672 2.502260 8 C 3.646807 2.498257 1.336093 2.494600 3.769338 9 O 2.849587 2.674644 2.899210 2.370176 1.452821 10 O 3.896931 2.682350 2.960583 3.541514 3.714008 11 S 2.695818 1.898058 2.647566 3.019703 2.691438 12 H 4.863275 4.258128 2.806612 2.130174 3.508914 13 H 4.803236 4.612793 3.498577 2.131082 2.769645 14 H 4.027555 2.776221 2.133130 3.491333 4.621773 15 H 4.547256 3.500370 2.131416 2.786909 4.254101 16 H 3.373582 3.744422 3.484340 2.225083 1.107754 17 H 2.161633 3.438964 3.893771 3.367353 2.243984 18 H 1.083605 2.222904 3.359625 3.896234 3.444217 19 H 2.183964 1.103796 2.190515 3.462935 3.740639 6 7 8 9 10 6 C 0.000000 7 C 3.646805 0.000000 8 C 4.167224 3.010855 0.000000 9 O 2.378704 3.326323 4.091068 0.000000 10 O 4.326457 4.402365 3.417742 2.719891 0.000000 11 S 3.041051 4.151054 3.600472 1.691505 1.454362 12 H 4.548704 1.082170 2.802760 4.220478 4.758728 13 H 4.019397 1.080995 4.090444 3.620894 5.111347 14 H 4.815213 4.090031 1.080113 4.788314 3.604299 15 H 4.863878 2.793417 1.080918 4.676406 4.102831 16 H 2.213120 2.697196 4.678363 2.022746 4.551366 17 H 1.079721 4.337368 5.164130 3.153488 5.339101 18 H 2.156553 5.164421 4.343840 3.840977 4.663290 19 H 3.361714 4.659191 2.670778 3.664973 2.948881 11 12 13 14 15 11 S 0.000000 12 H 4.778499 0.000000 13 H 4.774395 1.804435 0.000000 14 H 3.943959 3.835147 5.168795 0.000000 15 H 4.424098 2.211956 3.828716 1.801846 0.000000 16 H 3.586218 3.778987 2.508233 5.605809 4.996132 17 H 3.996319 5.284675 4.510437 5.820744 5.804958 18 H 3.490142 5.809993 5.814778 4.524296 5.293616 19 H 2.502247 4.982929 5.585310 2.494312 3.751257 16 17 18 19 16 H 0.000000 17 H 2.496042 0.000000 18 H 4.337323 2.600301 0.000000 19 H 4.847733 4.320010 2.457911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3344272 1.1489147 0.9670590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8355337307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000609 -0.000035 0.000463 Rot= 1.000000 0.000042 -0.000076 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301020510717E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.45D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795759 -0.001225197 -0.000273245 2 6 0.000962208 -0.000834031 -0.000816216 3 6 0.000603613 -0.000788902 -0.000938996 4 6 0.000479331 -0.000751475 -0.000990064 5 6 0.001218113 -0.001098198 -0.001507070 6 6 -0.000863282 -0.001597211 -0.000531324 7 6 -0.001515418 0.001050279 0.001156293 8 6 -0.000685498 0.000664124 0.001928305 9 8 0.001331611 -0.000825558 -0.001661802 10 8 -0.003974570 0.002387628 -0.003106342 11 16 0.004168301 0.003041302 0.005983569 12 1 -0.000238476 0.000187479 0.000182648 13 1 -0.000152681 0.000134566 0.000147933 14 1 -0.000040364 0.000115699 0.000192747 15 1 -0.000124369 0.000105453 0.000362636 16 1 0.000103754 -0.000080720 -0.000119757 17 1 -0.000262770 -0.000240950 0.000015263 18 1 -0.000238854 -0.000154058 0.000011665 19 1 0.000025109 -0.000090231 -0.000036243 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983569 RMS 0.001483744 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008809612 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 = 0.30359 NET REACTION COORDINATE UP TO THIS POINT = 4.26374 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159110 1.279710 1.574194 2 6 0 0.417232 -0.148939 1.241085 3 6 0 -0.804294 -0.826241 0.670439 4 6 0 -1.454028 -0.026869 -0.397470 5 6 0 -0.709946 1.274794 -0.672581 6 6 0 -0.434289 2.012244 0.618137 7 6 0 -2.495158 -0.416952 -1.133938 8 6 0 -1.177701 -2.058125 1.027521 9 8 0 0.575412 0.887018 -1.222542 10 8 0 1.741411 -1.481855 -0.662497 11 16 0 1.567116 -0.094819 -0.258341 12 1 0 -3.004564 -1.361058 -0.992015 13 1 0 -2.912936 0.172958 -1.937731 14 1 0 -0.664420 -2.645507 1.774669 15 1 0 -2.017443 -2.576538 0.586802 16 1 0 -1.155605 1.899271 -1.471897 17 1 0 -0.692216 3.058247 0.689700 18 1 0 0.459692 1.649577 2.547232 19 1 0 0.886262 -0.722400 2.059872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489506 0.000000 3 C 2.485951 1.508808 0.000000 4 C 2.863010 2.490257 1.483772 0.000000 5 C 2.409000 2.638117 2.495386 1.524359 0.000000 6 C 1.342674 2.404967 2.862977 2.495858 1.511877 7 C 4.154248 3.767569 2.506454 1.333604 2.502366 8 C 3.636903 2.496881 1.335844 2.496590 3.770609 9 O 2.854689 2.677254 2.902106 2.373722 1.450853 10 O 3.890078 2.674648 2.947400 3.521087 3.688953 11 S 2.688865 1.890355 2.649754 3.025108 2.689320 12 H 4.854680 4.262001 2.809087 2.130189 3.509277 13 H 4.795413 4.615031 3.499617 2.130903 2.769081 14 H 4.015685 2.772640 2.132749 3.492697 4.621673 15 H 4.536847 3.499852 2.131259 2.790527 4.257740 16 H 3.375056 3.745564 3.484457 2.225638 1.107922 17 H 2.161083 3.438160 3.886153 3.358606 2.244287 18 H 1.083491 2.223169 3.354056 3.891538 3.446115 19 H 2.184737 1.104200 2.190727 3.463993 3.742053 6 7 8 9 10 6 C 0.000000 7 C 3.635648 0.000000 8 C 4.157904 3.016794 0.000000 9 O 2.381959 3.337152 4.100007 0.000000 10 O 4.310734 4.393722 3.421910 2.699030 0.000000 11 S 3.035383 4.168033 3.611376 1.696220 1.455195 12 H 4.536306 1.082116 2.811024 4.233582 4.758934 13 H 4.007384 1.081025 4.096522 3.631796 5.101723 14 H 4.804703 4.096102 1.080141 4.795747 3.616889 15 H 4.854305 2.802315 1.080811 4.689652 4.109509 16 H 2.213889 2.696944 4.680659 2.020706 4.525466 17 H 1.079708 4.318942 5.150445 3.158764 5.325740 18 H 2.156882 5.152930 4.328699 3.847868 4.663800 19 H 3.361656 4.661300 2.666431 3.668936 2.952854 11 12 13 14 15 11 S 0.000000 12 H 4.800197 0.000000 13 H 4.791963 1.804434 0.000000 14 H 3.952075 3.844557 5.175083 0.000000 15 H 4.440975 2.223614 3.838607 1.801793 0.000000 16 H 3.586407 3.778714 2.507063 5.606823 5.001387 17 H 3.993142 5.263590 4.489975 5.806095 5.789440 18 H 3.484328 5.795797 5.802578 4.506465 5.276318 19 H 2.496304 4.986022 5.587164 2.486825 3.746901 16 17 18 19 16 H 0.000000 17 H 2.496088 0.000000 18 H 4.338771 2.600321 0.000000 19 H 4.849306 4.319983 2.458812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3386419 1.1463750 0.9685265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9230427433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000661 -0.000003 0.000486 Rot= 1.000000 0.000090 -0.000065 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) = -0.308124687518E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.81D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.24D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955087 -0.000794121 -0.000117904 2 6 0.000386329 -0.000546496 -0.000256337 3 6 0.000314227 -0.000693962 -0.000490151 4 6 0.000394112 -0.000773383 -0.000804531 5 6 0.001019277 -0.001030521 -0.001165420 6 6 -0.000630490 -0.001165584 -0.000610449 7 6 -0.001227396 0.000806490 0.001133690 8 6 -0.000738272 0.000481405 0.001560942 9 8 0.001609976 -0.000430385 -0.000729427 10 8 -0.002691834 0.002108600 -0.002968182 11 16 0.003302711 0.001989588 0.003860231 12 1 -0.000193852 0.000164024 0.000174748 13 1 -0.000125794 0.000102539 0.000139849 14 1 -0.000090198 0.000102710 0.000188108 15 1 -0.000093130 0.000058889 0.000231928 16 1 0.000098108 -0.000094454 -0.000111711 17 1 -0.000160428 -0.000153275 -0.000043578 18 1 -0.000212886 -0.000084608 0.000007408 19 1 -0.000005374 -0.000047456 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860231 RMS 0.001112230 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009954466 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 = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 4.56783 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151943 1.274916 1.573331 2 6 0 0.418932 -0.152345 1.239923 3 6 0 -0.802357 -0.830199 0.667768 4 6 0 -1.450439 -0.031944 -0.402109 5 6 0 -0.703117 1.267683 -0.680319 6 6 0 -0.438498 2.004937 0.613616 7 6 0 -2.503840 -0.411955 -1.126224 8 6 0 -1.183373 -2.055644 1.038114 9 8 0 0.584405 0.885815 -1.225012 10 8 0 1.729667 -1.472324 -0.678664 11 16 0 1.574987 -0.090025 -0.249273 12 1 0 -3.021867 -1.350220 -0.977173 13 1 0 -2.923455 0.180827 -1.926968 14 1 0 -0.673076 -2.638290 1.790997 15 1 0 -2.026283 -2.573663 0.603179 16 1 0 -1.147453 1.891007 -1.481484 17 1 0 -0.704098 3.049006 0.685182 18 1 0 0.442527 1.644664 2.549353 19 1 0 0.885441 -0.725197 2.060800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.482387 1.509435 0.000000 4 C 2.859699 2.491047 1.483866 0.000000 5 C 2.410418 2.638712 2.495655 1.524769 0.000000 6 C 1.342611 2.404436 2.858902 2.490905 1.512559 7 C 4.145639 3.769437 2.507665 1.333569 2.502523 8 C 3.627969 2.496128 1.335682 2.498185 3.772023 9 O 2.858172 2.679751 2.906962 2.379084 1.449215 10 O 3.886904 2.672330 2.938766 3.502035 3.664161 11 S 2.685145 1.886280 2.653410 3.029840 2.686806 12 H 4.844531 4.264917 2.811134 2.130243 3.509720 13 H 4.786147 4.616466 3.500555 2.130785 2.768626 14 H 4.005149 2.770575 2.132499 3.493858 4.622221 15 H 4.527408 3.499614 2.131158 2.793301 4.260759 16 H 3.376372 3.746319 3.484729 2.225891 1.108076 17 H 2.160789 3.437671 3.880488 3.351340 2.244483 18 H 1.083408 2.223602 3.348887 3.886575 3.447520 19 H 2.185429 1.104368 2.190942 3.464514 3.742835 6 7 8 9 10 6 C 0.000000 7 C 3.624093 0.000000 8 C 4.150103 3.021541 0.000000 9 O 2.383131 3.351302 4.110835 0.000000 10 O 4.296774 4.387172 3.431238 2.677862 0.000000 11 S 3.031099 4.184437 3.623476 1.698701 1.455697 12 H 4.523437 1.082085 2.817635 4.250467 4.762467 13 H 3.994616 1.081045 4.101390 3.646207 5.093400 14 H 4.795916 4.101030 1.080144 4.805922 3.637565 15 H 4.846106 2.809248 1.080745 4.703824 4.118644 16 H 2.214733 2.696225 4.682490 2.018791 4.498259 17 H 1.079697 4.300990 5.139233 3.160454 5.312787 18 H 2.157100 5.140100 4.315052 3.852508 4.668237 19 H 3.361664 4.662882 2.663826 3.671859 2.962360 11 12 13 14 15 11 S 0.000000 12 H 4.821721 0.000000 13 H 4.808742 1.804411 0.000000 14 H 3.963603 3.852104 5.180240 0.000000 15 H 4.456936 2.232826 3.846268 1.801737 0.000000 16 H 3.585318 3.778003 2.505465 5.607913 5.005141 17 H 3.990106 5.242963 4.469376 5.793887 5.776617 18 H 3.481942 5.779943 5.788791 4.490364 5.260884 19 H 2.493061 4.988686 5.588458 2.482276 3.744278 16 17 18 19 16 H 0.000000 17 H 2.496391 0.000000 18 H 4.340088 2.600396 0.000000 19 H 4.850253 4.320135 2.459898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3425145 1.1431645 0.9694051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9725737799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000715 0.000019 0.000493 Rot= 1.000000 0.000126 -0.000054 0.000066 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) = -0.313605256675E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921868 -0.000506827 -0.000113593 2 6 0.000131434 -0.000360555 -0.000074818 3 6 0.000147982 -0.000582640 -0.000216998 4 6 0.000304615 -0.000680508 -0.000609173 5 6 0.000806833 -0.000844933 -0.000901450 6 6 -0.000507697 -0.000803229 -0.000584062 7 6 -0.000904469 0.000588726 0.001062919 8 6 -0.000713699 0.000362294 0.001229013 9 8 0.001552155 -0.000034351 -0.000200149 10 8 -0.001624368 0.001731210 -0.002607736 11 16 0.002371831 0.001053172 0.002572874 12 1 -0.000142076 0.000144468 0.000162714 13 1 -0.000093869 0.000069677 0.000120134 14 1 -0.000105443 0.000086076 0.000153762 15 1 -0.000078413 0.000039539 0.000154730 16 1 0.000081361 -0.000090831 -0.000095886 17 1 -0.000107661 -0.000098403 -0.000060504 18 1 -0.000183896 -0.000052499 -0.000004804 19 1 -0.000012749 -0.000020386 0.000013028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607736 RMS 0.000826869 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012713233 at pt 36 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 = 0.30441 NET REACTION COORDINATE UP TO THIS POINT = 4.87224 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143554 1.270824 1.572054 2 6 0 0.419525 -0.155404 1.239409 3 6 0 -0.801077 -0.834319 0.666184 4 6 0 -1.446487 -0.037329 -0.406396 5 6 0 -0.696265 1.260424 -0.688135 6 6 0 -0.443202 1.998461 0.608309 7 6 0 -2.512376 -0.407328 -1.117236 8 6 0 -1.190369 -2.053217 1.048967 9 8 0 0.595069 0.886557 -1.225410 10 8 0 1.720949 -1.462610 -0.696665 11 16 0 1.582255 -0.086659 -0.241227 12 1 0 -3.039288 -1.339221 -0.959690 13 1 0 -2.933874 0.187645 -1.915373 14 1 0 -0.684595 -2.631149 1.808471 15 1 0 -2.035753 -2.570632 0.618208 16 1 0 -1.139172 1.881481 -1.492026 17 1 0 -0.715172 3.040938 0.678737 18 1 0 0.424036 1.640847 2.550845 19 1 0 0.883987 -0.726623 2.062664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490282 0.000000 3 C 2.478822 1.509762 0.000000 4 C 2.855479 2.490906 1.483973 0.000000 5 C 2.411195 2.639125 2.496621 1.525245 0.000000 6 C 1.342588 2.404520 2.855883 2.486090 1.513111 7 C 4.135510 3.770051 2.508277 1.333534 2.502755 8 C 3.619699 2.495941 1.335583 2.499496 3.773841 9 O 2.859603 2.681759 2.913549 2.385854 1.447752 10 O 3.886763 2.674112 2.934743 3.485445 3.641141 11 S 2.683396 1.883866 2.657567 3.033644 2.684402 12 H 4.832448 4.266245 2.812114 2.130276 3.510221 13 H 4.775562 4.616884 3.501096 2.130715 2.768368 14 H 3.995888 2.769878 2.132366 3.494856 4.623583 15 H 4.518406 3.499658 2.131082 2.795474 4.263538 16 H 3.377407 3.746889 3.485363 2.225953 1.108206 17 H 2.160724 3.437803 3.876229 3.344856 2.244755 18 H 1.083336 2.224050 3.343545 3.880773 3.448302 19 H 2.186031 1.104429 2.191162 3.464461 3.743320 6 7 8 9 10 6 C 0.000000 7 C 3.612036 0.000000 8 C 4.143493 3.024746 0.000000 9 O 2.382616 3.367797 4.123451 0.000000 10 O 4.285501 4.383097 3.445550 2.658151 0.000000 11 S 3.028517 4.199551 3.635849 1.700089 1.455988 12 H 4.509812 1.082073 2.821879 4.270041 4.769095 13 H 3.981391 1.081053 4.104703 3.663055 5.086843 14 H 4.788731 4.104379 1.080120 4.818323 3.664400 15 H 4.838691 2.814040 1.080716 4.719355 4.131515 16 H 2.215731 2.695330 4.684134 2.017065 4.471670 17 H 1.079669 4.283223 5.129649 3.159725 5.301732 18 H 2.157183 5.125656 4.302098 3.854647 4.675441 19 H 3.361943 4.663582 2.662778 3.673861 2.975917 11 12 13 14 15 11 S 0.000000 12 H 4.841876 0.000000 13 H 4.824255 1.804373 0.000000 14 H 3.976720 3.856991 5.183809 0.000000 15 H 4.471995 2.239022 3.851460 1.801671 0.000000 16 H 3.583886 3.777134 2.503849 5.609256 5.007820 17 H 3.988279 5.222236 4.448969 5.783580 5.765181 18 H 3.481583 5.761881 5.773600 4.475503 5.246161 19 H 2.490993 4.990189 5.588983 2.480379 3.743221 16 17 18 19 16 H 0.000000 17 H 2.497264 0.000000 18 H 4.341236 2.600546 0.000000 19 H 4.850897 4.320541 2.460647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3461674 1.1395427 0.9696681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9899431991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000763 0.000032 0.000501 Rot= 1.000000 0.000152 -0.000049 0.000071 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) = -0.317754577474E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757135 -0.000325770 -0.000136168 2 6 0.000027274 -0.000243973 -0.000032660 3 6 0.000048999 -0.000460849 -0.000077454 4 6 0.000199018 -0.000534703 -0.000449195 5 6 0.000589802 -0.000621258 -0.000667203 6 6 -0.000433358 -0.000539255 -0.000479655 7 6 -0.000609326 0.000406207 0.000910159 8 6 -0.000627448 0.000302201 0.000929199 9 8 0.001284744 0.000202281 0.000071530 10 8 -0.000846635 0.001332729 -0.002069872 11 16 0.001616439 0.000396929 0.001678121 12 1 -0.000089258 0.000123095 0.000138161 13 1 -0.000066845 0.000042746 0.000095610 14 1 -0.000098164 0.000071556 0.000112360 15 1 -0.000065893 0.000033439 0.000108347 16 1 0.000063323 -0.000076167 -0.000074529 17 1 -0.000079335 -0.000066586 -0.000053886 18 1 -0.000143158 -0.000036006 -0.000016087 19 1 -0.000013046 -0.000006615 0.000013223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069872 RMS 0.000597101 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017041639 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 = 0.30465 NET REACTION COORDINATE UP TO THIS POINT = 5.17689 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134641 1.267096 1.570173 2 6 0 0.419561 -0.158364 1.238900 3 6 0 -0.800343 -0.838406 0.665251 4 6 0 -1.442423 -0.042713 -0.410438 5 6 0 -0.689681 1.253351 -0.695905 6 6 0 -0.448745 1.992535 0.602728 7 6 0 -2.520644 -0.403100 -1.107409 8 6 0 -1.198685 -2.050418 1.060197 9 8 0 0.606641 0.889045 -1.224132 10 8 0 1.715345 -1.452997 -0.715624 11 16 0 1.589018 -0.084603 -0.234060 12 1 0 -3.056170 -1.328402 -0.940336 13 1 0 -2.944252 0.193350 -1.903319 14 1 0 -0.698279 -2.623755 1.826650 15 1 0 -2.046578 -2.566746 0.633099 16 1 0 -1.131016 1.871420 -1.503090 17 1 0 -0.726782 3.033451 0.671781 18 1 0 0.405385 1.637490 2.551491 19 1 0 0.882238 -0.727273 2.064780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490925 0.000000 3 C 2.475119 1.509866 0.000000 4 C 2.850535 2.490115 1.484083 0.000000 5 C 2.411390 2.639474 2.498087 1.525744 0.000000 6 C 1.342591 2.405210 2.853376 2.481156 1.513568 7 C 4.124262 3.769598 2.508237 1.333495 2.503116 8 C 3.611611 2.496102 1.335527 2.500611 3.775960 9 O 2.858994 2.683019 2.921209 2.393520 1.446442 10 O 3.888753 2.678674 2.934829 3.471821 3.620616 11 S 2.682826 1.882200 2.661958 3.036856 2.682516 12 H 4.818769 4.266001 2.811897 2.130250 3.510764 13 H 4.764206 4.616544 3.501203 2.130707 2.768491 14 H 3.987261 2.770049 2.132307 3.495724 4.625506 15 H 4.509342 3.499877 2.131031 2.797269 4.266212 16 H 3.378171 3.747375 3.486288 2.225931 1.108302 17 H 2.160826 3.438518 3.872561 3.338581 2.245149 18 H 1.083273 2.224452 3.337925 3.874339 3.448523 19 H 2.186560 1.104449 2.191372 3.464012 3.743686 6 7 8 9 10 6 C 0.000000 7 C 3.599500 0.000000 8 C 4.137289 3.026508 0.000000 9 O 2.380955 3.385731 4.137367 0.000000 10 O 4.277034 4.381711 3.464394 2.640637 0.000000 11 S 3.027737 4.213490 3.648399 1.700970 1.456147 12 H 4.495368 1.082075 2.823772 4.291130 4.778428 13 H 3.967983 1.081049 4.106571 3.681593 5.082610 14 H 4.782299 4.106218 1.080079 4.832168 3.695864 15 H 4.831256 2.816997 1.080707 4.736177 4.148682 16 H 2.216897 2.694637 4.685705 2.015522 4.446754 17 H 1.079620 4.265365 5.120477 3.157686 5.293117 18 H 2.157145 5.110108 4.289250 3.854349 4.684138 19 H 3.362509 4.663420 2.662733 3.674967 2.991887 11 12 13 14 15 11 S 0.000000 12 H 4.860414 0.000000 13 H 4.838824 1.804326 0.000000 14 H 3.990681 3.859249 5.185860 0.000000 15 H 4.486709 2.242425 3.854525 1.801589 0.000000 16 H 3.582604 3.776476 2.502784 5.610795 5.009877 17 H 3.988200 5.201031 4.428824 5.773951 5.753743 18 H 3.482224 5.742102 5.757685 4.461129 5.231438 19 H 2.489423 4.990304 5.588863 2.480198 3.743172 16 17 18 19 16 H 0.000000 17 H 2.498757 0.000000 18 H 4.342221 2.600734 0.000000 19 H 4.851401 4.321162 2.460972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3497932 1.1355333 0.9693401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9806891655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000806 0.000041 0.000514 Rot= 1.000000 0.000170 -0.000049 0.000074 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) = -0.320723359085E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526755 -0.000212562 -0.000126984 2 6 -0.000001405 -0.000163690 -0.000037828 3 6 -0.000011620 -0.000344934 -0.000014559 4 6 0.000081230 -0.000383431 -0.000324514 5 6 0.000384519 -0.000408285 -0.000441276 6 6 -0.000347707 -0.000351844 -0.000332640 7 6 -0.000355464 0.000260098 0.000680969 8 6 -0.000494983 0.000275704 0.000653226 9 8 0.000902246 0.000263516 0.000172605 10 8 -0.000334379 0.000951194 -0.001422619 11 16 0.001038719 0.000031234 0.000976637 12 1 -0.000042003 0.000099544 0.000100954 13 1 -0.000043086 0.000023565 0.000068757 14 1 -0.000079314 0.000060113 0.000072219 15 1 -0.000051104 0.000031763 0.000075684 16 1 0.000046083 -0.000056192 -0.000049208 17 1 -0.000058199 -0.000047140 -0.000037588 18 1 -0.000097057 -0.000026784 -0.000020945 19 1 -0.000009721 -0.000001871 0.000007110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422619 RMS 0.000399159 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024194301 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 = 0.30481 NET REACTION COORDINATE UP TO THIS POINT = 5.48169 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125781 1.263218 1.567831 2 6 0 0.419504 -0.161554 1.237883 3 6 0 -0.800148 -0.842342 0.664612 4 6 0 -1.438533 -0.048029 -0.414444 5 6 0 -0.683599 1.246549 -0.703379 6 6 0 -0.455201 1.986685 0.597438 7 6 0 -2.528621 -0.399230 -1.097435 8 6 0 -1.208746 -2.046662 1.072312 9 8 0 0.618382 0.892792 -1.221626 10 8 0 1.713040 -1.443540 -0.734698 11 16 0 1.595544 -0.083426 -0.227895 12 1 0 -3.072198 -1.317979 -0.920425 13 1 0 -2.954544 0.198239 -1.891323 14 1 0 -0.714287 -2.615398 1.845956 15 1 0 -2.059771 -2.561156 0.649241 16 1 0 -1.123154 1.861401 -1.514074 17 1 0 -0.739619 3.025873 0.665490 18 1 0 0.387482 1.633808 2.551458 19 1 0 0.880623 -0.727992 2.066340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491683 0.000000 3 C 2.471140 1.509855 0.000000 4 C 2.845323 2.489051 1.484193 0.000000 5 C 2.411176 2.639715 2.499690 1.526219 0.000000 6 C 1.342612 2.406286 2.850770 2.476067 1.513966 7 C 4.112569 3.768507 2.507743 1.333458 2.503592 8 C 3.603028 2.496446 1.335500 2.501556 3.778108 9 O 2.856736 2.683353 2.929301 2.401580 1.445295 10 O 3.891988 2.684734 2.938643 3.461564 3.602977 11 S 2.682963 1.880872 2.666807 3.040013 2.681308 12 H 4.804276 4.264692 2.810834 2.130176 3.511313 13 H 4.752718 4.615797 3.501005 2.130753 2.768999 14 H 3.978282 2.770665 2.132293 3.496473 4.627601 15 H 4.499587 3.500199 2.131011 2.798779 4.268729 16 H 3.378728 3.747721 3.487296 2.225888 1.108367 17 H 2.161038 3.439606 3.868688 3.332208 2.245648 18 H 1.083211 2.224821 3.331962 3.867749 3.448355 19 H 2.187056 1.104456 2.191554 3.463398 3.743922 6 7 8 9 10 6 C 0.000000 7 C 3.586677 0.000000 8 C 4.130524 3.027195 0.000000 9 O 2.378692 3.404170 4.152221 0.000000 10 O 4.271100 4.383361 3.487962 2.625609 0.000000 11 S 3.028546 4.226650 3.661813 1.701572 1.456215 12 H 4.480333 1.082085 2.823905 4.312610 4.790487 13 H 3.954641 1.081036 4.107375 3.700905 5.081295 14 H 4.775467 4.106916 1.080034 4.847005 3.731614 15 H 4.822881 2.818621 1.080711 4.754198 4.171145 16 H 2.218185 2.694323 4.687183 2.014120 4.424258 17 H 1.079553 4.247324 5.110401 3.155219 5.286938 18 H 2.157042 5.094244 4.275708 3.852088 4.693186 19 H 3.363267 4.662671 2.663165 3.675109 3.008445 11 12 13 14 15 11 S 0.000000 12 H 4.877656 0.000000 13 H 4.852796 1.804273 0.000000 14 H 4.005878 3.859522 5.186768 0.000000 15 H 4.502203 2.243736 3.856079 1.801498 0.000000 16 H 3.581610 3.776195 2.502481 5.612371 5.011606 17 H 3.989845 5.179295 4.408934 5.763512 5.740901 18 H 3.483261 5.721574 5.741803 4.446051 5.215860 19 H 2.487990 4.989354 5.588337 2.480848 3.743604 16 17 18 19 16 H 0.000000 17 H 2.500719 0.000000 18 H 4.343084 2.600976 0.000000 19 H 4.851747 4.321928 2.461021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3536111 1.1309464 0.9684654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9475391289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000853 0.000049 0.000539 Rot= 1.000000 0.000181 -0.000050 0.000081 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) = -0.322589035451E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278407 -0.000136718 -0.000079536 2 6 0.000001084 -0.000103712 -0.000046620 3 6 -0.000053279 -0.000254883 0.000019869 4 6 -0.000030608 -0.000241980 -0.000214632 5 6 0.000201026 -0.000216758 -0.000224087 6 6 -0.000219237 -0.000207088 -0.000174222 7 6 -0.000129390 0.000141531 0.000403076 8 6 -0.000324175 0.000258206 0.000388415 9 8 0.000469219 0.000195327 0.000147958 10 8 -0.000030532 0.000596249 -0.000743257 11 16 0.000564743 -0.000105919 0.000407573 12 1 -0.000002148 0.000074010 0.000055567 13 1 -0.000019598 0.000010477 0.000040355 14 1 -0.000054667 0.000050620 0.000033242 15 1 -0.000031694 0.000031160 0.000048332 16 1 0.000028690 -0.000033778 -0.000022379 17 1 -0.000034644 -0.000033195 -0.000019551 18 1 -0.000051972 -0.000021123 -0.000019630 19 1 -0.000004413 -0.000002426 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743257 RMS 0.000221071 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039962961 at pt 73 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 = 0.30471 NET REACTION COORDINATE UP TO THIS POINT = 5.78640 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118144 1.258014 1.565642 2 6 0 0.419875 -0.165906 1.235642 3 6 0 -0.801039 -0.845998 0.664299 4 6 0 -1.435288 -0.053251 -0.418488 5 6 0 -0.678620 1.240278 -0.709662 6 6 0 -0.461841 1.980223 0.593675 7 6 0 -2.535428 -0.396220 -1.089343 8 6 0 -1.222671 -2.040601 1.087101 9 8 0 0.628625 0.896981 -1.218894 10 8 0 1.715920 -1.434024 -0.752731 11 16 0 1.601886 -0.082224 -0.223533 12 1 0 -3.085905 -1.309123 -0.903655 13 1 0 -2.963203 0.202119 -1.881560 14 1 0 -0.734928 -2.604582 1.868395 15 1 0 -2.078678 -2.551591 0.669830 16 1 0 -1.116561 1.852675 -1.523137 17 1 0 -0.752818 3.017506 0.661904 18 1 0 0.372203 1.627975 2.551427 19 1 0 0.880062 -0.730741 2.065731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.466613 1.509831 0.000000 4 C 2.840658 2.488066 1.484301 0.000000 5 C 2.410841 2.639745 2.501060 1.526612 0.000000 6 C 1.342642 2.407367 2.847379 2.471253 1.514331 7 C 4.102058 3.767283 2.507123 1.333410 2.504000 8 C 3.592721 2.496899 1.335519 2.502312 3.780015 9 O 2.853870 2.682919 2.937402 2.409010 1.444319 10 O 3.895486 2.691000 2.947682 3.456641 3.589925 11 S 2.683072 1.879719 2.673134 3.043562 2.680678 12 H 4.790986 4.263101 2.809551 2.130055 3.511709 13 H 4.742658 4.614933 3.500700 2.130801 2.769556 14 H 3.967245 2.771477 2.132331 3.497088 4.629524 15 H 4.487939 3.500629 2.131065 2.800015 4.270998 16 H 3.379153 3.747822 3.488161 2.225846 1.108406 17 H 2.161279 3.440712 3.863806 3.326043 2.246161 18 H 1.083139 2.225213 3.325401 3.861858 3.448078 19 H 2.187636 1.104471 2.191665 3.462829 3.743956 6 7 8 9 10 6 C 0.000000 7 C 3.574884 0.000000 8 C 4.121815 3.027248 0.000000 9 O 2.376538 3.420583 4.168249 0.000000 10 O 4.267615 4.389112 3.519693 2.614021 0.000000 11 S 3.029931 4.238583 3.678468 1.702005 1.456166 12 H 4.466263 1.082080 2.823085 4.331744 4.805819 13 H 3.942747 1.081021 4.107577 3.717955 5.083838 14 H 4.766542 4.106930 1.079994 4.863288 3.774541 15 H 4.812203 2.819385 1.080729 4.773826 4.203761 16 H 2.219419 2.694232 4.688518 2.012856 4.406684 17 H 1.079481 4.230613 5.097647 3.153159 5.283179 18 H 2.156966 5.080048 4.259851 3.849081 4.700945 19 H 3.364071 4.661756 2.663632 3.674433 3.022746 11 12 13 14 15 11 S 0.000000 12 H 4.893182 0.000000 13 H 4.865176 1.804219 0.000000 14 H 4.024817 3.858699 5.186997 0.000000 15 H 4.521330 2.243676 3.856797 1.801397 0.000000 16 H 3.580887 3.776114 2.502576 5.613846 5.013215 17 H 3.992111 5.158875 4.391061 5.750114 5.724754 18 H 3.483864 5.702863 5.727946 4.427958 5.197692 19 H 2.486430 4.988053 5.587666 2.481616 3.744086 16 17 18 19 16 H 0.000000 17 H 2.502708 0.000000 18 H 4.343844 2.601301 0.000000 19 H 4.851856 4.322775 2.461171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577463 1.1251386 0.9671185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8813411110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_IRC_xs3015.chk" B after Tr= -0.000898 0.000046 0.000589 Rot= 1.000000 0.000182 -0.000044 0.000106 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) = -0.323428099742E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048903 -0.000064888 -0.000012477 2 6 0.000001210 -0.000053443 -0.000031094 3 6 -0.000095469 -0.000228399 0.000067777 4 6 -0.000089862 -0.000109228 -0.000089598 5 6 0.000049124 -0.000050271 -0.000032806 6 6 -0.000051642 -0.000073150 -0.000034309 7 6 0.000052265 0.000030591 0.000108473 8 6 -0.000103335 0.000252855 0.000108751 9 8 0.000065420 0.000059539 0.000045970 10 8 0.000085405 0.000265857 -0.000147121 11 16 0.000144941 -0.000099987 0.000003850 12 1 0.000023483 0.000040020 0.000009945 13 1 0.000001734 0.000000175 0.000010665 14 1 -0.000026160 0.000043971 -0.000007641 15 1 0.000000052 0.000034496 0.000021691 16 1 0.000009857 -0.000010423 0.000000145 17 1 -0.000006578 -0.000019085 -0.000004760 18 1 -0.000012011 -0.000014243 -0.000013222 19 1 0.000000467 -0.000004387 -0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265857 RMS 0.000080574 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104028675 at pt 149 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 = 0.30107 NET REACTION COORDINATE UP TO THIS POINT = 6.08748 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001280 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08748 2 -0.04179 -5.78640 3 -0.04161 -5.48169 4 -0.04131 -5.17689 5 -0.04090 -4.87224 6 -0.04035 -4.56783 7 -0.03964 -4.26374 8 -0.03871 -3.96015 9 -0.03745 -3.65678 10 -0.03574 -3.35291 11 -0.03346 -3.04873 12 -0.03054 -2.74460 13 -0.02692 -2.44027 14 -0.02263 -2.13554 15 -0.01786 -1.83057 16 -0.01300 -1.52550 17 -0.00847 -1.22040 18 -0.00470 -0.91528 19 -0.00199 -0.61017 20 -0.00046 -0.30510 21 0.00000 0.00000 22 -0.00036 0.30503 23 -0.00126 0.61005 24 -0.00246 0.91510 25 -0.00380 1.22018 26 -0.00518 1.52527 27 -0.00653 1.83037 28 -0.00783 2.13549 29 -0.00906 2.44062 30 -0.01020 2.74576 31 -0.01126 3.05091 32 -0.01224 3.35605 33 -0.01314 3.66120 34 -0.01396 3.96634 35 -0.01471 4.27147 36 -0.01540 4.57660 37 -0.01602 4.88172 38 -0.01659 5.18684 39 -0.01712 5.49195 40 -0.01759 5.79706 41 -0.01803 6.10217 42 -0.01843 6.40729 43 -0.01880 6.71241 44 -0.01913 7.01754 45 -0.01944 7.32267 46 -0.01972 7.62781 47 -0.01998 7.93295 48 -0.02022 8.23809 49 -0.02044 8.54323 50 -0.02064 8.84837 51 -0.02083 9.15351 52 -0.02100 9.45864 53 -0.02116 9.76378 54 -0.02131 10.06891 55 -0.02144 10.37404 56 -0.02157 10.67917 57 -0.02169 10.98430 58 -0.02180 11.28944 59 -0.02191 11.59457 60 -0.02200 11.89970 61 -0.02209 12.20483 62 -0.02218 12.50997 63 -0.02226 12.81510 64 -0.02233 13.12023 65 -0.02240 13.42536 66 -0.02246 13.73049 67 -0.02252 14.03562 68 -0.02258 14.34075 69 -0.02263 14.64589 70 -0.02268 14.95102 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118144 1.258014 1.565642 2 6 0 0.419875 -0.165906 1.235642 3 6 0 -0.801039 -0.845998 0.664299 4 6 0 -1.435288 -0.053251 -0.418488 5 6 0 -0.678620 1.240278 -0.709662 6 6 0 -0.461841 1.980223 0.593675 7 6 0 -2.535428 -0.396220 -1.089343 8 6 0 -1.222671 -2.040601 1.087101 9 8 0 0.628625 0.896981 -1.218894 10 8 0 1.715920 -1.434024 -0.752731 11 16 0 1.601886 -0.082224 -0.223533 12 1 0 -3.085905 -1.309123 -0.903655 13 1 0 -2.963203 0.202119 -1.881560 14 1 0 -0.734928 -2.604582 1.868395 15 1 0 -2.078678 -2.551591 0.669830 16 1 0 -1.116561 1.852675 -1.523137 17 1 0 -0.752818 3.017506 0.661904 18 1 0 0.372203 1.627975 2.551427 19 1 0 0.880062 -0.730741 2.065731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.466613 1.509831 0.000000 4 C 2.840658 2.488066 1.484301 0.000000 5 C 2.410841 2.639745 2.501060 1.526612 0.000000 6 C 1.342642 2.407367 2.847379 2.471253 1.514331 7 C 4.102058 3.767283 2.507123 1.333410 2.504000 8 C 3.592721 2.496899 1.335519 2.502312 3.780015 9 O 2.853870 2.682919 2.937402 2.409010 1.444319 10 O 3.895486 2.691000 2.947682 3.456641 3.589925 11 S 2.683072 1.879719 2.673134 3.043562 2.680678 12 H 4.790986 4.263101 2.809551 2.130055 3.511709 13 H 4.742658 4.614933 3.500700 2.130801 2.769556 14 H 3.967245 2.771477 2.132331 3.497088 4.629524 15 H 4.487939 3.500629 2.131065 2.800015 4.270998 16 H 3.379153 3.747822 3.488161 2.225846 1.108406 17 H 2.161279 3.440712 3.863806 3.326043 2.246161 18 H 1.083139 2.225213 3.325401 3.861858 3.448078 19 H 2.187636 1.104471 2.191665 3.462829 3.743956 6 7 8 9 10 6 C 0.000000 7 C 3.574884 0.000000 8 C 4.121815 3.027248 0.000000 9 O 2.376538 3.420583 4.168249 0.000000 10 O 4.267615 4.389112 3.519693 2.614021 0.000000 11 S 3.029931 4.238583 3.678468 1.702005 1.456166 12 H 4.466263 1.082080 2.823085 4.331744 4.805819 13 H 3.942747 1.081021 4.107577 3.717955 5.083838 14 H 4.766542 4.106930 1.079994 4.863288 3.774541 15 H 4.812203 2.819385 1.080729 4.773826 4.203761 16 H 2.219419 2.694232 4.688518 2.012856 4.406684 17 H 1.079481 4.230613 5.097647 3.153159 5.283179 18 H 2.156966 5.080048 4.259851 3.849081 4.700945 19 H 3.364071 4.661756 2.663632 3.674433 3.022746 11 12 13 14 15 11 S 0.000000 12 H 4.893182 0.000000 13 H 4.865176 1.804219 0.000000 14 H 4.024817 3.858699 5.186997 0.000000 15 H 4.521330 2.243676 3.856797 1.801397 0.000000 16 H 3.580887 3.776114 2.502576 5.613846 5.013215 17 H 3.992111 5.158875 4.391061 5.750114 5.724754 18 H 3.483864 5.702863 5.727946 4.427958 5.197692 19 H 2.486430 4.988053 5.587666 2.481616 3.744086 16 17 18 19 16 H 0.000000 17 H 2.502708 0.000000 18 H 4.343844 2.601301 0.000000 19 H 4.851856 4.322775 2.461171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577463 1.1251386 0.9671185 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11250 -1.03866 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49407 Alpha occ. eigenvalues -- -0.47268 -0.46697 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00908 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13554 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20426 0.20696 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413732 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914735 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045740 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250499 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.313041 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.357920 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572442 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652826 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839247 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 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 0.843088 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839193 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851039 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835787 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850358 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.821062 Mulliken charges: 1 1 C -0.095525 2 C -0.413732 3 C 0.085265 4 C -0.045740 5 C 0.156450 6 C -0.250499 7 C -0.313041 8 C -0.357920 9 O -0.572442 10 O -0.652826 11 S 1.177113 12 H 0.160753 13 H 0.156912 14 H 0.160807 15 H 0.162671 16 H 0.148961 17 H 0.164213 18 H 0.149642 19 H 0.178938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054117 2 C -0.234794 3 C 0.085265 4 C -0.045740 5 C 0.305411 6 C -0.086286 7 C 0.004624 8 C -0.034442 9 O -0.572442 10 O -0.652826 11 S 1.177113 APT charges: 1 1 C -0.095525 2 C -0.413732 3 C 0.085265 4 C -0.045740 5 C 0.156450 6 C -0.250499 7 C -0.313041 8 C -0.357920 9 O -0.572442 10 O -0.652826 11 S 1.177113 12 H 0.160753 13 H 0.156912 14 H 0.160807 15 H 0.162671 16 H 0.148961 17 H 0.164213 18 H 0.149642 19 H 0.178938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054117 2 C -0.234794 3 C 0.085265 4 C -0.045740 5 C 0.305411 6 C -0.086286 7 C 0.004624 8 C -0.034442 9 O -0.572442 10 O -0.652826 11 S 1.177113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1084 Y= 1.5581 Z= 3.1229 Tot= 3.6618 N-N= 3.528813411110D+02 E-N=-6.338373889662D+02 KE=-3.453722724582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.010 -8.792 86.513 12.514 -11.305 66.940 This type of calculation cannot be archived. A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 25 minutes 55.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:41:23 2018.