Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7792. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.656 -0.72983 -0.64523 C 0.65613 0.73 -0.64514 C 1.80187 1.41349 -0.05875 C 2.85299 0.72378 0.44645 C 2.85284 -0.7242 0.44637 C 1.80155 -1.41364 -0.05884 C -0.48521 -1.41299 -0.99093 C -0.48503 1.41349 -0.99055 H 1.78429 2.50324 -0.05892 H 3.71975 1.23152 0.86838 H 3.71953 -1.23216 0.86819 H 1.78372 -2.50339 -0.05911 H -1.17773 -1.092 -1.76329 H -1.17754 1.09291 -1.76308 H -0.60122 2.46583 -0.75781 H -0.6016 -2.46538 -0.75854 S -1.81082 0.00015 0.37051 O -3.12556 -0.00033 -0.18096 O -1.42232 -0.00011 1.74041 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 0.656004 -0.729832 -0.645227 2 6 0 0.656129 0.729995 -0.645137 3 6 0 1.801871 1.413490 -0.058749 4 6 0 2.852988 0.723781 0.446452 5 6 0 2.852844 -0.724200 0.446370 6 6 0 1.801551 -1.413639 -0.058835 7 6 0 -0.485213 -1.412987 -0.990927 8 6 0 -0.485030 1.413492 -0.990553 9 1 0 1.784289 2.503243 -0.058919 10 1 0 3.719746 1.231515 0.868375 11 1 0 3.719525 -1.232155 0.868185 12 1 0 1.783717 -2.503385 -0.059108 13 1 0 -1.177734 -1.092002 -1.763288 14 1 0 -1.177538 1.092908 -1.763082 15 1 0 -0.601216 2.465828 -0.757810 16 1 0 -0.601602 -2.465383 -0.758541 17 16 0 -1.810816 0.000149 0.370513 18 8 0 -3.125558 -0.000332 -0.180957 19 8 0 -1.422317 -0.000112 1.740408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459827 0.000000 3 C 2.500159 1.457306 0.000000 4 C 2.851577 2.453119 1.354907 0.000000 5 C 2.453105 2.851601 2.435038 1.447981 0.000000 6 C 1.457301 2.500182 2.827129 2.435036 1.354908 7 C 1.374258 2.452469 3.753489 4.216091 3.699037 8 C 2.452559 1.374309 2.469448 3.699061 4.216145 9 H 3.474127 2.181927 1.089895 2.136353 3.437079 10 H 3.940100 3.453692 2.137971 1.089533 2.180465 11 H 3.453680 3.940123 3.396475 2.180466 1.089533 12 H 2.181917 3.474137 3.916917 3.437082 2.136361 13 H 2.178032 2.816556 4.249822 4.942341 4.611228 14 H 2.816710 2.178036 3.447376 4.611229 4.942422 15 H 3.435916 2.146329 2.714945 4.051728 4.853541 16 H 2.146288 3.435868 4.616497 4.853552 4.051756 17 S 2.765827 2.765870 3.902987 4.720220 4.720186 18 O 3.879166 3.879433 5.127707 6.054832 6.054652 19 O 3.247024 3.247125 3.953558 4.525105 4.525024 6 7 8 9 10 6 C 0.000000 7 C 2.469430 0.000000 8 C 3.753561 2.826479 0.000000 9 H 3.916920 4.621270 2.684270 0.000000 10 H 3.396473 5.303968 4.600964 2.494626 0.000000 11 H 2.137973 4.600959 5.304021 4.307883 2.463670 12 H 1.089892 2.684269 4.621334 5.006628 4.307889 13 H 3.447427 1.085891 2.711910 4.960266 6.025752 14 H 4.249966 2.712019 1.085883 3.696706 5.561220 15 H 4.616505 3.887545 1.084011 2.486058 4.778987 16 H 2.714940 1.084014 3.887556 5.556005 5.915062 17 S 3.902862 2.368057 2.368068 4.401667 5.687815 18 O 5.127256 3.102107 3.102698 5.512656 7.033970 19 O 3.953310 3.214743 3.214799 4.448223 5.358933 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561244 3.696813 0.000000 14 H 6.025837 4.960432 2.184910 0.000000 15 H 5.915044 5.556003 3.741860 1.796560 0.000000 16 H 4.779040 2.486041 1.796558 3.741957 4.931211 17 S 5.687787 4.401468 2.479253 2.479393 2.969144 18 O 7.033722 5.511906 2.736701 2.737348 3.575892 19 O 5.358847 4.447841 3.678033 3.678186 3.605019 16 17 18 19 16 H 0.000000 17 S 2.969143 0.000000 18 O 3.574973 1.425716 0.000000 19 O 3.604980 1.423918 2.567620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052384 0.7010925 0.6546138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7096544763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175747598E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948726 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948866 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125544 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172201 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412673 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844509 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834133 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834114 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659682 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672872 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643874 Mulliken charges: 1 1 C 0.051274 2 C 0.051134 3 C -0.172148 4 C -0.125544 5 C -0.125487 6 C -0.172201 7 C -0.412673 8 C -0.412548 9 H 0.155480 10 H 0.150230 11 H 0.150226 12 H 0.155491 13 H 0.175734 14 H 0.175708 15 H 0.165867 16 H 0.165886 17 S 1.340318 18 O -0.672872 19 O -0.643874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051274 2 C 0.051134 3 C -0.016668 4 C 0.024686 5 C 0.024739 6 C -0.016711 7 C -0.071053 8 C -0.070973 17 S 1.340318 18 O -0.672872 19 O -0.643874 APT charges: 1 1 C 0.051274 2 C 0.051134 3 C -0.172148 4 C -0.125544 5 C -0.125487 6 C -0.172201 7 C -0.412673 8 C -0.412548 9 H 0.155480 10 H 0.150230 11 H 0.150226 12 H 0.155491 13 H 0.175734 14 H 0.175708 15 H 0.165867 16 H 0.165886 17 S 1.340318 18 O -0.672872 19 O -0.643874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051274 2 C 0.051134 3 C -0.016668 4 C 0.024686 5 C 0.024739 6 C -0.016711 7 C -0.071053 8 C -0.070973 17 S 1.340318 18 O -0.672872 19 O -0.643874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2231 Y= 0.0022 Z= -1.9517 Tot= 3.7680 N-N= 3.377096544763D+02 E-N=-6.035181942411D+02 KE=-3.434122383791D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.053 0.002 83.333 27.283 0.001 56.613 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006227 0.000003914 -0.000020086 2 6 -0.000024284 0.000032506 -0.000013870 3 6 -0.000001482 0.000009287 0.000009357 4 6 -0.000000185 0.000003458 0.000004044 5 6 -0.000004262 -0.000004163 0.000009706 6 6 0.000010117 -0.000007161 -0.000001664 7 6 -0.000005313 -0.000025944 0.000004461 8 6 0.000036138 -0.000004630 0.000005801 9 1 -0.000001117 -0.000000537 0.000000833 10 1 0.000003393 -0.000000296 -0.000005511 11 1 0.000002331 0.000000048 -0.000002972 12 1 -0.000000846 -0.000000754 0.000002449 13 1 0.000009578 0.000005237 -0.000000875 14 1 0.000002040 -0.000011093 0.000005863 15 1 -0.000001204 -0.000000023 -0.000002048 16 1 -0.000004817 -0.000000570 -0.000002097 17 16 -0.000013665 -0.000012412 -0.000003984 18 8 -0.000003541 0.000008869 0.000006856 19 8 0.000003347 0.000004265 0.000003735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036138 RMS 0.000010077 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 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701691 -0.727032 -0.663446 2 6 0 0.701815 0.727200 -0.663356 3 6 0 1.844206 1.412815 -0.080224 4 6 0 2.896931 0.722599 0.426041 5 6 0 2.896788 -0.723011 0.425959 6 6 0 1.843888 -1.412957 -0.080311 7 6 0 -0.453978 -1.404296 -0.998416 8 6 0 -0.453798 1.404806 -0.998045 9 1 0 1.826901 2.502436 -0.080245 10 1 0 3.762843 1.231926 0.847707 11 1 0 3.762622 -1.232558 0.847519 12 1 0 1.826331 -2.502571 -0.080435 13 1 0 -1.125943 -1.094961 -1.794383 14 1 0 -1.125744 1.095878 -1.794177 15 1 0 -0.571882 2.455495 -0.758009 16 1 0 -0.572265 -2.455047 -0.758740 17 16 0 -1.759024 0.000148 0.341497 18 8 0 -3.080013 -0.000323 -0.199369 19 8 0 -1.379820 -0.000105 1.716221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454231 0.000000 3 C 2.494881 1.454362 0.000000 4 C 2.847365 2.450580 1.356810 0.000000 5 C 2.450565 2.847389 2.434318 1.445610 0.000000 6 C 1.454357 2.494903 2.825772 2.434316 1.356810 7 C 1.380747 2.447733 3.749779 4.216794 3.704136 8 C 2.447824 1.380800 2.474527 3.704161 4.216849 9 H 3.469248 2.181123 1.089758 2.137547 3.435754 10 H 3.935956 3.450790 2.138912 1.089504 2.179381 11 H 3.450778 3.935979 3.396914 2.179381 1.089504 12 H 2.181113 3.469258 3.915427 3.435757 2.137556 13 H 2.180513 2.817835 4.248420 4.941389 4.609841 14 H 2.817991 2.180517 3.443645 4.609840 4.941470 15 H 3.429199 2.149015 2.717362 4.054327 4.851427 16 H 2.148972 3.429151 4.610865 4.851439 4.054354 17 S 2.755689 2.755733 3.893166 4.712430 4.712396 18 O 3.878757 3.879020 5.124362 6.052901 6.052723 19 O 3.244060 3.244159 3.951949 4.525204 4.525123 6 7 8 9 10 6 C 0.000000 7 C 2.474506 0.000000 8 C 3.749851 2.809101 0.000000 9 H 3.915430 4.616058 2.692347 0.000000 10 H 3.396912 5.304660 4.606164 2.494627 0.000000 11 H 2.138914 4.606157 5.304714 4.307893 2.464483 12 H 1.089755 2.692342 4.616123 5.005007 4.307899 13 H 3.443698 1.086641 2.708278 4.959720 6.024556 14 H 4.248565 2.708390 1.086634 3.692435 5.558448 15 H 4.610872 3.869067 1.084208 2.493136 4.781766 16 H 2.717354 1.084212 3.869078 5.549143 5.913341 17 S 3.893040 2.339011 2.339028 4.392968 5.680188 18 O 5.123915 3.083127 3.083711 5.509609 7.031321 19 O 3.951705 3.193460 3.193514 4.446691 5.359030 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.558475 3.692547 0.000000 14 H 6.024641 4.959888 2.190840 0.000000 15 H 5.913322 5.549139 3.739892 1.796932 0.000000 16 H 4.781819 2.493114 1.796927 3.739992 4.910542 17 S 5.680158 4.392767 2.482345 2.482493 2.940569 18 O 7.031076 5.508865 2.749671 2.750315 3.554411 19 O 5.358945 4.446315 3.686123 3.686276 3.578344 16 17 18 19 16 H 0.000000 17 S 2.940562 0.000000 18 O 3.553501 1.427427 0.000000 19 O 3.578313 1.426065 2.561277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206935 0.7029456 0.6560662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0005171984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.082140 0.000006 -0.037854 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370079709541E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041668 0.000975721 0.000617972 2 6 0.001023274 -0.000939833 0.000624126 3 6 -0.000524444 -0.000130015 -0.000483469 4 6 0.000230749 -0.000523506 0.000001135 5 6 0.000226817 0.000522848 0.000006937 6 6 -0.000512568 0.000132272 -0.000494661 7 6 -0.003558154 0.001977343 0.002778512 8 6 -0.003517381 -0.002008023 0.002779115 9 1 -0.000019357 -0.000017169 -0.000014693 10 1 -0.000011571 0.000004344 -0.000010002 11 1 -0.000012636 -0.000004575 -0.000007431 12 1 -0.000019048 0.000015884 -0.000013101 13 1 0.000372871 -0.000206857 -0.000128860 14 1 0.000365435 0.000201031 -0.000121989 15 1 -0.000222579 -0.000202808 0.000292408 16 1 -0.000226126 0.000202131 0.000292366 17 16 0.005013047 -0.000014817 -0.005397574 18 8 0.000661686 0.000010699 0.000514521 19 8 -0.000311684 0.000005330 -0.001235312 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397574 RMS 0.001402963 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 = 0.000004802 at pt 43 Maximum DWI gradient std dev = 0.055109012 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704660 -0.723714 -0.661227 2 6 0 0.704786 0.723910 -0.661110 3 6 0 1.842737 1.412081 -0.081896 4 6 0 2.897549 0.720989 0.425869 5 6 0 2.897393 -0.721395 0.425806 6 6 0 1.842427 -1.412205 -0.082025 7 6 0 -0.467103 -1.395483 -0.986191 8 6 0 -0.466889 1.395962 -0.985840 9 1 0 1.825905 2.501534 -0.081139 10 1 0 3.762254 1.232365 0.847415 11 1 0 3.761983 -1.233000 0.847313 12 1 0 1.825334 -2.501653 -0.081351 13 1 0 -1.115017 -1.100333 -1.807500 14 1 0 -1.114906 1.101128 -1.807170 15 1 0 -0.583825 2.445920 -0.741430 16 1 0 -0.584250 -2.445485 -0.742071 17 16 0 -1.751085 0.000117 0.332961 18 8 0 -3.078032 -0.000284 -0.197740 19 8 0 -1.380838 -0.000088 1.712455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447624 0.000000 3 C 2.488466 1.450518 0.000000 4 C 2.842131 2.447395 1.359435 0.000000 5 C 2.447391 2.842151 2.433471 1.442384 0.000000 6 C 1.450520 2.488484 2.824286 2.433465 1.359434 7 C 1.389210 2.443528 3.746402 4.218323 3.710520 8 C 2.443548 1.389217 2.480271 3.710520 4.218333 9 H 3.463512 2.180188 1.089583 2.139116 3.433999 10 H 3.930793 3.447070 2.140202 1.089459 2.177825 11 H 3.447069 3.930813 3.397556 2.177827 1.089460 12 H 2.180191 3.463525 3.913773 3.433997 2.139120 13 H 2.183348 2.820240 4.247145 4.940226 4.607676 14 H 2.820293 2.183352 3.438156 4.607686 4.940275 15 H 3.422456 2.152275 2.718825 4.056838 4.849041 16 H 2.152283 3.422460 4.605096 4.849079 4.056878 17 S 2.746457 2.746517 3.883465 4.705113 4.705055 18 O 3.879037 3.879288 5.120757 6.051172 6.050992 19 O 3.241497 3.241575 3.950361 4.525467 4.525373 6 7 8 9 10 6 C 0.000000 7 C 2.480267 0.000000 8 C 3.746414 2.791445 0.000000 9 H 3.913773 4.611263 2.701422 0.000000 10 H 3.397550 5.306144 4.612293 2.494484 0.000000 11 H 2.140205 4.612299 5.306151 4.307802 2.465365 12 H 1.089582 2.701410 4.611267 5.003186 4.307802 13 H 3.438168 1.086947 2.706784 4.960120 6.023108 14 H 4.247209 2.706792 1.086939 3.686284 5.554344 15 H 4.605066 3.850962 1.084354 2.499175 4.783884 16 H 2.718840 1.084353 3.850962 5.542443 5.911442 17 S 3.883323 2.310081 2.310147 4.384453 5.672743 18 O 5.120334 3.063525 3.064094 5.506476 7.028605 19 O 3.950148 3.172496 3.172547 4.445030 5.358977 11 12 13 14 15 11 H 0.000000 12 H 2.494495 0.000000 13 H 5.554346 3.686320 0.000000 14 H 6.023162 4.960191 2.201461 0.000000 15 H 5.911395 5.542403 3.740933 1.796195 0.000000 16 H 4.783932 2.499161 1.796186 3.740921 4.891405 17 S 5.672659 4.384208 2.489407 2.489399 2.915264 18 O 7.028337 5.505760 2.766742 2.767170 3.535616 19 O 5.358838 4.444671 3.697470 3.697452 3.555241 16 17 18 19 16 H 0.000000 17 S 2.915162 0.000000 18 O 3.534721 1.429136 0.000000 19 O 3.555167 1.428316 2.555252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359600 0.7046511 0.6574745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2746699344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000056 -0.000001 0.000046 Rot= 1.000000 0.000001 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263797399668E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002108212 0.001975201 0.001444782 2 6 0.002106285 -0.001973575 0.001446643 3 6 -0.001056746 -0.000382955 -0.001114174 4 6 0.000485189 -0.001127819 -0.000037183 5 6 0.000483471 0.001128924 -0.000035411 6 6 -0.001055693 0.000385476 -0.001119519 7 6 -0.007992445 0.004958787 0.006697070 8 6 -0.007988500 -0.004961333 0.006694254 9 1 -0.000046135 -0.000042491 -0.000038423 10 1 -0.000035457 0.000017551 -0.000004663 11 1 -0.000035978 -0.000017519 -0.000003989 12 1 -0.000045923 0.000042670 -0.000039033 13 1 0.000714427 -0.000392634 -0.000446383 14 1 0.000712618 0.000390864 -0.000448296 15 1 -0.000536576 -0.000453242 0.000724902 16 1 -0.000536410 0.000453186 0.000725500 17 16 0.011902921 -0.000017164 -0.012759094 18 8 0.001561658 0.000011340 0.001182541 19 8 -0.000744918 0.000004734 -0.002869524 ------------------------------------------------------------------- Cartesian Forces: Max 0.012759094 RMS 0.003288307 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 = 0.000005550 at pt 69 Maximum DWI gradient std dev = 0.025529648 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # 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 0.708065 -0.720354 -0.658736 2 6 0 0.708189 0.720551 -0.658617 3 6 0 1.841091 1.411352 -0.083792 4 6 0 2.898311 0.719112 0.425762 5 6 0 2.898152 -0.719517 0.425701 6 6 0 1.840783 -1.411472 -0.083929 7 6 0 -0.480642 -1.386720 -0.974224 8 6 0 -0.480427 1.387195 -0.973881 9 1 0 1.824955 2.500626 -0.081909 10 1 0 3.761505 1.232830 0.847413 11 1 0 3.761226 -1.233464 0.847320 12 1 0 1.824388 -2.500743 -0.082131 13 1 0 -1.102931 -1.107112 -1.820771 14 1 0 -1.102824 1.107892 -1.820445 15 1 0 -0.594725 2.436883 -0.726347 16 1 0 -0.595145 -2.436453 -0.726977 17 16 0 -1.743322 0.000108 0.324636 18 8 0 -3.075999 -0.000271 -0.196224 19 8 0 -1.381791 -0.000083 1.708770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440905 0.000000 3 C 2.481628 1.446062 0.000000 4 C 2.836437 2.443872 1.362555 0.000000 5 C 2.443867 2.836455 2.432604 1.438629 0.000000 6 C 1.446063 2.481644 2.822824 2.432599 1.362554 7 C 1.398785 2.439983 3.743329 4.220403 3.717687 8 C 2.439998 1.398790 2.486420 3.717687 4.220409 9 H 3.457584 2.179089 1.089396 2.140938 3.432017 10 H 3.925163 3.442861 2.141729 1.089404 2.175978 11 H 3.442859 3.925182 3.398373 2.175980 1.089404 12 H 2.179090 3.457595 3.912130 3.432015 2.140941 13 H 2.186233 2.823316 4.245824 4.938819 4.604946 14 H 2.823361 2.186240 3.431426 4.604961 4.938866 15 H 3.416135 2.155915 2.719888 4.059481 4.846676 16 H 2.155924 3.416142 4.599406 4.846713 4.059515 17 S 2.737770 2.737833 3.873814 4.698079 4.698016 18 O 3.879636 3.879880 5.116941 6.049525 6.049345 19 O 3.239039 3.239113 3.948721 4.525773 4.525678 6 7 8 9 10 6 C 0.000000 7 C 2.486413 0.000000 8 C 3.743336 2.773914 0.000000 9 H 3.912131 4.606893 2.711112 0.000000 10 H 3.398368 5.308127 4.618974 2.494228 0.000000 11 H 2.141732 4.618978 5.308130 4.307673 2.466294 12 H 1.089396 2.711095 4.606891 5.001369 4.307672 13 H 3.431429 1.087229 2.706714 4.961042 6.021401 14 H 4.245880 2.706711 1.087225 3.678873 5.549303 15 H 4.599373 3.833327 1.084520 2.504838 4.785729 16 H 2.719897 1.084520 3.833328 5.536041 5.909547 17 S 3.873666 2.281379 2.281460 4.376125 5.665335 18 O 5.116526 3.043583 3.044143 5.503354 7.025751 19 O 3.948515 3.151712 3.151763 4.443343 5.358685 11 12 13 14 15 11 H 0.000000 12 H 2.494237 0.000000 13 H 5.549297 3.678895 0.000000 14 H 6.021453 4.961103 2.215004 0.000000 15 H 5.909500 5.535997 3.743787 1.794835 0.000000 16 H 4.785767 2.504815 1.794820 3.743767 4.873336 17 S 5.665240 4.375873 2.497761 2.497758 2.891663 18 O 7.025482 5.502650 2.785184 2.785595 3.518163 19 O 5.358540 4.442995 3.709574 3.709554 3.533847 16 17 18 19 16 H 0.000000 17 S 2.891544 0.000000 18 O 3.517288 1.430847 0.000000 19 O 3.533776 1.430570 2.549380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510823 0.7062840 0.6588389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5389971872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.613254654809E-03 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003434346 0.003027472 0.002536185 2 6 0.003433155 -0.003027703 0.002537560 3 6 -0.001728502 -0.000669311 -0.001958967 4 6 0.000843251 -0.001953126 -0.000064323 5 6 0.000842401 0.001954251 -0.000062994 6 6 -0.001726965 0.000671560 -0.001963506 7 6 -0.013385846 0.008522965 0.011339468 8 6 -0.013386492 -0.008525084 0.011333359 9 1 -0.000077930 -0.000073035 -0.000056789 10 1 -0.000066191 0.000036090 0.000006567 11 1 -0.000066556 -0.000036030 0.000007054 12 1 -0.000077642 0.000073188 -0.000057443 13 1 0.001153330 -0.000664194 -0.000858060 14 1 0.001153433 0.000663534 -0.000858390 15 1 -0.000859550 -0.000735556 0.001164472 16 1 -0.000859042 0.000735171 0.001165015 17 16 0.019839220 -0.000018714 -0.021286614 18 8 0.002709830 0.000013098 0.001884214 19 8 -0.001174251 0.000005424 -0.004806808 ------------------------------------------------------------------- Cartesian Forces: Max 0.021286614 RMS 0.005511640 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 = 0.000003324 at pt 70 Maximum DWI gradient std dev = 0.010996930 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73267 # 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 0.711602 -0.717247 -0.656044 2 6 0 0.711724 0.717443 -0.655923 3 6 0 1.839344 1.410656 -0.085843 4 6 0 2.899178 0.717072 0.425681 5 6 0 2.899019 -0.717476 0.425622 6 6 0 1.839038 -1.410774 -0.085983 7 6 0 -0.494398 -1.377917 -0.962362 8 6 0 -0.494184 1.378390 -0.962024 9 1 0 1.824049 2.499753 -0.082549 10 1 0 3.760670 1.233327 0.847564 11 1 0 3.760388 -1.233960 0.847475 12 1 0 1.823485 -2.499867 -0.082778 13 1 0 -1.090121 -1.114835 -1.833495 14 1 0 -1.090013 1.115609 -1.833172 15 1 0 -0.605061 2.428134 -0.712243 16 1 0 -0.605475 -2.427708 -0.712868 17 16 0 -1.735668 0.000102 0.316414 18 8 0 -3.073867 -0.000262 -0.194810 19 8 0 -1.382660 -0.000080 1.705042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434691 0.000000 3 C 2.474855 1.441202 0.000000 4 C 2.830705 2.440250 1.366003 0.000000 5 C 2.440245 2.830723 2.431760 1.434549 0.000000 6 C 1.441201 2.474869 2.821430 2.431754 1.366002 7 C 1.408812 2.437042 3.740425 4.222795 3.725313 8 C 2.437055 1.408816 2.492807 3.725315 4.222800 9 H 3.451887 2.177763 1.089209 2.142931 3.429922 10 H 3.919489 3.438412 2.143405 1.089345 2.173962 11 H 3.438409 3.919507 3.399336 2.173964 1.089345 12 H 2.177763 3.451897 3.910557 3.429919 2.142933 13 H 2.188761 2.826759 4.244309 4.937031 4.601602 14 H 2.826801 2.188768 3.423645 4.601618 4.937076 15 H 3.410305 2.159527 2.720801 4.062302 4.844397 16 H 2.159536 3.410313 4.593838 4.844433 4.062331 17 S 2.729357 2.729422 3.864218 4.691245 4.691179 18 O 3.880281 3.880520 5.112946 6.047880 6.047702 19 O 3.236508 3.236579 3.946993 4.526058 4.525964 6 7 8 9 10 6 C 0.000000 7 C 2.492798 0.000000 8 C 3.740429 2.756307 0.000000 9 H 3.910557 4.602781 2.721237 0.000000 10 H 3.399331 5.310370 4.625952 2.493881 0.000000 11 H 2.143407 4.625952 5.310371 4.307548 2.467287 12 H 1.089209 2.721217 4.602776 4.999620 4.307547 13 H 3.423646 1.087645 2.707540 4.962201 6.019312 14 H 4.244363 2.707534 1.087642 3.670462 5.543403 15 H 4.593804 3.815866 1.084733 2.510422 4.787501 16 H 2.720806 1.084733 3.815868 5.529897 5.907736 17 S 3.864067 2.252766 2.252857 4.367952 5.657975 18 O 5.112536 3.023364 3.023916 5.500205 7.022762 19 O 3.946792 3.130892 3.130944 4.441579 5.358209 11 12 13 14 15 11 H 0.000000 12 H 2.493890 0.000000 13 H 5.543395 3.670480 0.000000 14 H 6.019363 4.962259 2.230444 0.000000 15 H 5.907690 5.529852 3.747682 1.792870 0.000000 16 H 4.787532 2.510392 1.792854 3.747660 4.855842 17 S 5.657876 4.367695 2.506377 2.506382 2.869102 18 O 7.022493 5.499512 2.804070 2.804475 3.501407 19 O 5.358061 4.441239 3.721492 3.721473 3.513424 16 17 18 19 16 H 0.000000 17 S 2.868975 0.000000 18 O 3.500548 1.432525 0.000000 19 O 3.513358 1.432795 2.543544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662032 0.7078881 0.6601740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8007093966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245970176775E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004655686 0.003722734 0.003770426 2 6 0.004654071 -0.003723695 0.003771314 3 6 -0.002409172 -0.000906603 -0.002881241 4 6 0.001250075 -0.002829538 -0.000105581 5 6 0.001249850 0.002830586 -0.000104387 6 6 -0.002407121 0.000908880 -0.002885462 7 6 -0.018846734 0.012190020 0.016051724 8 6 -0.018848930 -0.012192527 0.016044401 9 1 -0.000104696 -0.000098764 -0.000067935 10 1 -0.000100745 0.000058315 0.000024454 11 1 -0.000101025 -0.000058221 0.000024844 12 1 -0.000104342 0.000098905 -0.000068608 13 1 0.001600718 -0.000976399 -0.001203059 14 1 0.001601032 0.000975914 -0.001203491 15 1 -0.001175468 -0.001012140 0.001577942 16 1 -0.001174759 0.001011601 0.001578334 17 16 0.027727161 -0.000020259 -0.029873545 18 8 0.004030405 0.000014970 0.002489728 19 8 -0.001496006 0.000006221 -0.006939858 ------------------------------------------------------------------- Cartesian Forces: Max 0.029873545 RMS 0.007751875 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 = 0.000002978 at pt 13 Maximum DWI gradient std dev = 0.007491069 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97692 # 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 0.714983 -0.714612 -0.653190 2 6 0 0.715104 0.714808 -0.653069 3 6 0 1.837586 1.410014 -0.087991 4 6 0 2.900108 0.714975 0.425589 5 6 0 2.899949 -0.715379 0.425530 6 6 0 1.837281 -1.410130 -0.088134 7 6 0 -0.508190 -1.368976 -0.950463 8 6 0 -0.507978 1.369447 -0.950130 9 1 0 1.823204 2.498941 -0.083093 10 1 0 3.759772 1.233868 0.847822 11 1 0 3.759488 -1.234501 0.847737 12 1 0 1.822643 -2.499054 -0.083327 13 1 0 -1.077083 -1.123146 -1.845040 14 1 0 -1.076972 1.123916 -1.844721 15 1 0 -0.615252 2.419451 -0.698569 16 1 0 -0.615659 -2.419030 -0.699191 17 16 0 -1.728054 0.000097 0.308191 18 8 0 -3.071587 -0.000255 -0.193487 19 8 0 -1.383434 -0.000076 1.701154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429420 0.000000 3 C 2.468547 1.436172 0.000000 4 C 2.825289 2.436748 1.369597 0.000000 5 C 2.436742 2.825306 2.430969 1.430354 0.000000 6 C 1.436171 2.468561 2.820144 2.430964 1.369596 7 C 1.418702 2.434553 3.737554 4.225266 3.733090 8 C 2.434566 1.418707 2.499320 3.733093 4.225270 9 H 3.446750 2.176209 1.089033 2.144997 3.427817 10 H 3.914122 3.433962 2.145127 1.089290 2.171910 11 H 3.433959 3.914140 3.400404 2.171912 1.089290 12 H 2.176209 3.446760 3.909099 3.427815 2.144999 13 H 2.190641 2.830337 4.242572 4.934825 4.597668 14 H 2.830378 2.190649 3.415055 4.597685 4.934871 15 H 3.404987 2.162805 2.721798 4.065307 4.842251 16 H 2.162814 3.404996 4.588415 4.842287 4.065332 17 S 2.720936 2.721003 3.854688 4.684519 4.684452 18 O 3.880688 3.880923 5.108812 6.046151 6.045976 19 O 3.233705 3.233773 3.945169 4.526267 4.526173 6 7 8 9 10 6 C 0.000000 7 C 2.499308 0.000000 8 C 3.737557 2.738423 0.000000 9 H 3.909099 4.598751 2.731651 0.000000 10 H 3.400399 5.312638 4.633002 2.493453 0.000000 11 H 2.145129 4.632999 5.312639 4.307462 2.468369 12 H 1.089033 2.731627 4.598744 4.997995 4.307461 13 H 3.415055 1.088274 2.708831 4.963429 6.016826 14 H 4.242625 2.708823 1.088270 3.661290 5.536783 15 H 4.588381 3.798301 1.085034 2.516186 4.789338 16 H 2.721799 1.085035 3.798305 5.523954 5.906040 17 S 3.854534 2.224104 2.224203 4.359903 5.650631 18 O 5.108408 3.002901 3.003445 5.497012 7.019604 19 O 3.944972 3.109825 3.109876 4.439724 5.357551 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 5.536774 3.661307 0.000000 14 H 6.016877 4.963486 2.247062 0.000000 15 H 5.905994 5.523907 3.752023 1.790324 0.000000 16 H 4.789364 2.516150 1.790307 3.752002 4.838481 17 S 5.650527 4.359643 2.514327 2.514341 2.846958 18 O 7.019337 5.496327 2.822509 2.822910 3.484776 19 O 5.357403 4.439390 3.732376 3.732360 3.493263 16 17 18 19 16 H 0.000000 17 S 2.846825 0.000000 18 O 3.483933 1.434141 0.000000 19 O 3.493203 1.434960 2.537622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814796 0.7095060 0.6614962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0666156144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650743102307E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005340159 0.003810103 0.004952292 2 6 0.005338255 -0.003811601 0.004952898 3 6 -0.002925393 -0.001032483 -0.003698600 4 6 0.001613602 -0.003528793 -0.000191668 5 6 0.001613898 0.003529776 -0.000190543 6 6 -0.002922902 0.001034808 -0.003702569 7 6 -0.023421720 0.015503619 0.020253732 8 6 -0.023425370 -0.015506880 0.020245546 9 1 -0.000119484 -0.000112646 -0.000073571 10 1 -0.000132407 0.000081147 0.000043010 11 1 -0.000132622 -0.000081023 0.000043326 12 1 -0.000119073 0.000112777 -0.000074266 13 1 0.001950930 -0.001255243 -0.001364940 14 1 0.001951376 0.001254852 -0.001365470 15 1 -0.001470855 -0.001259916 0.001946453 16 1 -0.001469958 0.001259226 0.001946723 17 16 0.034569912 -0.000021344 -0.037519556 18 8 0.005405982 0.000016681 0.002914407 19 8 -0.001644329 0.000006941 -0.009117203 ------------------------------------------------------------------- Cartesian Forces: Max 0.037519556 RMS 0.009702784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005111 at pt 27 Maximum DWI gradient std dev = 0.005920528 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22118 # 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 0.718003 -0.712536 -0.650198 2 6 0 0.718123 0.712731 -0.650077 3 6 0 1.835889 1.409444 -0.090183 4 6 0 2.901064 0.712912 0.425451 5 6 0 2.900905 -0.713315 0.425393 6 6 0 1.835585 -1.409559 -0.090328 7 6 0 -0.521878 -1.359846 -0.938435 8 6 0 -0.521668 1.360315 -0.938107 9 1 0 1.822443 2.498215 -0.083576 10 1 0 3.758836 1.234458 0.848146 11 1 0 3.758551 -1.235090 0.848063 12 1 0 1.821885 -2.498328 -0.083814 13 1 0 -1.064269 -1.131740 -1.854942 14 1 0 -1.064154 1.132509 -1.854627 15 1 0 -0.625596 2.410686 -0.684914 16 1 0 -0.625998 -2.410270 -0.685534 17 16 0 -1.720436 0.000092 0.299890 18 8 0 -3.069121 -0.000248 -0.192249 19 8 0 -1.384103 -0.000073 1.697020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425267 0.000000 3 C 2.462942 1.431185 0.000000 4 C 2.820404 2.433514 1.373184 0.000000 5 C 2.433507 2.820422 2.430264 1.426227 0.000000 6 C 1.431183 2.462956 2.819003 2.430259 1.373183 7 C 1.428074 2.432350 3.734644 4.227652 3.740785 8 C 2.432363 1.428079 2.505886 3.740791 4.227657 9 H 3.442350 2.174488 1.088874 2.147053 3.425792 10 H 3.909282 3.429694 2.146813 1.089245 2.169928 11 H 3.429691 3.909300 3.401543 2.169930 1.089245 12 H 2.174488 3.442359 3.907802 3.425790 2.147055 13 H 2.191719 2.833848 4.240625 4.932221 4.593214 14 H 2.833889 2.191727 3.405907 4.593231 4.932267 15 H 3.400144 2.165606 2.723068 4.068498 4.840287 16 H 2.165614 3.400155 4.583180 4.840322 4.068521 17 S 2.712285 2.712354 3.845241 4.677835 4.677766 18 O 3.880641 3.880871 5.104583 6.044274 6.044101 19 O 3.230462 3.230528 3.943246 4.526355 4.526262 6 7 8 9 10 6 C 0.000000 7 C 2.505871 0.000000 8 C 3.734646 2.720161 0.000000 9 H 3.907802 4.594699 2.742243 0.000000 10 H 3.401537 5.314772 4.639963 2.492951 0.000000 11 H 2.146815 4.639958 5.314772 4.307439 2.469548 12 H 1.088874 2.742215 4.594691 4.996542 4.307438 13 H 3.405906 1.089130 2.710229 4.964616 6.013977 14 H 4.240678 2.710223 1.089126 3.651605 5.529612 15 H 4.583145 3.780469 1.085443 2.522333 4.791349 16 H 2.723065 1.085444 3.780475 5.518191 5.904489 17 S 3.845085 2.195319 2.195425 4.351972 5.643285 18 O 5.104183 2.982239 2.982776 5.493771 7.016260 19 O 3.943052 3.088372 3.088422 4.437782 5.356723 11 12 13 14 15 11 H 0.000000 12 H 2.492958 0.000000 13 H 5.529602 3.651621 0.000000 14 H 6.014029 4.964673 2.264250 0.000000 15 H 5.904443 5.518143 3.756353 1.787260 0.000000 16 H 4.791371 2.522291 1.787242 3.756334 4.820956 17 S 5.643179 4.351709 2.520894 2.520916 2.824797 18 O 7.015995 5.493095 2.839763 2.840164 3.467871 19 O 5.356574 4.437455 3.741577 3.741565 3.472852 16 17 18 19 16 H 0.000000 17 S 2.824660 0.000000 18 O 3.467043 1.435671 0.000000 19 O 3.472800 1.437043 2.531526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970308 0.7111680 0.6628170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3416295226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113441061845E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005340289 0.003364552 0.005965827 2 6 0.005338266 -0.003366402 0.005966319 3 6 -0.003195291 -0.001028748 -0.004302281 4 6 0.001875305 -0.003931752 -0.000337353 5 6 0.001876008 0.003932702 -0.000336293 6 6 -0.003192428 0.001031060 -0.004306013 7 6 -0.026654276 0.018191792 0.023647863 8 6 -0.026659374 -0.018196126 0.023639203 9 1 -0.000120403 -0.000112963 -0.000076967 10 1 -0.000156439 0.000101737 0.000057078 11 1 -0.000156592 -0.000101590 0.000057334 12 1 -0.000119940 0.000113085 -0.000077680 13 1 0.002146967 -0.001456854 -0.001319828 14 1 0.002147521 0.001456516 -0.001320420 15 1 -0.001733547 -0.001465816 0.002262163 16 1 -0.001732478 0.001464976 0.002262327 17 16 0.039875738 -0.000021780 -0.043707800 18 8 0.006727465 0.000018107 0.003133881 19 8 -0.001606791 0.000007504 -0.011207361 ------------------------------------------------------------------- Cartesian Forces: Max 0.043707800 RMS 0.011216536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004700238 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46543 # 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 0.720545 -0.711003 -0.647077 2 6 0 0.720665 0.711197 -0.646955 3 6 0 1.834296 1.408965 -0.092382 4 6 0 2.902019 0.710945 0.425244 5 6 0 2.901861 -0.711347 0.425186 6 6 0 1.833994 -1.409079 -0.092529 7 6 0 -0.535365 -1.350533 -0.926235 8 6 0 -0.535158 1.350999 -0.925911 9 1 0 1.821787 2.497595 -0.084030 10 1 0 3.757885 1.235092 0.848497 11 1 0 3.757599 -1.235723 0.848415 12 1 0 1.821232 -2.497708 -0.084273 13 1 0 -1.052049 -1.140394 -1.862923 14 1 0 -1.051932 1.141161 -1.862611 15 1 0 -0.636260 2.401771 -0.671024 16 1 0 -0.636655 -2.401360 -0.671644 17 16 0 -1.712797 0.000088 0.291475 18 8 0 -3.066452 -0.000241 -0.191097 19 8 0 -1.384658 -0.000071 1.692585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422200 0.000000 3 C 2.458127 1.426396 0.000000 4 C 2.816138 2.430621 1.376663 0.000000 5 C 2.430614 2.816156 2.429669 1.422292 0.000000 6 C 1.426394 2.458141 2.818043 2.429664 1.376662 7 C 1.436746 2.430296 3.731679 4.229869 3.748256 8 C 2.430308 1.436752 2.512458 3.748263 4.229874 9 H 3.438729 2.172688 1.088735 2.149042 3.423912 10 H 3.905055 3.425718 2.148413 1.089210 2.168085 11 H 3.425714 3.905073 3.402729 2.168088 1.089211 12 H 2.172687 3.438739 3.906702 3.423910 2.149044 13 H 2.191974 2.837161 4.238518 4.929282 4.588347 14 H 2.837202 2.191983 3.396431 4.588365 4.929328 15 H 3.395712 2.167917 2.724727 4.071869 4.838541 16 H 2.167926 3.395723 4.578178 4.838576 4.071888 17 S 2.703273 2.703343 3.835902 4.671160 4.671090 18 O 3.880006 3.880232 5.100287 6.042210 6.042038 19 O 3.226658 3.226722 3.941212 4.526290 4.526197 6 7 8 9 10 6 C 0.000000 7 C 2.512441 0.000000 8 C 3.731681 2.701532 0.000000 9 H 3.906703 4.590595 2.752933 0.000000 10 H 3.402723 5.316683 4.646738 2.492387 0.000000 11 H 2.148414 4.646730 5.316684 4.307492 2.470815 12 H 1.088735 2.752900 4.590585 4.995303 4.307491 13 H 3.396429 1.090186 2.711496 4.965719 6.010840 14 H 4.238571 2.711490 1.090181 3.641638 5.522071 15 H 4.578142 3.762326 1.085961 2.528980 4.793599 16 H 2.724721 1.085963 3.762334 5.512621 5.903100 17 S 3.835745 2.166411 2.166523 4.344172 5.635944 18 O 5.099893 2.961438 2.961967 5.490494 7.012729 19 O 3.941023 3.066474 3.066523 4.435763 5.355731 11 12 13 14 15 11 H 0.000000 12 H 2.492394 0.000000 13 H 5.522061 3.641653 0.000000 14 H 6.010892 4.965775 2.281556 0.000000 15 H 5.903054 5.512570 3.760378 1.783760 0.000000 16 H 4.793616 2.528931 1.783741 3.760361 4.803131 17 S 5.635835 4.343907 2.525612 2.525644 2.802394 18 O 7.012465 5.489827 2.855305 2.855705 3.450481 19 O 5.355583 4.435442 3.748680 3.748672 3.451896 16 17 18 19 16 H 0.000000 17 S 2.802255 0.000000 18 O 3.449668 1.437100 0.000000 19 O 3.451851 1.439022 2.525210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129254 0.7128919 0.6641423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6285598167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167511863496E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004764084 0.002626321 0.006789393 2 6 0.004762007 -0.002628365 0.006789852 3 6 -0.003236523 -0.000912185 -0.004672198 4 6 0.002022273 -0.004040262 -0.000539762 5 6 0.002023294 0.004041223 -0.000538785 6 6 -0.003233358 0.000914403 -0.004675709 7 6 -0.028547108 0.020151142 0.026179411 8 6 -0.028553601 -0.020156823 0.026170686 9 1 -0.000109518 -0.000101898 -0.000081096 10 1 -0.000171319 0.000118064 0.000063693 11 1 -0.000171417 -0.000117895 0.000063898 12 1 -0.000109011 0.000102010 -0.000081816 13 1 0.002184373 -0.001573320 -0.001110409 14 1 0.002185010 0.001573009 -0.001111017 15 1 -0.001953669 -0.001622997 0.002523783 16 1 -0.001952450 0.001622015 0.002523854 17 16 0.043580669 -0.000021548 -0.048331426 18 8 0.007917635 0.000019217 0.003157105 19 8 -0.001401368 0.000007887 -0.013119459 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331426 RMS 0.012280819 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792617 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70969 # 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 0.722559 -0.709946 -0.643820 2 6 0 0.722677 0.710138 -0.643698 3 6 0 1.832829 1.408588 -0.094561 4 6 0 2.902956 0.709112 0.424945 5 6 0 2.902798 -0.709514 0.424888 6 6 0 1.832528 -1.408702 -0.094709 7 6 0 -0.548588 -1.341077 -0.913845 8 6 0 -0.548384 1.341541 -0.913525 9 1 0 1.821252 2.497096 -0.084486 10 1 0 3.756938 1.235760 0.848839 11 1 0 3.756651 -1.236390 0.848757 12 1 0 1.820699 -2.497207 -0.084733 13 1 0 -1.040715 -1.148958 -1.868860 14 1 0 -1.040594 1.149724 -1.868553 15 1 0 -0.647310 2.392695 -0.656742 16 1 0 -0.647698 -2.392290 -0.657362 17 16 0 -1.705136 0.000085 0.282930 18 8 0 -3.063573 -0.000234 -0.190041 19 8 0 -1.385082 -0.000068 1.687815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420084 0.000000 3 C 2.454093 1.421908 0.000000 4 C 2.812493 2.428089 1.379974 0.000000 5 C 2.428082 2.812511 2.429201 1.418625 0.000000 6 C 1.421905 2.454107 2.817290 2.429195 1.379972 7 C 1.444664 2.428287 3.728677 4.231878 3.755416 8 C 2.428299 1.444671 2.519003 3.755426 4.231883 9 H 3.435854 2.170899 1.088615 2.150928 3.422214 10 H 3.901443 3.422087 2.149899 1.089187 2.166420 11 H 3.422082 3.901460 3.403946 2.166423 1.089187 12 H 2.170897 3.435863 3.905827 3.422212 2.150930 13 H 2.191482 2.840214 4.236324 4.926105 4.583197 14 H 2.840255 2.191490 3.386830 4.583215 4.926153 15 H 3.391620 2.169801 2.726830 4.075401 4.837034 16 H 2.169809 3.391633 4.573449 4.837068 4.075417 17 S 2.693828 2.693900 3.826693 4.664483 4.664413 18 O 3.878711 3.878934 5.095944 6.039938 6.039769 19 O 3.222204 3.222266 3.939052 4.526041 4.525950 6 7 8 9 10 6 C 0.000000 7 C 2.518983 0.000000 8 C 3.728678 2.682618 0.000000 9 H 3.905827 4.586452 2.763655 0.000000 10 H 3.403940 5.318336 4.653269 2.491775 0.000000 11 H 2.149900 4.653259 5.318336 4.307624 2.472150 12 H 1.088616 2.763618 4.586441 4.994303 4.307623 13 H 3.386829 1.091399 2.712497 4.966745 6.007515 14 H 4.236377 2.712494 1.091394 3.631593 5.514338 15 H 4.573412 3.743915 1.086577 2.536173 4.796110 16 H 2.726820 1.086580 3.743925 5.507267 5.901881 17 S 3.826534 2.137426 2.137542 4.336527 5.628623 18 O 5.095555 2.940561 2.941082 5.487195 7.009017 19 O 3.938866 3.044120 3.044166 4.433673 5.354580 11 12 13 14 15 11 H 0.000000 12 H 2.491782 0.000000 13 H 5.514328 3.631608 0.000000 14 H 6.007568 4.966802 2.298682 0.000000 15 H 5.901835 5.507214 3.763948 1.779926 0.000000 16 H 4.796123 2.536118 1.779906 3.763936 4.784985 17 S 5.628513 4.336261 2.528232 2.528273 2.779670 18 O 7.008755 5.486536 2.868790 2.869190 3.432528 19 O 5.354432 4.433358 3.753462 3.753457 3.430243 16 17 18 19 16 H 0.000000 17 S 2.779529 0.000000 18 O 3.431730 1.438420 0.000000 19 O 3.430206 1.440881 2.518665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291952 0.7146869 0.6654740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9287446840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225260134894E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003811861 0.001820976 0.007448250 2 6 0.003809737 -0.001823085 0.007448755 3 6 -0.003111786 -0.000715217 -0.004836327 4 6 0.002066028 -0.003915229 -0.000787938 5 6 0.002067329 0.003916218 -0.000787048 6 6 -0.003108363 0.000717315 -0.004839606 7 6 -0.029303822 0.021370117 0.027905583 8 6 -0.029311594 -0.021377313 0.027897161 9 1 -0.000090577 -0.000083026 -0.000087992 10 1 -0.000177187 0.000129130 0.000061758 11 1 -0.000177245 -0.000128931 0.000061909 12 1 -0.000090035 0.000083109 -0.000088712 13 1 0.002088157 -0.001617238 -0.000799364 14 1 0.002088840 0.001616937 -0.000799922 15 1 -0.002124000 -0.001729144 0.002732725 16 1 -0.002122655 0.001728011 0.002732729 17 16 0.045811958 -0.000020824 -0.051469207 18 8 0.008927787 0.000020062 0.003001633 19 8 -0.001054434 0.000008133 -0.014794388 ------------------------------------------------------------------- Cartesian Forces: Max 0.051469207 RMS 0.012940234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003171476 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95393 # 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 0.724030 -0.709277 -0.640411 2 6 0 0.724147 0.709469 -0.640289 3 6 0 1.831492 1.408323 -0.096702 4 6 0 2.903862 0.707434 0.424540 5 6 0 2.903705 -0.707836 0.424483 6 6 0 1.831193 -1.408435 -0.096852 7 6 0 -0.561505 -1.331543 -0.901263 8 6 0 -0.561305 1.332003 -0.900947 9 1 0 1.820842 2.496722 -0.084974 10 1 0 3.756012 1.236450 0.849136 11 1 0 3.755726 -1.237078 0.849056 12 1 0 1.820293 -2.496833 -0.085224 13 1 0 -1.030477 -1.157351 -1.872749 14 1 0 -1.030353 1.158116 -1.872444 15 1 0 -0.658755 2.383483 -0.641964 16 1 0 -0.659135 -2.383084 -0.642584 17 16 0 -1.697466 0.000081 0.274257 18 8 0 -3.060487 -0.000227 -0.189097 19 8 0 -1.385359 -0.000065 1.682690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450779 1.417778 0.000000 4 C 2.809423 2.425906 1.383082 0.000000 5 C 2.425899 2.809442 2.428868 1.415270 0.000000 6 C 1.417776 2.450794 2.816757 2.428862 1.383081 7 C 1.451846 2.426260 3.725669 4.233668 3.762219 8 C 2.426270 1.451853 2.525492 3.762231 4.233674 9 H 3.433648 2.169191 1.088515 2.152693 3.420720 10 H 3.898400 3.418815 2.151262 1.089173 2.164949 11 H 3.418810 3.898418 3.405184 2.164951 1.089173 12 H 2.169189 3.433657 3.905188 3.420718 2.152695 13 H 2.190370 2.843006 4.234134 4.922803 4.577896 14 H 2.843047 2.190379 3.377279 4.577914 4.922850 15 H 3.387810 2.171346 2.729391 4.079070 4.835771 16 H 2.171354 3.387825 4.569023 4.835805 4.079083 17 S 2.683924 2.683996 3.817629 4.657806 4.657734 18 O 3.876726 3.876945 5.091562 6.037450 6.037283 19 O 3.217033 3.217093 3.936740 4.525584 4.525494 6 7 8 9 10 6 C 0.000000 7 C 2.525469 0.000000 8 C 3.725669 2.663546 0.000000 9 H 3.905188 4.582305 2.774348 0.000000 10 H 3.405178 5.319721 4.659522 2.491130 0.000000 11 H 2.151263 4.659508 5.319722 4.307836 2.473528 12 H 1.088515 2.774307 4.582291 4.993555 4.307834 13 H 3.377278 1.092731 2.713191 4.967737 6.004117 14 H 4.234188 2.713192 1.092726 3.621633 5.506580 15 H 4.568985 3.725333 1.087280 2.543907 4.798878 16 H 2.729377 1.087283 3.725344 5.502156 5.900829 17 S 3.817469 2.108430 2.108550 4.329059 5.621344 18 O 5.091178 2.919673 2.920185 5.483883 7.005138 19 O 3.936556 3.021321 3.021365 4.431513 5.353267 11 12 13 14 15 11 H 0.000000 12 H 2.491136 0.000000 13 H 5.506570 3.621649 0.000000 14 H 6.004170 4.967795 2.315467 0.000000 15 H 5.900783 5.502101 3.767030 1.775863 0.000000 16 H 4.798887 2.543846 1.775843 3.767021 4.766566 17 S 5.621232 4.328791 2.528667 2.528717 2.756625 18 O 7.004878 5.483233 2.880028 2.880427 3.414012 19 O 5.353120 4.431204 3.755848 3.755847 3.407825 16 17 18 19 16 H 0.000000 17 S 2.756484 0.000000 18 O 3.413231 1.439627 0.000000 19 O 3.407796 1.442600 2.511900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458476 0.7165578 0.6668117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2425970389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284957266003E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002670646 0.001091334 0.007976945 2 6 0.002668454 -0.001093465 0.007977513 3 6 -0.002887211 -0.000472303 -0.004836235 4 6 0.002025557 -0.003628917 -0.001069486 5 6 0.002027069 0.003629981 -0.001068702 6 6 -0.002883559 0.000474216 -0.004839306 7 6 -0.029155787 0.021876907 0.028910763 8 6 -0.029164729 -0.021885710 0.028902983 9 1 -0.000067401 -0.000059778 -0.000098801 10 1 -0.000175196 0.000134578 0.000051054 11 1 -0.000175203 -0.000134359 0.000051168 12 1 -0.000066829 0.000059849 -0.000099511 13 1 0.001893456 -0.001608392 -0.000443309 14 1 0.001894133 0.001608062 -0.000443791 15 1 -0.002240155 -0.001784577 0.002891528 16 1 -0.002238705 0.001783307 0.002891454 17 16 0.046738690 -0.000019611 -0.053246787 18 8 0.009728482 0.000020651 0.002684669 19 8 -0.000591713 0.000008228 -0.016192152 ------------------------------------------------------------------- Cartesian Forces: Max 0.053246787 RMS 0.013248111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670926 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19818 # 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 0.724968 -0.708912 -0.636824 2 6 0 0.725084 0.709103 -0.636702 3 6 0 1.830278 1.408170 -0.098796 4 6 0 2.904728 0.705921 0.424009 5 6 0 2.904571 -0.706322 0.423952 6 6 0 1.829980 -1.408282 -0.098947 7 6 0 -0.574089 -1.322007 -0.888491 8 6 0 -0.573893 1.322463 -0.888177 9 1 0 1.820559 2.496475 -0.085526 10 1 0 3.755121 1.237148 0.849353 11 1 0 3.754835 -1.237776 0.849273 12 1 0 1.820012 -2.496586 -0.085780 13 1 0 -1.021474 -1.165556 -1.874658 14 1 0 -1.021346 1.166318 -1.874355 15 1 0 -0.670566 2.374179 -0.626607 16 1 0 -0.670938 -2.373787 -0.627228 17 16 0 -1.689801 0.000078 0.265466 18 8 0 -3.057200 -0.000221 -0.188289 19 8 0 -1.385465 -0.000062 1.677197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448106 1.414033 0.000000 4 C 2.806862 2.424039 1.385973 0.000000 5 C 2.424031 2.806881 2.428672 1.412243 0.000000 6 C 1.414030 2.448120 2.816452 2.428666 1.385971 7 C 1.458345 2.424182 3.722696 4.235247 3.768641 8 C 2.424191 1.458353 2.531898 3.768655 4.235253 9 H 3.432020 2.167616 1.088430 2.154329 3.419439 10 H 3.895858 3.415892 2.152501 1.089169 2.163672 11 H 3.415886 3.895876 3.406433 2.163675 1.089169 12 H 2.167614 3.432030 3.904792 3.419436 2.154331 13 H 2.188792 2.845583 4.232048 4.919487 4.572563 14 H 2.845625 2.188801 3.367916 4.572581 4.919535 15 H 3.384239 2.172652 2.732394 4.082842 4.834746 16 H 2.172660 3.384255 4.564923 4.834779 4.082853 17 S 2.673557 2.673630 3.808723 4.651134 4.651062 18 O 3.874045 3.874260 5.087142 6.034744 6.034579 19 O 3.211089 3.211147 3.934243 4.524892 4.524803 6 7 8 9 10 6 C 0.000000 7 C 2.531872 0.000000 8 C 3.722695 2.644469 0.000000 9 H 3.904791 4.578198 2.784952 0.000000 10 H 3.406426 5.320850 4.665475 2.490469 0.000000 11 H 2.152501 4.665459 5.320850 4.308121 2.474924 12 H 1.088430 2.784907 4.578183 4.993062 4.308119 13 H 3.367915 1.094146 2.713615 4.968764 6.000757 14 H 4.232103 2.713619 1.094139 3.611876 5.498931 15 H 4.564884 3.706707 1.088059 2.552142 4.801875 16 H 2.732376 1.088062 3.706720 5.497314 5.899928 17 S 3.808561 2.079504 2.079626 4.321785 5.614130 18 O 5.086762 2.898834 2.899336 5.480564 7.001108 19 O 3.934064 2.998103 2.998144 4.429276 5.351789 11 12 13 14 15 11 H 0.000000 12 H 2.490475 0.000000 13 H 5.498922 3.611893 0.000000 14 H 6.000810 4.968822 2.331874 0.000000 15 H 5.899882 5.497257 3.769680 1.771680 0.000000 16 H 4.801880 2.552074 1.771660 3.769676 4.747966 17 S 5.614016 4.321516 2.526953 2.527011 2.733311 18 O 7.000850 5.479923 2.888949 2.889348 3.394985 19 O 5.351642 4.428973 3.755867 3.755869 3.384615 16 17 18 19 16 H 0.000000 17 S 2.733170 0.000000 18 O 3.394220 1.440719 0.000000 19 O 3.384596 1.444163 2.504943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628740 0.7185071 0.6681537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5699659756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345148591801E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001480073 0.000502561 0.008403206 2 6 0.001477749 -0.000504713 0.008403842 3 6 -0.002615380 -0.000213145 -0.004710779 4 6 0.001919394 -0.003244271 -0.001373262 5 6 0.001921068 0.003245451 -0.001372587 6 6 -0.002611513 0.000214832 -0.004713670 7 6 -0.028297123 0.021713563 0.029272443 8 6 -0.028307118 -0.021724009 0.029265599 9 1 -0.000043169 -0.000035007 -0.000113959 10 1 -0.000166683 0.000134579 0.000031782 11 1 -0.000166635 -0.000134343 0.000031865 12 1 -0.000042568 0.000035070 -0.000114653 13 1 0.001635417 -0.001566679 -0.000085143 14 1 0.001636045 0.001566296 -0.000085513 15 1 -0.002300216 -0.001791145 0.003003144 16 1 -0.002298679 0.001789742 0.003002991 17 16 0.046513619 -0.000018003 -0.053783488 18 8 0.010302198 0.000021018 0.002221770 19 8 -0.000036481 0.000008202 -0.017283589 ------------------------------------------------------------------- Cartesian Forces: Max 0.053783488 RMS 0.013249738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284657 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44243 # 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 0.725392 -0.708776 -0.633024 2 6 0 0.725507 0.708965 -0.632901 3 6 0 1.829174 1.408130 -0.100838 4 6 0 2.905546 0.704573 0.423333 5 6 0 2.905390 -0.704974 0.423276 6 6 0 1.828879 -1.408241 -0.100991 7 6 0 -0.586323 -1.312558 -0.875530 8 6 0 -0.586132 1.313009 -0.875220 9 1 0 1.820396 2.496355 -0.086176 10 1 0 3.754279 1.237842 0.849450 11 1 0 3.753993 -1.238468 0.849370 12 1 0 1.819853 -2.496465 -0.086433 13 1 0 -1.013779 -1.173612 -1.874700 14 1 0 -1.013648 1.174372 -1.874399 15 1 0 -0.682694 2.364842 -0.610589 16 1 0 -0.683058 -2.364458 -0.611211 17 16 0 -1.682164 0.000075 0.256569 18 8 0 -3.053720 -0.000214 -0.187647 19 8 0 -1.385375 -0.000060 1.671326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.445985 1.410675 0.000000 4 C 2.804731 2.422440 1.388640 0.000000 5 C 2.422432 2.804750 2.428609 1.409547 0.000000 6 C 1.410671 2.446000 2.816370 2.428602 1.388638 7 C 1.464226 2.422049 3.719800 4.236627 3.774668 8 C 2.422058 1.464235 2.538192 3.774684 4.236634 9 H 3.430880 2.166207 1.088359 2.155836 3.418371 10 H 3.893739 3.413287 2.153618 1.089174 2.162584 11 H 3.413281 3.893758 3.407683 2.162587 1.089174 12 H 2.166204 3.430890 3.904633 3.418368 2.155838 13 H 2.186904 2.848030 4.230172 4.916263 4.567297 14 H 2.848073 2.186912 3.358839 4.567315 4.916311 15 H 3.380878 2.173812 2.735805 4.086680 4.833942 16 H 2.173820 3.380896 4.561163 4.833975 4.086687 17 S 2.662738 2.662812 3.799981 4.644482 4.644409 18 O 3.870673 3.870884 5.082678 6.031821 6.031658 19 O 3.204317 3.204373 3.931526 4.523936 4.523848 6 7 8 9 10 6 C 0.000000 7 C 2.538162 0.000000 8 C 3.719799 2.625567 0.000000 9 H 3.904633 4.574187 2.795402 0.000000 10 H 3.407676 5.321740 4.671113 2.489809 0.000000 11 H 2.153618 4.671093 5.321741 4.308474 2.476311 12 H 1.088360 2.795352 4.574171 4.992820 4.308472 13 H 3.358839 1.095612 2.713876 4.969911 5.997539 14 H 4.230228 2.713884 1.095605 3.602386 5.491494 15 H 4.561123 3.688191 1.088902 2.560813 4.805057 16 H 2.735782 1.088906 3.688205 5.492763 5.899157 17 S 3.799819 2.050737 2.050860 4.314721 5.607003 18 O 5.082304 2.878103 2.878593 5.477240 6.996942 19 O 3.931350 2.974493 2.974531 4.426948 5.350133 11 12 13 14 15 11 H 0.000000 12 H 2.489816 0.000000 13 H 5.491485 3.602403 0.000000 14 H 5.997593 4.969969 2.347984 0.000000 15 H 5.899112 5.492703 3.772035 1.767474 0.000000 16 H 4.805057 2.560738 1.767454 3.772035 4.729300 17 S 5.606889 4.314451 2.523210 2.523274 2.709802 18 O 6.996687 5.476607 2.895577 2.895976 3.375520 19 O 5.349988 4.426652 3.753613 3.753617 3.360604 16 17 18 19 16 H 0.000000 17 S 2.709663 0.000000 18 O 3.374773 1.441698 0.000000 19 O 3.360596 1.445552 2.497830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802544 0.7205369 0.6694975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9103598900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404589577937E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333861 0.000068299 0.008744446 2 6 0.000331358 -0.000070494 0.008745178 3 6 -0.002333334 0.000039294 -0.004491362 4 6 0.001763995 -0.002810454 -0.001689532 5 6 0.001765827 0.002811765 -0.001688970 6 6 -0.002329238 -0.000037829 -0.004494083 7 6 -0.026874292 0.020924933 0.029052276 8 6 -0.026885205 -0.020936994 0.029046630 9 1 -0.000020179 -0.000010812 -0.000133349 10 1 -0.000152832 0.000129623 0.000004259 11 1 -0.000152742 -0.000129364 0.000004316 12 1 -0.000019556 0.000010856 -0.000134020 13 1 0.001345194 -0.001509413 0.000245680 14 1 0.001345731 0.001508956 0.000245451 15 1 -0.002304086 -0.001751445 0.003070493 16 1 -0.002302484 0.001749918 0.003070269 17 16 0.045259651 -0.000016130 -0.053179680 18 8 0.010638325 0.000021213 0.001627417 19 8 0.000590006 0.000008076 -0.018045419 ------------------------------------------------------------------- Cartesian Forces: Max 0.053179680 RMS 0.012980067 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= -0.0000977707 Current lowest Hessian eigenvalue = 0.0004003224 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994571 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68668 # 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 0.725323 -0.708804 -0.628965 2 6 0 0.725438 0.708993 -0.628842 3 6 0 1.828164 1.408199 -0.102828 4 6 0 2.906310 0.703386 0.422490 5 6 0 2.906155 -0.703786 0.422433 6 6 0 1.827870 -1.408309 -0.102981 7 6 0 -0.598190 -1.303297 -0.862381 8 6 0 -0.598004 1.303742 -0.862073 9 1 0 1.820345 2.496356 -0.086963 10 1 0 3.753496 1.238520 0.849378 11 1 0 3.753211 -1.239144 0.849298 12 1 0 1.819805 -2.496466 -0.087224 13 1 0 -1.007416 -1.181616 -1.873007 14 1 0 -1.007283 1.182373 -1.872707 15 1 0 -0.695080 2.355539 -0.593810 16 1 0 -0.695436 -2.355163 -0.594433 17 16 0 -1.674578 0.000073 0.247583 18 8 0 -3.050054 -0.000206 -0.187208 19 8 0 -1.385059 -0.000057 1.665065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444336 1.407688 0.000000 4 C 2.802952 2.421060 1.391085 0.000000 5 C 2.421052 2.802972 2.428672 1.407172 0.000000 6 C 1.407685 2.444352 2.816508 2.428664 1.391083 7 C 1.469556 2.419884 3.717032 4.237829 3.780291 8 C 2.419892 1.469565 2.544338 3.780310 4.237837 9 H 3.430144 2.164976 1.088300 2.157221 3.417510 10 H 3.891966 3.410964 2.154621 1.089186 2.161671 11 H 3.410957 3.891985 3.408926 2.161673 1.089186 12 H 2.164974 3.430154 3.904705 3.417507 2.157222 13 H 2.184852 2.850461 4.228616 4.913226 4.562171 14 H 2.850504 2.184859 3.350109 4.562189 4.913274 15 H 3.377718 2.174906 2.739576 4.090536 4.833334 16 H 2.174914 3.377738 4.557755 4.833366 4.090541 17 S 2.651485 2.651559 3.791413 4.637864 4.637791 18 O 3.866618 3.866826 5.078163 6.028685 6.028525 19 O 3.196656 3.196711 3.928541 4.522684 4.522597 6 7 8 9 10 6 C 0.000000 7 C 2.544305 0.000000 8 C 3.717030 2.607040 0.000000 9 H 3.904705 4.570334 2.805626 0.000000 10 H 3.408919 5.322418 4.676417 2.489169 0.000000 11 H 2.154621 4.676394 5.322419 4.308888 2.477664 12 H 1.088301 2.805570 4.570315 4.992822 4.308887 13 H 3.350109 1.097104 2.714150 4.971284 5.994558 14 H 4.228671 2.714162 1.097096 3.593176 5.484334 15 H 4.557713 3.669959 1.089801 2.569842 4.808363 16 H 2.739550 1.089805 3.669975 5.488526 5.898487 17 S 3.791251 2.022228 2.022351 4.307881 5.599991 18 O 5.077794 2.857541 2.858019 5.473907 6.992657 19 O 3.928368 2.950523 2.950556 4.424511 5.348287 11 12 13 14 15 11 H 0.000000 12 H 2.489175 0.000000 13 H 5.484326 3.593192 0.000000 14 H 5.994612 4.971342 2.363989 0.000000 15 H 5.898441 5.488464 3.774303 1.763340 0.000000 16 H 4.808359 2.569760 1.763320 3.774308 4.710703 17 S 5.599877 4.307612 2.517617 2.517687 2.686183 18 O 6.992405 5.473284 2.900002 2.900399 3.355706 19 O 5.348143 4.424221 3.749220 3.749225 3.335779 16 17 18 19 16 H 0.000000 17 S 2.686047 0.000000 18 O 3.354979 1.442559 0.000000 19 O 3.335782 1.446747 2.490608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979583 0.7226495 0.6708393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2630500565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462189177630E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709059 -0.000225325 0.009008542 2 6 -0.000711785 0.000223041 0.009009388 3 6 -0.002064865 0.000268580 -0.004201538 4 6 0.001573966 -0.002363818 -0.002009663 5 6 0.001575938 0.002365285 -0.002009204 6 6 -0.002060528 -0.000267357 -0.004204110 7 6 -0.024994302 0.019555615 0.028297478 8 6 -0.025005991 -0.019569201 0.028293243 9 1 0.000000117 0.000011406 -0.000156398 10 1 -0.000134600 0.000120345 -0.000031191 11 1 -0.000134463 -0.000120063 -0.000031153 12 1 0.000000762 -0.000011372 -0.000157041 13 1 0.001048820 -0.001450538 0.000530426 14 1 0.001049230 0.001449989 0.000530352 15 1 -0.002252818 -0.001668530 0.003096052 16 1 -0.002251170 0.001666889 0.003095755 17 16 0.043073311 -0.000014047 -0.051519438 18 8 0.010729990 0.000021242 0.000915818 19 8 0.001267446 0.000007859 -0.018457317 ------------------------------------------------------------------- Cartesian Forces: Max 0.051519438 RMS 0.012466131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93093 # 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 0.724778 -0.708949 -0.624590 2 6 0 0.724891 0.709136 -0.624467 3 6 0 1.827226 1.408375 -0.104766 4 6 0 2.907016 0.702351 0.421450 5 6 0 2.906862 -0.702750 0.421394 6 6 0 1.826934 -1.408485 -0.104921 7 6 0 -0.609671 -1.294345 -0.849042 8 6 0 -0.609491 1.294784 -0.848736 9 1 0 1.820397 2.496475 -0.087931 10 1 0 3.752789 1.239168 0.849077 11 1 0 3.752505 -1.239791 0.848998 12 1 0 1.819861 -2.496585 -0.088196 13 1 0 -1.002365 -1.189726 -1.869709 14 1 0 -1.002230 1.190480 -1.869410 15 1 0 -0.707656 2.346348 -0.576140 16 1 0 -0.708002 -2.345982 -0.576765 17 16 0 -1.667074 0.000070 0.238522 18 8 0 -3.046212 -0.000199 -0.187023 19 8 0 -1.384476 -0.000054 1.658400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443086 1.405050 0.000000 4 C 2.801451 2.419846 1.393312 0.000000 5 C 2.419837 2.801472 2.428849 1.405102 0.000000 6 C 1.405046 2.443102 2.816859 2.428841 1.393310 7 C 1.474389 2.417732 3.714446 4.238872 3.785499 8 C 2.417738 1.474400 2.550290 3.785521 4.238881 9 H 3.429741 2.163928 1.088252 2.158492 3.416850 10 H 3.890464 3.408876 2.155515 1.089206 2.160915 11 H 3.408868 3.890484 3.410154 2.160918 1.089206 12 H 2.163924 3.429752 3.905002 3.416846 2.158494 13 H 2.182771 2.853019 4.227497 4.910460 4.557231 14 H 2.853062 2.182778 3.341745 4.557248 4.910509 15 H 3.374767 2.176003 2.743649 4.094357 4.832889 16 H 2.176011 3.374790 4.554707 4.832921 4.094359 17 S 2.639817 2.639891 3.783028 4.631303 4.631230 18 O 3.861885 3.862089 5.073582 6.025341 6.025184 19 O 3.188029 3.188081 3.925233 4.521097 4.521012 6 7 8 9 10 6 C 0.000000 7 C 2.550253 0.000000 8 C 3.714443 2.589129 0.000000 9 H 3.905002 4.566710 2.815536 0.000000 10 H 3.410146 5.322909 4.681362 2.488562 0.000000 11 H 2.155514 4.681335 5.322911 4.309357 2.478960 12 H 1.088252 2.815474 4.566689 4.993060 4.309356 13 H 3.341746 1.098597 2.714686 4.973006 5.991896 14 H 4.227553 2.714702 1.098589 3.584203 5.477476 15 H 4.554664 3.652222 1.090749 2.579135 4.811721 16 H 2.743618 1.090754 3.652239 5.484628 5.897880 17 S 3.782866 1.994094 1.994216 4.301287 5.593126 18 O 5.073220 2.837220 2.837684 5.470565 6.988272 19 O 3.925064 2.926222 2.926250 4.421939 5.346229 11 12 13 14 15 11 H 0.000000 12 H 2.488569 0.000000 13 H 5.477468 3.584220 0.000000 14 H 5.991950 4.973064 2.380206 0.000000 15 H 5.897834 5.484563 3.776770 1.759361 0.000000 16 H 4.811713 2.579045 1.759341 3.776779 4.692330 17 S 5.593011 4.301018 2.510397 2.510472 2.662551 18 O 6.988024 5.469952 2.902364 2.902758 3.335647 19 O 5.346087 4.421655 3.742844 3.742850 3.310115 16 17 18 19 16 H 0.000000 17 S 2.662419 0.000000 18 O 3.334940 1.443298 0.000000 19 O 3.310129 1.447727 2.483335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159434 0.7248483 0.6721742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6270722384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516972801060E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-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 -0.001613238 -0.000403844 0.009195421 2 6 -0.001616221 0.000401416 0.009196400 3 6 -0.001823868 0.000463953 -0.003858262 4 6 0.001362757 -0.001930472 -0.002325634 5 6 0.001364886 0.001932112 -0.002325275 6 6 -0.001819265 -0.000462964 -0.003860697 7 6 -0.022737134 0.017651861 0.027045849 8 6 -0.022749416 -0.017666813 0.027043185 9 1 0.000016972 0.000030541 -0.000182147 10 1 -0.000112508 0.000107542 -0.000074163 11 1 -0.000112331 -0.000107233 -0.000074138 12 1 0.000017639 -0.000030523 -0.000182756 13 1 0.000767309 -0.001400547 0.000758241 14 1 0.000767567 0.001399893 0.000758334 15 1 -0.002148084 -0.001545796 0.003081519 16 1 -0.002146411 0.001544057 0.003081163 17 16 0.040033945 -0.000011877 -0.048878663 18 8 0.010572155 0.000021134 0.000101684 19 8 0.001975248 0.000007560 -0.018500062 ------------------------------------------------------------------- Cartesian Forces: Max 0.048878663 RMS 0.011730667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17518 # 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 0.723765 -0.709175 -0.619826 2 6 0 0.723876 0.709361 -0.619702 3 6 0 1.826337 1.408654 -0.106656 4 6 0 2.907662 0.701458 0.420175 5 6 0 2.907509 -0.701857 0.420119 6 6 0 1.826047 -1.408763 -0.106811 7 6 0 -0.620736 -1.285851 -0.835507 8 6 0 -0.620562 1.286281 -0.835202 9 1 0 1.820545 2.496709 -0.089132 10 1 0 3.752177 1.239777 0.848468 11 1 0 3.751894 -1.240398 0.848389 12 1 0 1.820013 -2.496819 -0.089400 13 1 0 -0.998566 -1.198169 -1.864926 14 1 0 -0.998430 1.198919 -1.864626 15 1 0 -0.720337 2.337362 -0.557406 16 1 0 -0.720673 -2.337007 -0.558034 17 16 0 -1.659692 0.000068 0.229406 18 8 0 -3.042202 -0.000191 -0.187156 19 8 0 -1.383574 -0.000051 1.651311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442172 1.402728 0.000000 4 C 2.800159 2.418744 1.395328 0.000000 5 C 2.418734 2.800181 2.429132 1.403315 0.000000 6 C 1.402724 2.442189 2.817417 2.429123 1.395325 7 C 1.478769 2.415663 3.712108 4.239779 3.790272 8 C 2.415667 1.478780 2.555986 3.790297 4.239788 9 H 3.429614 2.163053 1.088212 2.159662 3.416379 10 H 3.889162 3.406974 2.156303 1.089233 2.160298 11 H 3.406966 3.889183 3.411357 2.160301 1.089233 12 H 2.163049 3.429625 3.905516 3.416376 2.159664 13 H 2.180783 2.855882 4.226951 4.908043 4.552492 14 H 2.855925 2.180790 3.333730 4.552509 4.908092 15 H 3.372049 2.177158 2.747948 4.098075 4.832563 16 H 2.177167 3.372074 4.552029 4.832595 4.098073 17 S 2.627754 2.627828 3.774844 4.624831 4.624759 18 O 3.856471 3.856670 5.068924 6.021797 6.021643 19 O 3.178332 3.178382 3.921533 4.519128 4.519044 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.712104 2.572132 0.000000 9 H 3.905516 4.563407 2.825023 0.000000 10 H 3.411349 5.323245 4.685910 2.488006 0.000000 11 H 2.156302 4.685879 5.323247 4.309875 2.480174 12 H 1.088212 2.824955 4.563384 4.993528 4.309873 13 H 3.333731 1.100067 2.715827 4.975234 5.989629 14 H 4.227008 2.715846 1.100059 3.575368 5.470907 15 H 4.551984 3.635235 1.091740 2.588581 4.815035 16 H 2.747912 1.091745 3.635252 5.481100 5.897289 17 S 3.774683 1.966484 1.966603 4.294966 5.586452 18 O 5.068568 2.817229 2.817679 5.467213 6.983812 19 O 3.921369 2.901632 2.901652 4.419200 5.343938 11 12 13 14 15 11 H 0.000000 12 H 2.488013 0.000000 13 H 5.470899 3.575384 0.000000 14 H 5.989683 4.975292 2.397088 0.000000 15 H 5.897243 5.481032 3.779815 1.755622 0.000000 16 H 4.815021 2.588482 1.755603 3.779828 4.674368 17 S 5.586337 4.294698 2.501817 2.501895 2.639016 18 O 6.983567 5.466612 2.902845 2.903234 3.315463 19 O 5.343798 4.418924 3.734654 3.734659 3.283568 16 17 18 19 16 H 0.000000 17 S 2.638890 0.000000 18 O 3.314779 1.443903 0.000000 19 O 3.283596 1.448467 2.476087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341494 0.7271381 0.6734949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0011188192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568068233517E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002357851 -0.000495179 0.009298249 2 6 -0.002361114 0.000492542 0.009299383 3 6 -0.001616732 0.000618608 -0.003473277 4 6 0.001143612 -0.001528527 -0.002629400 5 6 0.001145894 0.001530358 -0.002629127 6 6 -0.001611836 -0.000617859 -0.003475601 7 6 -0.020168256 0.015267262 0.025332559 8 6 -0.020180917 -0.015283347 0.025331546 9 1 0.000030153 0.000046015 -0.000209238 10 1 -0.000086839 0.000092005 -0.000124293 11 1 -0.000086618 -0.000091669 -0.000124275 12 1 0.000030845 -0.000046007 -0.000209811 13 1 0.000517202 -0.001366532 0.000923918 14 1 0.000517293 0.001365767 0.000924174 15 1 -0.001991968 -0.001387199 0.003027591 16 1 -0.001990295 0.001385387 0.003027184 17 16 0.036215800 -0.000009690 -0.045335994 18 8 0.010160748 0.000020889 -0.000798745 19 8 0.002690878 0.000007177 -0.018154844 ------------------------------------------------------------------- Cartesian Forces: Max 0.045335994 RMS 0.010796212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41942 # 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 0.722280 -0.709457 -0.614575 2 6 0 0.722389 0.709642 -0.614451 3 6 0 1.825471 1.409035 -0.108498 4 6 0 2.908246 0.700696 0.418612 5 6 0 2.908095 -0.701093 0.418556 6 6 0 1.825185 -1.409144 -0.108655 7 6 0 -0.631334 -1.278008 -0.821769 8 6 0 -0.631167 1.278430 -0.821463 9 1 0 1.820783 2.497056 -0.090629 10 1 0 3.751691 1.240332 0.847441 11 1 0 3.751409 -1.240950 0.847362 12 1 0 1.820256 -2.497166 -0.090901 13 1 0 -0.995928 -1.207262 -1.858755 14 1 0 -0.995792 1.208007 -1.858453 15 1 0 -0.733012 2.328700 -0.537380 16 1 0 -0.733336 -2.328356 -0.538011 17 16 0 -1.652489 0.000066 0.220257 18 8 0 -3.038038 -0.000182 -0.187699 19 8 0 -1.382286 -0.000048 1.643777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419099 0.000000 3 C 2.441547 1.400689 0.000000 4 C 2.799010 2.417699 1.397137 0.000000 5 C 2.417689 2.799033 2.429506 1.401788 0.000000 6 C 1.400684 2.441565 2.818179 2.429497 1.397134 7 C 1.482717 2.413773 3.710101 4.240571 3.794574 8 C 2.413776 1.482730 2.561337 3.794603 4.240582 9 H 3.429716 2.162338 1.088178 2.160744 3.416090 10 H 3.887994 3.405206 2.156989 1.089266 2.159798 11 H 3.405198 3.888016 3.412525 2.159801 1.089266 12 H 2.162334 3.429728 3.906244 3.416087 2.160745 13 H 2.178998 2.859271 4.227139 4.906045 4.547939 14 H 2.859313 2.179003 3.326000 4.547956 4.906095 15 H 3.369603 2.178412 2.752373 4.101595 4.832299 16 H 2.178421 3.369631 4.549733 4.832329 4.101589 17 S 2.615320 2.615393 3.766893 4.618500 4.618428 18 O 3.850362 3.850556 5.064176 6.018068 6.017916 19 O 3.167430 3.167477 3.917357 4.516718 4.516636 6 7 8 9 10 6 C 0.000000 7 C 2.561291 0.000000 8 C 3.710096 2.556438 0.000000 9 H 3.906244 4.560543 2.833942 0.000000 10 H 3.412516 5.323458 4.690004 2.487516 0.000000 11 H 2.156988 4.689969 5.323460 4.310434 2.481282 12 H 1.088178 2.833867 4.560517 4.994222 4.310431 13 H 3.326001 1.101487 2.718030 4.978163 5.987829 14 H 4.227195 2.718054 1.101480 3.566503 5.464567 15 H 4.549686 3.619331 1.092768 2.598037 4.818177 16 H 2.752331 1.092774 3.619349 5.477982 5.896650 17 S 3.766732 1.939601 1.939715 4.288966 5.580034 18 O 5.063828 2.797697 2.798130 5.463859 6.979313 19 O 3.917197 2.876808 2.876820 4.416259 5.341387 11 12 13 14 15 11 H 0.000000 12 H 2.487523 0.000000 13 H 5.464560 3.566518 0.000000 14 H 5.987883 4.978220 2.415269 0.000000 15 H 5.896604 5.477910 3.783937 1.752209 0.000000 16 H 4.818159 2.597929 1.752190 3.783955 4.657056 17 S 5.579920 4.288700 2.492189 2.492269 2.615719 18 O 6.979072 5.463270 2.901669 2.902052 3.295316 19 O 5.341249 4.415991 3.724831 3.724834 3.256082 16 17 18 19 16 H 0.000000 17 S 2.615600 0.000000 18 O 3.294657 1.444359 0.000000 19 O 3.256125 1.448937 2.468971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524854 0.7295245 0.6747906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3832475555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614713606921E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002930327 -0.000525003 0.009304035 2 6 -0.002933858 0.000522088 0.009305352 3 6 -0.001444070 0.000728507 -0.003054514 4 6 0.000930431 -0.001169957 -0.002912436 5 6 0.000932892 0.001171990 -0.002912226 6 6 -0.001438847 -0.000727985 -0.003056742 7 6 -0.017351408 0.012473015 0.023198842 8 6 -0.017364155 -0.012489890 0.023199456 9 1 0.000039758 0.000057407 -0.000235869 10 1 -0.000057586 0.000074560 -0.000181056 11 1 -0.000057325 -0.000074190 -0.000181041 12 1 0.000040478 -0.000057414 -0.000236404 13 1 0.000311129 -0.001352093 0.001026357 14 1 0.000311050 0.001351219 0.001026767 15 1 -0.001787088 -0.001197760 0.002933775 16 1 -0.001785441 0.001195904 0.002933337 17 16 0.031703636 -0.000007623 -0.040987207 18 8 0.009493331 0.000020513 -0.001765907 19 8 0.003387401 0.000006711 -0.017404518 ------------------------------------------------------------------- Cartesian Forces: Max 0.040987207 RMS 0.009690031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615479 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66363 # 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 0.720305 -0.709780 -0.608717 2 6 0 0.720412 0.709962 -0.608592 3 6 0 1.824600 1.409518 -0.110289 4 6 0 2.908774 0.700052 0.416688 5 6 0 2.908624 -0.700447 0.416632 6 6 0 1.824318 -1.409626 -0.110448 7 6 0 -0.641381 -1.271080 -0.807826 8 6 0 -0.641222 1.271490 -0.807519 9 1 0 1.821110 2.497516 -0.092501 10 1 0 3.751380 1.240818 0.845837 11 1 0 3.751101 -1.241434 0.845758 12 1 0 1.820588 -2.497626 -0.092777 13 1 0 -0.994312 -1.217437 -1.851273 14 1 0 -0.994177 1.218175 -1.850967 15 1 0 -0.745513 2.320523 -0.515773 16 1 0 -0.745825 -2.320194 -0.516407 17 16 0 -1.645552 0.000065 0.211108 18 8 0 -3.033744 -0.000172 -0.188779 19 8 0 -1.380520 -0.000045 1.635779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.441172 1.398898 0.000000 4 C 2.797941 2.416656 1.398742 0.000000 5 C 2.416644 2.797966 2.429960 1.400499 0.000000 6 C 1.398893 2.441191 2.819144 2.429950 1.398738 7 C 1.486233 2.412198 3.708534 4.241272 3.798348 8 C 2.412200 1.486247 2.566215 3.798380 4.241284 9 H 3.430014 2.161767 1.088149 2.161750 3.415973 10 H 3.886898 3.403519 2.157572 1.089304 2.159390 11 H 3.403510 3.886921 3.413645 2.159394 1.089304 12 H 2.161762 3.430026 3.907185 3.415969 2.161752 13 H 2.177515 2.863460 4.228260 4.904537 4.543521 14 H 2.863502 2.177520 3.318446 4.543538 4.904587 15 H 3.367490 2.179783 2.756779 4.104780 4.832013 16 H 2.179791 3.367521 4.547831 4.832043 4.104770 17 S 2.602551 2.602623 3.759230 4.612388 4.612318 18 O 3.843536 3.843725 5.059338 6.014185 6.014037 19 O 3.155147 3.155190 3.912598 4.513797 4.513717 6 7 8 9 10 6 C 0.000000 7 C 2.566164 0.000000 8 C 3.708528 2.542570 0.000000 9 H 3.907185 4.558274 2.842089 0.000000 10 H 3.413635 5.323587 4.693557 2.487109 0.000000 11 H 2.157571 4.693518 5.323590 4.311025 2.482252 12 H 1.088150 2.842007 4.558246 4.995142 4.311023 13 H 3.318446 1.102824 2.721920 4.982043 5.986569 14 H 4.228317 2.721947 1.102816 3.557353 5.458350 15 H 4.547783 3.604961 1.093829 2.607305 4.820974 16 H 2.756732 1.093834 3.604980 5.475325 5.895877 17 S 3.759072 1.913738 1.913845 4.283362 5.573977 18 O 5.058998 2.778818 2.779231 5.460524 6.974840 19 O 3.912443 2.851852 2.851854 4.413072 5.338554 11 12 13 14 15 11 H 0.000000 12 H 2.487116 0.000000 13 H 5.458342 3.557367 0.000000 14 H 5.986624 4.982100 2.435611 0.000000 15 H 5.895832 5.475250 3.789804 1.749214 0.000000 16 H 4.820950 2.607187 1.749196 3.789826 4.640716 17 S 5.573864 4.283099 2.481902 2.481982 2.592865 18 O 6.974605 5.459948 2.899121 2.899495 3.275447 19 O 5.338419 4.412812 3.713587 3.713586 3.227607 16 17 18 19 16 H 0.000000 17 S 2.592756 0.000000 18 O 3.274815 1.444641 0.000000 19 O 3.227666 1.449113 2.462146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708065 0.7320120 0.6760437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7703053890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000226 0.000000 0.000550 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656293605270E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003321697 -0.000514369 0.009193999 2 6 -0.003325472 0.000511117 0.009195492 3 6 -0.001301516 0.000791187 -0.002607667 4 6 0.000738691 -0.000862072 -0.003165106 5 6 0.000741335 0.000864328 -0.003164957 6 6 -0.001295947 -0.000790900 -0.002609822 7 6 -0.014363295 0.009373696 0.020703846 8 6 -0.014375764 -0.009390899 0.020705915 9 1 0.000046057 0.000064376 -0.000259599 10 1 -0.000024515 0.000056102 -0.000243578 11 1 -0.000024211 -0.000055700 -0.000243561 12 1 0.000046810 -0.000064390 -0.000260094 13 1 0.000158123 -0.001356713 0.001067835 14 1 0.000157886 0.001355741 0.001068375 15 1 -0.001537389 -0.000984734 0.002798518 16 1 -0.001535801 0.000982874 0.002798070 17 16 0.026614908 -0.000005789 -0.035965722 18 8 0.008572013 0.000019996 -0.002773851 19 8 0.004029781 0.000006148 -0.016238091 ------------------------------------------------------------------- Cartesian Forces: Max 0.035965722 RMS 0.008450626 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001737503 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90782 # 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 0.717809 -0.710134 -0.602102 2 6 0 0.717914 0.710314 -0.601975 3 6 0 1.823695 1.410103 -0.112016 4 6 0 2.909255 0.699515 0.414302 5 6 0 2.909107 -0.699909 0.414246 6 6 0 1.823416 -1.410211 -0.112177 7 6 0 -0.650738 -1.265423 -0.793695 8 6 0 -0.650588 1.265821 -0.793386 9 1 0 1.821529 2.498088 -0.094837 10 1 0 3.751328 1.241217 0.843425 11 1 0 3.751051 -1.241830 0.843346 12 1 0 1.821014 -2.498199 -0.095117 13 1 0 -0.993520 -1.229265 -1.842541 14 1 0 -0.993388 1.229994 -1.842230 15 1 0 -0.757567 2.313059 -0.492246 16 1 0 -0.757867 -2.312746 -0.492884 17 16 0 -1.639016 0.000064 0.202020 18 8 0 -3.029371 -0.000161 -0.190579 19 8 0 -1.378161 -0.000042 1.627321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420449 0.000000 3 C 2.441018 1.397324 0.000000 4 C 2.796895 2.415556 1.400138 0.000000 5 C 2.415544 2.796921 2.430477 1.399423 0.000000 6 C 1.397319 2.441038 2.820314 2.430466 1.400134 7 C 1.489287 2.411121 3.707552 4.241908 3.801503 8 C 2.411120 1.489303 2.570439 3.801539 4.241922 9 H 3.430482 2.161317 1.088124 2.162692 3.416018 10 H 3.885814 3.401858 2.158045 1.089346 2.159051 11 H 3.401849 3.885839 3.414698 2.159055 1.089346 12 H 2.161312 3.430494 3.908339 3.416013 2.162694 13 H 2.176427 2.868794 4.230565 4.903589 4.539142 14 H 2.868835 2.176432 3.310897 4.539160 4.903640 15 H 3.365784 2.181255 2.760946 4.107425 4.831584 16 H 2.181264 3.365817 4.546331 4.831613 4.107411 17 S 2.589521 2.589591 3.751959 4.606633 4.606563 18 O 3.835984 3.836166 5.054431 6.010217 6.010074 19 O 3.141281 3.141321 3.907132 4.510291 4.510214 6 7 8 9 10 6 C 0.000000 7 C 2.570383 0.000000 8 C 3.707545 2.531244 0.000000 9 H 3.908338 4.556811 2.849178 0.000000 10 H 3.414687 5.323682 4.696447 2.486802 0.000000 11 H 2.158043 4.696404 5.323686 4.311639 2.483047 12 H 1.088124 2.849088 4.556780 4.996287 4.311636 13 H 3.310896 1.104032 2.728329 4.987197 5.985923 14 H 4.230622 2.728359 1.104024 3.547563 5.452082 15 H 4.546281 3.592745 1.094914 2.616087 4.823173 16 H 2.760893 1.094919 3.592764 5.473194 5.894846 17 S 3.751804 1.889337 1.889435 4.278274 5.568453 18 O 5.054101 2.760893 2.761286 5.457257 6.970514 19 O 3.906984 2.826950 2.826941 4.409592 5.335435 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.452074 3.547575 0.000000 14 H 5.985979 4.987253 2.459259 0.000000 15 H 5.894801 5.473116 3.798293 1.746739 0.000000 16 H 4.823143 2.615958 1.746722 3.798317 4.625805 17 S 5.568341 4.278015 2.471465 2.471542 2.570779 18 O 6.970285 5.456697 2.895577 2.895939 3.256238 19 O 5.335304 4.409342 3.701199 3.701192 3.198146 16 17 18 19 16 H 0.000000 17 S 2.570681 0.000000 18 O 3.255637 1.444722 0.000000 19 O 3.198223 1.448975 2.455861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888730 0.7345986 0.6772249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1568706800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692409105877E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003524145 -0.000478914 0.008944388 2 6 -0.003528097 0.000475279 0.008946042 3 6 -0.001180192 0.000805163 -0.002138411 4 6 0.000586889 -0.000608662 -0.003375959 5 6 0.000589725 0.000611153 -0.003375857 6 6 -0.001174271 -0.000805102 -0.002140523 7 6 -0.011311422 0.006130928 0.017941616 8 6 -0.011323152 -0.006147869 0.017944795 9 1 0.000049337 0.000066618 -0.000277087 10 1 0.000012612 0.000037652 -0.000310229 11 1 0.000012958 -0.000037212 -0.000310207 12 1 0.000050130 -0.000066640 -0.000277545 13 1 0.000063173 -0.001374655 0.001054095 14 1 0.000062811 0.001373612 0.001054727 15 1 -0.001250223 -0.000759091 0.002619815 16 1 -0.001248732 0.000757277 0.002619384 17 16 0.021131800 -0.000004336 -0.030471364 18 8 0.007411441 0.000019328 -0.003784803 19 8 0.004569360 0.000005473 -0.014662876 ------------------------------------------------------------------- Cartesian Forces: Max 0.030471364 RMS 0.007136306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001977629 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 4.15193 # 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 0.714766 -0.710515 -0.594570 2 6 0 0.714867 0.710692 -0.594442 3 6 0 1.822727 1.410786 -0.113645 4 6 0 2.909719 0.699074 0.411323 5 6 0 2.909574 -0.699466 0.411268 6 6 0 1.822454 -1.410894 -0.113807 7 6 0 -0.659189 -1.261507 -0.779442 8 6 0 -0.659048 1.261890 -0.779130 9 1 0 1.822045 2.498768 -0.097725 10 1 0 3.751668 1.241506 0.839880 11 1 0 3.751396 -1.242113 0.839802 12 1 0 1.821538 -2.498879 -0.098010 13 1 0 -0.993258 -1.243451 -1.832631 14 1 0 -0.993130 1.244169 -1.832314 15 1 0 -0.768731 2.306623 -0.466489 16 1 0 -0.769016 -2.306328 -0.467131 17 16 0 -1.633094 0.000062 0.193096 18 8 0 -3.025023 -0.000149 -0.193346 19 8 0 -1.375075 -0.000039 1.618466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421207 0.000000 3 C 2.441062 1.395941 0.000000 4 C 2.795816 2.414348 1.401313 0.000000 5 C 2.414336 2.795843 2.431035 1.398540 0.000000 6 C 1.395936 2.441083 2.821680 2.431023 1.401308 7 C 1.491818 2.410772 3.707336 4.242511 3.803912 8 C 2.410770 1.491835 2.573762 3.803951 4.242527 9 H 3.431096 2.160969 1.088099 2.163577 3.416211 10 H 3.884689 3.400178 2.158398 1.089391 2.158750 11 H 3.400168 3.884715 3.415655 2.158754 1.089390 12 H 2.160963 3.431109 3.909696 3.416206 2.163579 13 H 2.175812 2.875669 4.234342 4.903261 4.534655 14 H 2.875710 2.175816 3.303125 4.534674 4.903313 15 H 3.364564 2.182757 2.764539 4.109229 4.830834 16 H 2.182766 3.364598 4.545219 4.830860 4.109211 17 S 2.576390 2.576457 3.745255 4.601456 4.601388 18 O 3.827744 3.827917 5.049532 6.006306 6.006168 19 O 3.125658 3.125692 3.900842 4.506153 4.506078 6 7 8 9 10 6 C 0.000000 7 C 2.573701 0.000000 8 C 3.707328 2.523397 0.000000 9 H 3.909695 4.556416 2.854821 0.000000 10 H 3.415643 5.323808 4.698514 2.486616 0.000000 11 H 2.158396 4.698466 5.323813 4.312255 2.483619 12 H 1.088100 2.854723 4.556382 4.997647 4.312252 13 H 3.303124 1.105050 2.738301 4.993999 5.985955 14 H 4.234400 2.738333 1.105043 3.536669 5.445525 15 H 4.545168 3.583502 1.096011 2.623933 4.824426 16 H 2.764480 1.096016 3.583520 5.471654 5.893385 17 S 3.745104 1.867051 1.867137 4.273885 5.563738 18 O 5.049214 2.744395 2.744763 5.454155 6.966550 19 O 3.900701 2.802455 2.802432 4.405783 5.332084 11 12 13 14 15 11 H 0.000000 12 H 2.486624 0.000000 13 H 5.445515 3.536678 0.000000 14 H 5.986011 4.994054 2.487620 0.000000 15 H 5.893341 5.471573 3.810483 1.744890 0.000000 16 H 4.824390 2.623794 1.744874 3.810509 4.612950 17 S 5.563628 4.273633 2.461562 2.461634 2.549980 18 O 6.966328 5.453613 2.891561 2.891908 3.238311 19 O 5.331957 4.405544 3.688079 3.688064 3.167866 16 17 18 19 16 H 0.000000 17 S 2.549895 0.000000 18 O 3.237744 1.444578 0.000000 19 O 3.167962 1.448534 2.450509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062923 0.7372635 0.6782865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5335811724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722980654101E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003531798 -0.000428627 0.008530527 2 6 -0.003535810 0.000424593 0.008532272 3 6 -0.001066646 0.000770182 -0.001655891 4 6 0.000497144 -0.000410369 -0.003531579 5 6 0.000500166 0.000413106 -0.003531536 6 6 -0.001060408 -0.000770342 -0.001657991 7 6 -0.008353734 0.002989874 0.015062455 8 6 -0.008364198 -0.003005865 0.015066206 9 1 0.000049761 0.000063931 -0.000283847 10 1 0.000053595 0.000020442 -0.000377927 11 1 0.000053984 -0.000019963 -0.000377901 12 1 0.000050598 -0.000063957 -0.000284271 13 1 0.000025524 -0.001393263 0.000995233 14 1 0.000025086 0.001392193 0.000995904 15 1 -0.000940011 -0.000537598 0.002397210 16 1 -0.000938661 0.000535887 0.002396831 17 16 0.015543055 -0.000003377 -0.024805279 18 8 0.006054631 0.000018484 -0.004741400 19 8 0.004937724 0.000004670 -0.012729017 ------------------------------------------------------------------- Cartesian Forces: Max 0.024805279 RMS 0.005833683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002348401 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 4.39593 # 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 0.711185 -0.710915 -0.586018 2 6 0 0.711282 0.711088 -0.585888 3 6 0 1.821684 1.411550 -0.115107 4 6 0 2.910231 0.698720 0.407606 5 6 0 2.910089 -0.699109 0.407551 6 6 0 1.821418 -1.411659 -0.115271 7 6 0 -0.666435 -1.259846 -0.765224 8 6 0 -0.666305 1.260214 -0.764909 9 1 0 1.822657 2.499535 -0.101193 10 1 0 3.752608 1.241658 0.834791 11 1 0 3.752340 -1.242259 0.834713 12 1 0 1.822161 -2.499646 -0.101482 13 1 0 -0.993105 -1.260684 -1.821681 14 1 0 -0.992983 1.261390 -1.821356 15 1 0 -0.778344 2.301590 -0.438406 16 1 0 -0.778613 -2.301316 -0.439052 17 16 0 -1.628092 0.000061 0.184521 18 8 0 -3.020890 -0.000135 -0.197380 19 8 0 -1.371164 -0.000036 1.609401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422003 0.000000 3 C 2.441275 1.394732 0.000000 4 C 2.794667 2.412998 1.402244 0.000000 5 C 2.412985 2.794696 2.431600 1.397829 0.000000 6 C 1.394726 2.441298 2.823209 2.431587 1.402239 7 C 1.493747 2.411399 3.708066 4.243119 3.805437 8 C 2.411396 1.493765 2.575895 3.805480 4.243136 9 H 3.431824 2.160701 1.088074 2.164400 3.416526 10 H 3.883490 3.398455 2.158619 1.089435 2.158460 11 H 3.398445 3.883517 3.416474 2.158465 1.089434 12 H 2.160694 3.431838 3.911220 3.416521 2.164402 13 H 2.175710 2.884442 4.239844 4.903572 4.529875 14 H 2.884482 2.175714 3.294873 4.529895 4.903627 15 H 3.363878 2.184133 2.767100 4.109807 4.829532 16 H 2.184141 3.363915 4.544432 4.829557 4.109784 17 S 2.563481 2.563545 3.739390 4.597202 4.597137 18 O 3.818983 3.819147 5.044814 6.002716 6.002584 19 O 3.108278 3.108307 3.893685 4.501435 4.501364 6 7 8 9 10 6 C 0.000000 7 C 2.575830 0.000000 8 C 3.708059 2.520060 0.000000 9 H 3.911219 4.557353 2.858560 0.000000 10 H 3.416461 5.324051 4.699593 2.486570 0.000000 11 H 2.158617 4.699541 5.324057 4.312844 2.483917 12 H 1.088075 2.858456 4.557318 4.999181 4.312840 13 H 3.294870 1.105809 2.752906 5.002784 5.986682 14 H 4.239902 2.752940 1.105803 3.524173 5.438395 15 H 4.544381 3.578151 1.097097 2.630229 4.824315 16 H 2.767035 1.097101 3.578168 5.470733 5.891291 17 S 3.739244 1.847747 1.847820 4.270442 5.560247 18 O 5.044510 2.729977 2.730318 5.451380 6.963311 19 O 3.893553 2.778959 2.778921 4.401645 5.328683 11 12 13 14 15 11 H 0.000000 12 H 2.486579 0.000000 13 H 5.438384 3.524179 0.000000 14 H 5.986740 5.002839 2.522074 0.000000 15 H 5.891248 5.470650 3.827450 1.743742 0.000000 16 H 4.824274 2.630079 1.743726 3.827478 4.602906 17 S 5.560141 4.270197 2.453066 2.453132 2.531234 18 O 6.963098 5.450861 2.887775 2.888105 3.222583 19 O 5.328561 4.401420 3.674845 3.674821 3.137265 16 17 18 19 16 H 0.000000 17 S 2.531164 0.000000 18 O 3.222055 1.444207 0.000000 19 O 3.137382 1.447858 2.446641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224845 0.7399454 0.6791563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8855834538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748351872101E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003347653 -0.000368884 0.007938852 2 6 -0.003351543 0.000364485 0.007940582 3 6 -0.000943993 0.000689362 -0.001177743 4 6 0.000492626 -0.000264653 -0.003618646 5 6 0.000495809 0.000267624 -0.003618686 6 6 -0.000937525 -0.000689701 -0.001179852 7 6 -0.005704140 0.000282012 0.012284718 8 6 -0.005712836 -0.000296380 0.012288366 9 1 0.000047311 0.000056465 -0.000274611 10 1 0.000097008 0.000005926 -0.000441328 11 1 0.000097430 -0.000005409 -0.000441307 12 1 0.000048191 -0.000056497 -0.000275007 13 1 0.000035559 -0.001392367 0.000906579 14 1 0.000035107 0.001391322 0.000907226 15 1 -0.000632673 -0.000343173 0.002136060 16 1 -0.000631506 0.000341625 0.002135771 17 16 0.010269818 -0.000002949 -0.019383916 18 8 0.004596198 0.000017457 -0.005561072 19 8 0.005046811 0.000003736 -0.010565986 ------------------------------------------------------------------- Cartesian Forces: Max 0.019383916 RMS 0.004654714 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 = 0.000000903 at pt 33 Maximum DWI gradient std dev = 0.002840153 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63978 # 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 0.707181 -0.711318 -0.576504 2 6 0 0.707273 0.711485 -0.576372 3 6 0 1.820592 1.412354 -0.116293 4 6 0 2.910910 0.698443 0.403041 5 6 0 2.910772 -0.698828 0.402985 6 6 0 1.820334 -1.412463 -0.116459 7 6 0 -0.672189 -1.260771 -0.751295 8 6 0 -0.672069 1.261121 -0.750975 9 1 0 1.823345 2.500340 -0.105104 10 1 0 3.754406 1.241661 0.827759 11 1 0 3.754145 -1.242255 0.827681 12 1 0 1.822862 -2.500452 -0.105399 13 1 0 -0.992563 -1.281264 -1.809942 14 1 0 -0.992447 1.281955 -1.809609 15 1 0 -0.785670 2.298250 -0.408401 16 1 0 -0.785923 -2.297997 -0.409051 17 16 0 -1.624351 0.000060 0.176543 18 8 0 -3.017246 -0.000119 -0.202939 19 8 0 -1.366484 -0.000033 1.600477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422802 0.000000 3 C 2.441610 1.393690 0.000000 4 C 2.793449 2.411522 1.402914 0.000000 5 C 2.411508 2.793480 2.432124 1.397271 0.000000 6 C 1.393684 2.441634 2.824817 2.432110 1.402909 7 C 1.495029 2.413152 3.709822 4.243773 3.806015 8 C 2.413148 1.495048 2.576636 3.806060 4.243792 9 H 3.432607 2.160490 1.088048 2.165143 3.416918 10 H 3.882224 3.396718 2.158705 1.089476 2.158159 11 H 3.396707 3.882254 3.417112 2.158164 1.089476 12 H 2.160483 3.432622 3.912822 3.416912 2.165145 13 H 2.176083 2.895200 4.247101 4.904450 4.524633 14 H 2.895240 2.176087 3.285957 4.524654 4.904507 15 H 3.363682 2.185158 2.768166 4.108834 4.827474 16 H 2.185166 3.363719 4.543823 4.827496 4.108807 17 S 2.551310 2.551368 3.734697 4.594305 4.594243 18 O 3.810080 3.810232 5.040562 5.999852 5.999728 19 O 3.089541 3.089563 3.885819 4.496423 4.496357 6 7 8 9 10 6 C 0.000000 7 C 2.576567 0.000000 8 C 3.709816 2.521892 0.000000 9 H 3.912821 4.559738 2.860053 0.000000 10 H 3.417098 5.324502 4.699623 2.486665 0.000000 11 H 2.158703 4.699568 5.324511 4.313362 2.483916 12 H 1.088048 2.859943 4.559702 5.000793 4.313358 13 H 3.285953 1.106252 2.772698 5.013616 5.988016 14 H 4.247161 2.772733 1.106246 3.509770 5.430465 15 H 4.543773 3.577301 1.098133 2.634348 4.822526 16 H 2.768096 1.098136 3.577317 5.470347 5.888418 17 S 3.734559 1.832263 1.832323 4.268177 5.558479 18 O 5.040275 2.718313 2.718626 5.449145 6.961295 19 O 3.885697 2.757234 2.757182 4.397258 5.325637 11 12 13 14 15 11 H 0.000000 12 H 2.486675 0.000000 13 H 5.430452 3.509773 0.000000 14 H 5.988077 5.013671 2.563219 0.000000 15 H 5.888377 5.470264 3.849681 1.743271 0.000000 16 H 4.822480 2.634189 1.743256 3.849710 4.596246 17 S 5.558376 4.267942 2.446850 2.446908 2.515397 18 O 6.961092 5.448653 2.884984 2.885292 3.210085 19 O 5.325521 4.397049 3.662286 3.662251 3.107256 16 17 18 19 16 H 0.000000 17 S 2.515342 0.000000 18 O 3.209599 1.443662 0.000000 19 O 3.107394 1.447095 2.444856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368060 0.7425245 0.6797455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1942582327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769283023880E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997982 -0.000303305 0.007188452 2 6 -0.003001549 0.000298638 0.007189996 3 6 -0.000796304 0.000572907 -0.000732617 4 6 0.000587417 -0.000165081 -0.003630474 5 6 0.000590691 0.000168262 -0.003630652 6 6 -0.000789783 -0.000573372 -0.000734750 7 6 -0.003582913 -0.001659256 0.009855325 8 6 -0.003589549 0.001646944 0.009858228 9 1 0.000042056 0.000045353 -0.000245468 10 1 0.000139413 -0.000004565 -0.000493061 11 1 0.000139860 0.000005112 -0.000493054 12 1 0.000042969 -0.000045386 -0.000245841 13 1 0.000072871 -0.001349311 0.000806956 14 1 0.000072470 0.001348339 0.000807516 15 1 -0.000364709 -0.000198565 0.001852508 16 1 -0.000363760 0.000197223 0.001852342 17 16 0.005795747 -0.000002880 -0.014660054 18 8 0.003191306 0.000016250 -0.006148496 19 8 0.004811749 0.000002692 -0.008396857 ------------------------------------------------------------------- Cartesian Forces: Max 0.014660054 RMS 0.003699503 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003446319 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24375 NET REACTION COORDINATE UP TO THIS POINT = 4.88353 # 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 0.702989 -0.711698 -0.566303 2 6 0 0.703076 0.711858 -0.566169 3 6 0 1.819531 1.413130 -0.117091 4 6 0 2.911942 0.698229 0.397597 5 6 0 2.911809 -0.698609 0.397541 6 6 0 1.819282 -1.413240 -0.117261 7 6 0 -0.676365 -1.264095 -0.737872 8 6 0 -0.676253 1.264428 -0.737549 9 1 0 1.824060 2.501111 -0.109090 10 1 0 3.757307 1.241533 0.818567 11 1 0 3.757054 -1.242117 0.818489 12 1 0 1.823594 -2.501224 -0.109392 13 1 0 -0.991230 -1.304700 -1.797726 14 1 0 -0.991121 1.305375 -1.797383 15 1 0 -0.790304 2.296541 -0.377388 16 1 0 -0.790543 -2.296310 -0.378040 17 16 0 -1.622085 0.000058 0.169373 18 8 0 -3.014349 -0.000102 -0.210105 19 8 0 -1.361354 -0.000030 1.592106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423556 0.000000 3 C 2.441998 1.392812 0.000000 4 C 2.792216 2.410004 1.403335 0.000000 5 C 2.409990 2.792249 2.432563 1.396839 0.000000 6 C 1.392807 2.442023 2.826371 2.432548 1.403329 7 C 1.495726 2.415932 3.712465 4.244520 3.805776 8 C 2.415928 1.495745 2.576046 3.805821 4.244541 9 H 3.433364 2.160313 1.088020 2.165780 3.417321 10 H 3.880958 3.395052 2.158675 1.089512 2.157842 11 H 3.395041 3.880989 3.417549 2.157848 1.089512 12 H 2.160307 3.433380 3.914364 3.417314 2.165782 13 H 2.176794 2.907561 4.255762 4.905703 4.518878 14 H 2.907602 2.176799 3.276394 4.518901 4.905762 15 H 3.363795 2.185645 2.767564 4.106316 4.824633 16 H 2.185652 3.363832 4.543185 4.824652 4.106286 17 S 2.540430 2.540483 3.731428 4.593139 4.593081 18 O 3.801559 3.801699 5.037090 5.998157 5.998041 19 O 3.070296 3.070311 3.877681 4.491712 4.491650 6 7 8 9 10 6 C 0.000000 7 C 2.575977 0.000000 8 C 3.712460 2.528523 0.000000 9 H 3.914363 4.563361 2.859354 0.000000 10 H 3.417534 5.325234 4.698773 2.486871 0.000000 11 H 2.158673 4.698717 5.325244 4.313771 2.483650 12 H 1.088020 2.859242 4.563326 5.002335 4.313767 13 H 3.276389 1.106381 2.797071 5.026087 5.989733 14 H 4.255824 2.797107 1.106376 3.493617 5.421701 15 H 4.543136 3.580650 1.099081 2.636045 4.819141 16 H 2.767491 1.099083 3.580666 5.470259 5.884823 17 S 3.731297 1.820869 1.820917 4.267168 5.558828 18 O 5.036822 2.709684 2.709968 5.447611 6.960973 19 O 3.877570 2.737858 2.737793 4.392794 5.323583 11 12 13 14 15 11 H 0.000000 12 H 2.486882 0.000000 13 H 5.421688 3.493619 0.000000 14 H 5.989796 5.026144 2.610075 0.000000 15 H 5.884784 5.470176 3.876424 1.743308 0.000000 16 H 4.819091 2.635882 1.743294 3.876454 4.592851 17 S 5.558731 4.266945 2.443328 2.443378 2.502926 18 O 6.960783 5.447150 2.883665 2.883951 3.201394 19 O 5.323473 4.392602 3.651043 3.650999 3.078838 16 17 18 19 16 H 0.000000 17 S 2.502884 0.000000 18 O 3.200951 1.443053 0.000000 19 O 3.078994 1.446427 2.445477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489289 0.7448446 0.6799818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4454141971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786717225251E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.87D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540045 -0.000237468 0.006343617 2 6 -0.002543124 0.000232675 0.006344803 3 6 -0.000616930 0.000439077 -0.000352562 4 6 0.000771635 -0.000101585 -0.003574986 5 6 0.000774883 0.000104922 -0.003575366 6 6 -0.000610583 -0.000439597 -0.000354706 7 6 -0.002099171 -0.002685163 0.007933416 8 6 -0.002103805 0.002674943 0.007935183 9 1 0.000034806 0.000032945 -0.000197518 10 1 0.000176113 -0.000010527 -0.000526585 11 1 0.000176574 0.000011090 -0.000526611 12 1 0.000035726 -0.000032973 -0.000197873 13 1 0.000112297 -0.001251911 0.000712198 14 1 0.000111988 0.001251037 0.000712629 15 1 -0.000167939 -0.000112871 0.001571486 16 1 -0.000167217 0.000111752 0.001571459 17 16 0.002447981 -0.000002857 -0.010917777 18 8 0.002006493 0.000014907 -0.006439428 19 8 0.004200319 0.000001602 -0.006461379 ------------------------------------------------------------------- Cartesian Forces: Max 0.010917777 RMS 0.002993474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004192916 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24381 NET REACTION COORDINATE UP TO THIS POINT = 5.12734 # 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 0.698889 -0.712034 -0.555761 2 6 0 0.698971 0.712185 -0.555626 3 6 0 1.818619 1.413814 -0.117436 4 6 0 2.913547 0.698064 0.391301 5 6 0 2.913420 -0.698438 0.391244 6 6 0 1.818381 -1.413925 -0.117609 7 6 0 -0.679180 -1.269103 -0.724969 8 6 0 -0.679075 1.269420 -0.724644 9 1 0 1.824747 2.501779 -0.112645 10 1 0 3.761473 1.241324 0.807225 11 1 0 3.761230 -1.241895 0.807146 12 1 0 1.824300 -2.501892 -0.112954 13 1 0 -0.988994 -1.329839 -1.785233 14 1 0 -0.988890 1.330497 -1.784883 15 1 0 -0.792506 2.295984 -0.346323 16 1 0 -0.792731 -2.295775 -0.346974 17 16 0 -1.621260 0.000056 0.163065 18 8 0 -3.012300 -0.000083 -0.218769 19 8 0 -1.356338 -0.000029 1.584554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424219 0.000000 3 C 2.442366 1.392087 0.000000 4 C 2.791060 2.408572 1.403560 0.000000 5 C 2.408558 2.791094 2.432890 1.396502 0.000000 6 C 1.392082 2.442393 2.827739 2.432874 1.403554 7 C 1.496005 2.419397 3.715662 4.245409 3.805045 8 C 2.419394 1.496024 2.574495 3.805091 4.245432 9 H 3.434021 2.160150 1.087993 2.166295 3.417675 10 H 3.879789 3.393563 2.158572 1.089542 2.157524 11 H 3.393553 3.879820 3.417803 2.157529 1.089541 12 H 2.160144 3.434038 3.915713 3.417668 2.166297 13 H 2.177666 2.920791 4.265193 4.907089 4.512710 14 H 2.920833 2.177672 3.266409 4.512733 4.907151 15 H 3.363970 2.185573 2.765607 4.102714 4.821250 16 H 2.185580 3.364006 4.542344 4.821268 4.102683 17 S 2.531180 2.531227 3.729632 4.593885 4.593831 18 O 3.793859 3.793986 5.034595 5.997938 5.997831 19 O 3.051534 3.051542 3.869892 4.488107 4.488050 6 7 8 9 10 6 C 0.000000 7 C 2.574427 0.000000 8 C 3.715658 2.538523 0.000000 9 H 3.915712 4.567728 2.856987 0.000000 10 H 3.417787 5.326280 4.697433 2.487130 0.000000 11 H 2.158571 4.697378 5.326292 4.314055 2.483218 12 H 1.087993 2.856877 4.567696 5.003671 4.314051 13 H 3.266404 1.106270 2.824367 5.039443 5.991548 14 H 4.265257 2.824404 1.106265 3.476324 5.412293 15 H 4.542297 3.586929 1.099921 2.635710 4.814738 16 H 2.765534 1.099922 3.586944 5.470158 5.880818 17 S 3.729510 1.812976 1.813015 4.267270 5.561429 18 O 5.034349 2.703720 2.703976 5.446797 6.962597 19 O 3.869793 2.720843 2.720769 4.388488 5.323268 11 12 13 14 15 11 H 0.000000 12 H 2.487142 0.000000 13 H 5.412281 3.476326 0.000000 14 H 5.991615 5.039503 2.660336 0.000000 15 H 5.880781 5.470077 3.905850 1.743613 0.000000 16 H 4.814688 2.635546 1.743599 3.905881 4.591759 17 S 5.561337 4.267062 2.442181 2.442225 2.493510 18 O 6.962421 5.446370 2.883718 2.883980 3.196197 19 O 5.323165 4.388315 3.641264 3.641211 3.052518 16 17 18 19 16 H 0.000000 17 S 2.493479 0.000000 18 O 3.195798 1.442495 0.000000 19 O 3.052688 1.445965 2.448303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591272 0.7467729 0.6798367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370744827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801451250942E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002044028 -0.000178939 0.005490909 2 6 -0.002046520 0.000174181 0.005491656 3 6 -0.000413004 0.000307726 -0.000057644 4 6 0.001009020 -0.000063003 -0.003473146 5 6 0.001012141 0.000066410 -0.003473784 6 6 -0.000407046 -0.000308223 -0.000059750 7 6 -0.001182195 -0.002932858 0.006504466 8 6 -0.001185157 0.002924447 0.006505032 9 1 0.000027417 0.000021722 -0.000138304 10 1 0.000203618 -0.000012674 -0.000540079 11 1 0.000204072 0.000013237 -0.000540158 12 1 0.000028313 -0.000021746 -0.000138643 13 1 0.000137162 -0.001107918 0.000629113 14 1 0.000136954 0.001107137 0.000629400 15 1 -0.000049491 -0.000075776 0.001313966 16 1 -0.000048971 0.000074869 0.001314078 17 16 0.000222972 -0.000002643 -0.008135363 18 8 0.001132072 0.000013492 -0.006440424 19 8 0.003262670 0.000000558 -0.004881324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008135363 RMS 0.002481360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005014170 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.37129 # 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 0.695105 -0.712318 -0.545124 2 6 0 0.695183 0.712459 -0.544987 3 6 0 1.817984 1.414361 -0.117319 4 6 0 2.915943 0.697931 0.384159 5 6 0 2.915822 -0.698298 0.384101 6 6 0 1.817758 -1.414473 -0.117498 7 6 0 -0.681006 -1.274922 -0.712423 8 6 0 -0.680905 1.275223 -0.712098 9 1 0 1.825387 2.502305 -0.115309 10 1 0 3.766991 1.241091 0.793847 11 1 0 3.766759 -1.241649 0.793765 12 1 0 1.824962 -2.502419 -0.115627 13 1 0 -0.985986 -1.355396 -1.772514 14 1 0 -0.985886 1.356036 -1.772158 15 1 0 -0.792983 2.295940 -0.315827 16 1 0 -0.793198 -2.295752 -0.316474 17 16 0 -1.621671 0.000054 0.157541 18 8 0 -3.011025 -0.000063 -0.228742 19 8 0 -1.352121 -0.000029 1.577904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424776 0.000000 3 C 2.442670 1.391492 0.000000 4 C 2.790070 2.407343 1.403662 0.000000 5 C 2.407330 2.790104 2.433105 1.396230 0.000000 6 C 1.391487 2.442696 2.828835 2.433089 1.403656 7 C 1.496060 2.423141 3.719052 4.246491 3.804212 8 C 2.423139 1.496077 2.572464 3.804256 4.246514 9 H 3.434541 2.159984 1.087970 2.166690 3.417941 10 H 3.878805 3.392335 2.158443 1.089564 2.157223 11 H 3.392325 3.878837 3.417922 2.157229 1.089563 12 H 2.159978 3.434558 3.916787 3.417933 2.166692 13 H 2.178555 2.934139 4.274748 4.908405 4.506314 14 H 2.934183 2.178561 3.256314 4.506337 4.908468 15 H 3.364015 2.185077 2.762921 4.098749 4.817737 16 H 2.185084 3.364049 4.541242 4.817754 4.098718 17 S 2.523621 2.523664 3.729214 4.596556 4.596506 18 O 3.787190 3.787305 5.033125 5.999316 5.999219 19 O 3.034096 3.034099 3.863140 4.486485 4.486433 6 7 8 9 10 6 C 0.000000 7 C 2.572399 0.000000 8 C 3.719050 2.550145 0.000000 9 H 3.916786 4.572307 2.853662 0.000000 10 H 3.417906 5.327649 4.696043 2.487378 0.000000 11 H 2.158442 4.695990 5.327662 4.314224 2.482740 12 H 1.087971 2.853558 4.572278 5.004723 4.314219 13 H 3.256309 1.106021 2.852667 5.052920 5.993225 14 H 4.274815 2.852705 1.106016 3.458661 5.402539 15 H 4.541197 3.594562 1.100661 2.634133 4.810140 16 H 2.762849 1.100662 3.594578 5.469808 5.876853 17 S 3.729103 1.807554 1.807586 4.268245 5.566214 18 O 5.032900 2.699667 2.699897 5.446613 6.966179 19 O 3.863053 2.705798 2.705717 4.384655 5.325451 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 H 5.402528 3.458665 0.000000 14 H 5.993293 5.052982 2.711431 0.000000 15 H 5.876816 5.469731 3.935916 1.743998 0.000000 16 H 4.810091 2.633973 1.743986 3.935949 4.591692 17 S 5.566128 4.268052 2.442632 2.442672 2.486341 18 O 6.966019 5.446224 2.884605 2.884844 3.193575 19 O 5.325357 4.384502 3.632681 3.632623 3.028254 16 17 18 19 16 H 0.000000 17 S 2.486319 0.000000 18 O 3.193219 1.442054 0.000000 19 O 3.028433 1.445713 2.452740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680537 0.7482254 0.6793141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7764076881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000193 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814017282151E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001566163 -0.000132810 0.004701529 2 6 -0.001568088 0.000128236 0.004701858 3 6 -0.000200324 0.000192882 0.000149463 4 6 0.001253058 -0.000039972 -0.003347249 5 6 0.001255956 0.000043355 -0.003348154 6 6 -0.000194917 -0.000193314 0.000147451 7 6 -0.000656905 -0.002697415 0.005440811 8 6 -0.000658640 0.002690433 0.005440352 9 1 0.000022121 0.000012943 -0.000078577 10 1 0.000221014 -0.000012456 -0.000536910 11 1 0.000221448 0.000013002 -0.000537044 12 1 0.000022963 -0.000012962 -0.000078894 13 1 0.000144961 -0.000938887 0.000556448 14 1 0.000144838 0.000938175 0.000556595 15 1 0.000007975 -0.000067440 0.001088270 16 1 0.000008332 0.000066724 0.001088504 17 16 -0.001120669 -0.000002193 -0.006095579 18 8 0.000556933 0.000012062 -0.006216725 19 8 0.002106106 -0.000000362 -0.003632149 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216725 RMS 0.002094218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005768634 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.61532 # 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 0.691797 -0.712552 -0.534515 2 6 0 0.691870 0.712683 -0.534378 3 6 0 1.817750 1.414755 -0.116784 4 6 0 2.919302 0.697818 0.376146 5 6 0 2.919188 -0.698177 0.376084 6 6 0 1.817537 -1.414868 -0.116966 7 6 0 -0.682159 -1.280833 -0.700076 8 6 0 -0.682061 1.281119 -0.699753 9 1 0 1.826023 2.502679 -0.116798 10 1 0 3.773897 1.240884 0.778552 11 1 0 3.773677 -1.241426 0.778466 12 1 0 1.825621 -2.502794 -0.117124 13 1 0 -0.982413 -1.380258 -1.759595 14 1 0 -0.982316 1.380879 -1.759236 15 1 0 -0.792465 2.295893 -0.286305 16 1 0 -0.792672 -2.295725 -0.286945 17 16 0 -1.623084 0.000053 0.152713 18 8 0 -3.010364 -0.000042 -0.239827 19 8 0 -1.349430 -0.000030 1.572189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425234 0.000000 3 C 2.442889 1.391006 0.000000 4 C 2.789306 2.406393 1.403707 0.000000 5 C 2.406381 2.789339 2.433221 1.395996 0.000000 6 C 1.391002 2.442914 2.829623 2.433206 1.403702 7 C 1.496031 2.426832 3.722361 4.247803 3.803591 8 C 2.426832 1.496047 2.570363 3.803631 4.247827 9 H 3.434919 2.159806 1.087956 2.166974 3.418102 10 H 3.878066 3.391411 2.158325 1.089579 2.156957 11 H 3.391403 3.878097 3.417956 2.156963 1.089579 12 H 2.159801 3.434935 3.917557 3.418094 2.166975 13 H 2.179365 2.946996 4.283905 4.909498 4.499872 14 H 2.947040 2.179372 3.246408 4.499894 4.909561 15 H 3.363835 2.184341 2.760138 4.095107 4.814518 16 H 2.184348 3.363868 4.539925 4.814534 4.095079 17 S 2.517689 2.517727 3.730060 4.601094 4.601049 18 O 3.781601 3.781702 5.032641 6.002280 6.002193 19 O 3.018692 3.018691 3.858144 4.487715 4.487669 6 7 8 9 10 6 C 0.000000 7 C 2.570303 0.000000 8 C 3.722361 2.561952 0.000000 9 H 3.917556 4.576697 2.850006 0.000000 10 H 3.417940 5.329336 4.694951 2.487567 0.000000 11 H 2.158325 4.694902 5.329349 4.314299 2.482310 12 H 1.087956 2.849909 4.576672 5.005473 4.314294 13 H 3.246405 1.105721 2.880348 5.065896 5.994586 14 H 4.283973 2.880386 1.105716 3.441338 5.392728 15 H 4.539883 3.602270 1.101316 2.632104 4.806103 16 H 2.760071 1.101316 3.602285 5.469113 5.873367 17 S 3.729959 1.803679 1.803705 4.269908 5.573036 18 O 5.032440 2.696812 2.697017 5.446961 6.971598 19 O 3.858069 2.692378 2.692294 4.381750 5.330873 11 12 13 14 15 11 H 0.000000 12 H 2.487579 0.000000 13 H 5.392719 3.441345 0.000000 14 H 5.994654 5.065960 2.761137 0.000000 15 H 5.873331 5.469040 3.964941 1.744368 0.000000 16 H 4.806057 2.631953 1.744357 3.964975 4.591619 17 S 5.572958 4.269733 2.443898 2.443934 2.480635 18 O 6.971454 5.446612 2.885702 2.885919 3.192578 19 O 5.330787 4.381616 3.624985 3.624924 3.005907 16 17 18 19 16 H 0.000000 17 S 2.480621 0.000000 18 O 3.192263 1.441747 0.000000 19 O 3.006090 1.445614 2.458069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763129 0.7491480 0.6784254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8713945134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824786059338E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001140065 -0.000099169 0.004016319 2 6 -0.001141505 0.000094895 0.004016302 3 6 0.000004713 0.000101475 0.000276918 4 6 0.001464237 -0.000025897 -0.003212512 5 6 0.001466856 0.000029154 -0.003213643 6 6 0.000009477 -0.000101829 0.000275050 7 6 -0.000355222 -0.002252118 0.004613768 8 6 -0.000356137 0.002246246 0.004612544 9 1 0.000020474 0.000006603 -0.000027800 10 1 0.000229218 -0.000011303 -0.000522782 11 1 0.000229621 0.000011822 -0.000522969 12 1 0.000021237 -0.000006616 -0.000028088 13 1 0.000141263 -0.000767547 0.000490119 14 1 0.000141202 0.000766881 0.000490141 15 1 0.000029262 -0.000069834 0.000894371 16 1 0.000029500 0.000069286 0.000894703 17 16 -0.001865309 -0.000001614 -0.004568451 18 8 0.000216138 0.000010658 -0.005853574 19 8 0.000855042 -0.000001094 -0.002630415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853574 RMS 0.001792822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 35 Maximum DWI gradient std dev = 0.006345828 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85934 # 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 0.689073 -0.712743 -0.524002 2 6 0 0.689143 0.712862 -0.523866 3 6 0 1.818022 1.414998 -0.115908 4 6 0 2.923712 0.697717 0.367254 5 6 0 2.923605 -0.698067 0.367189 6 6 0 1.817821 -1.415111 -0.116096 7 6 0 -0.682822 -1.286355 -0.687897 8 6 0 -0.682727 1.286625 -0.687578 9 1 0 1.826757 2.502912 -0.117054 10 1 0 3.782154 1.240729 0.761488 11 1 0 3.781947 -1.241255 0.761395 12 1 0 1.826380 -2.503028 -0.117390 13 1 0 -0.978444 -1.403524 -1.746599 14 1 0 -0.978347 1.404123 -1.746240 15 1 0 -0.791467 2.295562 -0.258175 16 1 0 -0.791668 -2.295412 -0.258802 17 16 0 -1.625288 0.000051 0.148545 18 8 0 -3.010139 -0.000021 -0.251812 19 8 0 -1.348965 -0.000033 1.567495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425605 0.000000 3 C 2.443020 1.390608 0.000000 4 C 2.788790 2.405748 1.403741 0.000000 5 C 2.405737 2.788821 2.433257 1.395784 0.000000 6 C 1.390605 2.443044 2.830109 2.433242 1.403736 7 C 1.495991 2.430240 3.725413 4.249350 3.803368 8 C 2.430240 1.496005 2.568469 3.803404 4.249372 9 H 3.435167 2.159616 1.087951 2.167163 3.418163 10 H 3.877588 3.390796 2.158242 1.089589 2.156735 11 H 3.390788 3.877617 3.417944 2.156740 1.089589 12 H 2.159611 3.435183 3.918035 3.418155 2.167165 13 H 2.180030 2.958887 4.292253 4.910235 4.493524 14 H 2.958931 2.180037 3.236940 4.493543 4.910297 15 H 3.363416 2.183515 2.757729 4.092289 4.811929 16 H 2.183521 3.363447 4.538506 4.811945 4.092265 17 S 2.513297 2.513329 3.732076 4.607382 4.607342 18 O 3.777066 3.777155 5.033079 6.006718 6.006642 19 O 3.005979 3.005976 3.855640 4.492572 4.492531 6 7 8 9 10 6 C 0.000000 7 C 2.568415 0.000000 8 C 3.725414 2.572980 0.000000 9 H 3.918034 4.580655 2.846465 0.000000 10 H 3.417930 5.331311 4.694364 2.487674 0.000000 11 H 2.158242 4.694321 5.331324 4.314306 2.481984 12 H 1.087951 2.846378 4.580633 5.005940 4.314301 13 H 3.236939 1.105428 2.906179 5.077875 5.995487 14 H 4.292320 2.906217 1.105423 3.424937 5.383100 15 H 4.538466 3.609238 1.101892 2.630211 4.803165 16 H 2.757667 1.101892 3.609253 5.468104 5.870701 17 S 3.731986 1.800755 1.800776 4.272174 5.581703 18 O 5.032902 2.694666 2.694846 5.447788 6.978644 19 O 3.855575 2.680515 2.680432 4.380371 5.340179 11 12 13 14 15 11 H 0.000000 12 H 2.487685 0.000000 13 H 5.383093 3.424948 0.000000 14 H 5.995553 5.077940 2.807647 0.000000 15 H 5.870666 5.468036 3.991692 1.744684 0.000000 16 H 4.803125 2.630072 1.744674 3.991726 4.590974 17 S 5.581632 4.272018 2.445404 2.445436 2.475894 18 O 6.978516 5.447479 2.886519 2.886713 3.192529 19 O 5.340102 4.380255 3.618050 3.617989 2.985571 16 17 18 19 16 H 0.000000 17 S 2.475885 0.000000 18 O 3.192253 1.441561 0.000000 19 O 2.985750 1.445605 2.463611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842392 0.7495025 0.6771853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9267726064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834085009100E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781241 -0.000074932 0.003450002 2 6 -0.000782301 0.000071049 0.003449754 3 6 0.000189454 0.000035165 0.000337129 4 6 0.001618583 -0.000016509 -0.003076704 5 6 0.001620899 0.000019560 -0.003077982 6 6 0.000193566 -0.000035444 0.000335441 7 6 -0.000165761 -0.001773539 0.003945548 8 6 -0.000166163 0.001768558 0.003943823 9 1 0.000022737 0.000002152 0.000008588 10 1 0.000229899 -0.000010161 -0.000502878 11 1 0.000230262 0.000010633 -0.000503104 12 1 0.000023410 -0.000002164 0.000008334 13 1 0.000132325 -0.000610649 0.000427535 14 1 0.000132301 0.000610020 0.000427454 15 1 0.000033718 -0.000071657 0.000730923 16 1 0.000033875 0.000071255 0.000731321 17 16 -0.002233494 -0.000001055 -0.003393525 18 8 0.000039316 0.000009317 -0.005430641 19 8 -0.000371387 -0.000001602 -0.001811017 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430641 RMS 0.001562902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619653 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.10330 # 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 0.687001 -0.712895 -0.513656 2 6 0 0.687068 0.713003 -0.513521 3 6 0 1.818870 1.415109 -0.114813 4 6 0 2.929135 0.697624 0.357558 5 6 0 2.929035 -0.697965 0.357490 6 6 0 1.818682 -1.415223 -0.115006 7 6 0 -0.683075 -1.291207 -0.675979 8 6 0 -0.682980 1.291462 -0.675667 9 1 0 1.827724 2.503027 -0.116260 10 1 0 3.791605 1.240633 0.742916 11 1 0 3.791412 -1.241143 0.742814 12 1 0 1.827372 -2.503143 -0.116605 13 1 0 -0.974190 -1.424496 -1.733761 14 1 0 -0.974094 1.425073 -1.733404 15 1 0 -0.790275 2.294874 -0.231914 16 1 0 -0.790471 -2.294739 -0.232524 17 16 0 -1.628090 0.000050 0.145050 18 8 0 -3.010177 0.000000 -0.264445 19 8 0 -1.351261 -0.000037 1.563937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425898 0.000000 3 C 2.443073 1.390287 0.000000 4 C 2.788502 2.405386 1.403783 0.000000 5 C 2.405376 2.788531 2.433231 1.395589 0.000000 6 C 1.390284 2.443094 2.830332 2.433218 1.403779 7 C 1.495962 2.433216 3.728107 4.251083 3.803594 8 C 2.433217 1.495974 2.566924 3.803626 4.251104 9 H 3.435306 2.159421 1.087955 2.167277 3.418138 10 H 3.877346 3.390454 2.158200 1.089594 2.156558 11 H 3.390448 3.877373 3.417912 2.156563 1.089593 12 H 2.159417 3.435321 3.918261 3.418131 2.167278 13 H 2.180502 2.969456 4.299481 4.910495 4.487354 14 H 2.969499 2.180509 3.228093 4.487371 4.910553 15 H 3.362796 2.182696 2.755964 4.090562 4.810171 16 H 2.182702 3.362825 4.537124 4.810188 4.090542 17 S 2.510345 2.510373 3.735164 4.615199 4.615164 18 O 3.773520 3.773596 5.034344 6.012403 6.012336 19 O 2.996510 2.996505 3.856238 4.501541 4.501505 6 7 8 9 10 6 C 0.000000 7 C 2.566877 0.000000 8 C 3.728110 2.582670 0.000000 9 H 3.918261 4.584060 2.843319 0.000000 10 H 3.417899 5.333502 4.694345 2.487699 0.000000 11 H 2.158200 4.694307 5.333514 4.314266 2.481776 12 H 1.087955 2.843243 4.584043 5.006170 4.314261 13 H 3.228094 1.105177 2.929300 5.088465 5.995803 14 H 4.299545 2.929337 1.105173 3.409886 5.373832 15 H 4.537086 3.615061 1.102390 2.628807 4.801598 16 H 2.755910 1.102390 3.615076 5.466903 5.869052 17 S 3.735085 1.798468 1.798487 4.275024 5.591921 18 O 5.034190 2.692950 2.693106 5.449072 6.987001 19 O 3.856182 2.670359 2.670280 4.381135 5.353728 11 12 13 14 15 11 H 0.000000 12 H 2.487710 0.000000 13 H 5.373827 3.409901 0.000000 14 H 5.995866 5.088529 2.849569 0.000000 15 H 5.869018 5.466840 4.015356 1.744941 0.000000 16 H 4.801563 2.628683 1.744932 4.015390 4.589613 17 S 5.591859 4.274886 2.446804 2.446833 2.471892 18 O 6.986889 5.448803 2.886749 2.886920 3.193034 19 O 5.353660 4.381034 3.611936 3.611877 2.967559 16 17 18 19 16 H 0.000000 17 S 2.471887 0.000000 18 O 3.192795 1.441475 0.000000 19 O 2.967729 1.445640 2.468802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918981 0.7492800 0.6756238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9450104511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842240060140E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493303 -0.000056780 0.002999207 2 6 -0.000494084 0.000053338 0.002998836 3 6 0.000345802 -0.000008156 0.000344517 4 6 0.001709346 -0.000009503 -0.002943341 5 6 0.001711359 0.000012276 -0.002944671 6 6 0.000349290 0.000007944 0.000343021 7 6 -0.000032261 -0.001348834 0.003404190 8 6 -0.000032372 0.001344595 0.003402199 9 1 0.000027951 -0.000000919 0.000029763 10 1 0.000225017 -0.000009375 -0.000480557 11 1 0.000225334 0.000009802 -0.000480804 12 1 0.000028531 0.000000908 0.000029542 13 1 0.000122038 -0.000477754 0.000369135 14 1 0.000122036 0.000477164 0.000368979 15 1 0.000032258 -0.000068692 0.000597534 16 1 0.000032366 0.000068408 0.000597967 17 16 -0.002376672 -0.000000610 -0.002478592 18 8 -0.000029915 0.000008066 -0.005011302 19 8 -0.001472724 -0.000001876 -0.001145624 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011302 RMS 0.001397847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006475722 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34723 # 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 0.685593 -0.713010 -0.503566 2 6 0 0.685658 0.713106 -0.503431 3 6 0 1.820304 1.415121 -0.113645 4 6 0 2.935397 0.697540 0.347236 5 6 0 2.935303 -0.697871 0.347162 6 6 0 1.820128 -1.415236 -0.113843 7 6 0 -0.682950 -1.295272 -0.664464 8 6 0 -0.682856 1.295513 -0.664159 9 1 0 1.829041 2.503051 -0.114766 10 1 0 3.801955 1.240590 0.723252 11 1 0 3.801776 -1.241083 0.723140 12 1 0 1.828712 -2.503168 -0.115119 13 1 0 -0.969747 -1.442773 -1.721341 14 1 0 -0.969650 1.443326 -1.720990 15 1 0 -0.789015 2.293886 -0.207900 16 1 0 -0.789208 -2.293765 -0.208491 17 16 0 -1.631301 0.000050 0.142242 18 8 0 -3.010320 0.000021 -0.277442 19 8 0 -1.356524 -0.000042 1.561577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426116 0.000000 3 C 2.443062 1.390029 0.000000 4 C 2.788392 2.405245 1.403839 0.000000 5 C 2.405236 2.788417 2.433167 1.395411 0.000000 6 C 1.390027 2.443081 2.830357 2.433155 1.403836 7 C 1.495937 2.435693 3.730404 4.252913 3.804213 8 C 2.435695 1.495948 2.565771 3.804240 4.252931 9 H 3.435359 2.159234 1.087966 2.167335 3.418054 10 H 3.877286 3.390325 2.158193 1.089594 2.156423 11 H 3.390319 3.877309 3.417874 2.156427 1.089593 12 H 2.159230 3.435371 3.918298 3.418048 2.167336 13 H 2.180753 2.978504 4.305419 4.910204 4.481407 14 H 2.978546 2.180760 3.219969 4.481422 4.910258 15 H 3.362040 2.181941 2.754934 4.089956 4.809288 16 H 2.181947 3.362066 4.535899 4.809305 4.089940 17 S 2.508689 2.508713 3.739183 4.624202 4.624171 18 O 3.770851 3.770916 5.036295 6.018995 6.018938 19 O 2.990549 2.990543 3.860220 4.514624 4.514593 6 7 8 9 10 6 C 0.000000 7 C 2.565731 0.000000 8 C 3.730407 2.590785 0.000000 9 H 3.918298 4.586887 2.840705 0.000000 10 H 3.417862 5.335797 4.694833 2.487664 0.000000 11 H 2.158194 4.694800 5.335807 4.314199 2.481673 12 H 1.087966 2.840640 4.586872 5.006219 4.314195 13 H 3.219971 1.104988 2.949264 5.097434 5.995467 14 H 4.305480 2.949299 1.104985 3.396416 5.365038 15 H 4.535864 3.619635 1.102810 2.628049 4.801405 16 H 2.754887 1.102809 3.619649 5.465661 5.868440 17 S 3.739114 1.796664 1.796680 4.278439 5.603284 18 O 5.036163 2.691508 2.691642 5.450783 6.996248 19 O 3.860171 2.662063 2.661990 4.384453 5.371394 11 12 13 14 15 11 H 0.000000 12 H 2.487673 0.000000 13 H 5.365035 3.396433 0.000000 14 H 5.995526 5.097495 2.886099 0.000000 15 H 5.868408 5.465604 4.035566 1.745143 0.000000 16 H 4.801375 2.627940 1.745135 4.035598 4.587651 17 S 5.603230 4.278320 2.447925 2.447951 2.468549 18 O 6.996152 5.450552 2.886249 2.886398 3.193877 19 O 5.371333 4.384367 3.606746 3.606692 2.952156 16 17 18 19 16 H 0.000000 17 S 2.468546 0.000000 18 O 3.193672 1.441467 0.000000 19 O 2.952313 1.445688 2.473263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992036 0.7485198 0.6737966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9290777078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000377 0.000000 0.000411 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849559821428E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272306 -0.000042546 0.002649099 2 6 -0.000272886 0.000039557 0.002648682 3 6 0.000469894 -0.000033228 0.000315034 4 6 0.001743597 -0.000003969 -0.002814560 5 6 0.001745322 0.000006427 -0.002815862 6 6 0.000472824 0.000033070 0.000313728 7 6 0.000067362 -0.001008007 0.002977984 8 6 0.000067406 0.001004396 0.002975911 9 1 0.000034530 -0.000002914 0.000038370 10 1 0.000216667 -0.000008866 -0.000457571 11 1 0.000216935 0.000009247 -0.000457821 12 1 0.000035023 0.000002901 0.000038180 13 1 0.000112146 -0.000372267 0.000317530 14 1 0.000112154 0.000371721 0.000317330 15 1 0.000029691 -0.000061762 0.000493315 16 1 0.000029770 0.000061567 0.000493755 17 16 -0.002393166 -0.000000315 -0.001771118 18 8 -0.000032767 0.000006931 -0.004637117 19 8 -0.002382197 -0.000001943 -0.000624869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637117 RMS 0.001287435 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005940443 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.59117 # 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 0.684798 -0.713090 -0.493809 2 6 0 0.684861 0.713175 -0.493677 3 6 0 1.822272 1.415068 -0.112541 4 6 0 2.942244 0.697466 0.336520 5 6 0 2.942156 -0.697788 0.336442 6 6 0 1.822106 -1.415184 -0.112743 7 6 0 -0.682488 -1.298565 -0.653439 8 6 0 -0.682393 1.298793 -0.653143 9 1 0 1.830764 2.503015 -0.112965 10 1 0 3.812837 1.240584 0.702987 11 1 0 3.812670 -1.241062 0.702864 12 1 0 1.830455 -2.503132 -0.113326 13 1 0 -0.965210 -1.458334 -1.709506 14 1 0 -0.965111 1.458863 -1.709161 15 1 0 -0.787728 2.292701 -0.186226 16 1 0 -0.787918 -2.292590 -0.186796 17 16 0 -1.634753 0.000049 0.140091 18 8 0 -3.010435 0.000039 -0.290556 19 8 0 -1.364574 -0.000048 1.560350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426264 0.000000 3 C 2.443004 1.389828 0.000000 4 C 2.788400 2.405254 1.403904 0.000000 5 C 2.405247 2.788421 2.433082 1.395254 0.000000 6 C 1.389826 2.443020 2.830252 2.433071 1.403901 7 C 1.495906 2.437676 3.732318 4.254743 3.805107 8 C 2.437678 1.495915 2.564979 3.805130 4.254758 9 H 3.435347 2.159065 1.087980 2.167356 3.417938 10 H 3.877343 3.390339 2.158212 1.089591 2.156322 11 H 3.390334 3.877363 3.417835 2.156326 1.089590 12 H 2.159062 3.435358 3.918209 3.417932 2.167357 13 H 2.180788 2.986039 4.310080 4.909367 4.475694 14 H 2.986077 2.180794 3.212572 4.475707 4.909416 15 H 3.361208 2.181272 2.754590 4.090321 4.809183 16 H 2.181277 3.361231 4.534902 4.809199 4.090308 17 S 2.508130 2.508150 3.743944 4.633990 4.633964 18 O 3.768901 3.768956 5.038755 6.026110 6.026062 19 O 2.987963 2.987959 3.867442 4.531331 4.531304 6 7 8 9 10 6 C 0.000000 7 C 2.564945 0.000000 8 C 3.732321 2.597358 0.000000 9 H 3.918208 4.589178 2.838644 0.000000 10 H 3.417825 5.338081 4.695697 2.487594 0.000000 11 H 2.158212 4.695669 5.338091 4.314121 2.481646 12 H 1.087980 2.838589 4.589166 5.006147 4.314118 13 H 3.212575 1.104868 2.966082 5.104772 5.994498 14 H 4.310136 2.966114 1.104865 3.384525 5.356761 15 H 4.534870 3.623058 1.103158 2.627946 4.802379 16 H 2.754551 1.103158 3.623072 5.464501 5.868729 17 S 3.743886 1.795243 1.795256 4.282368 5.615337 18 O 5.038643 2.690240 2.690355 5.452855 7.005934 19 O 3.867400 2.655607 2.655543 4.390386 5.392571 11 12 13 14 15 11 H 0.000000 12 H 2.487602 0.000000 13 H 5.356759 3.384543 0.000000 14 H 5.994552 5.104829 2.917197 0.000000 15 H 5.868699 5.464450 4.052425 1.745303 0.000000 16 H 4.802355 2.627852 1.745296 4.052455 4.585290 17 S 5.615290 4.282266 2.448710 2.448733 2.465803 18 O 7.005853 5.452659 2.884999 2.885127 3.194934 19 O 5.392519 4.390311 3.602506 3.602457 2.939384 16 17 18 19 16 H 0.000000 17 S 2.465802 0.000000 18 O 3.194760 1.441513 0.000000 19 O 2.939524 1.445729 2.476835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060515 0.7473091 0.6717775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8839628026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856300503360E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109305 -0.000031284 0.002379605 2 6 -0.000109746 0.000028721 0.002379199 3 6 0.000561761 -0.000045847 0.000264238 4 6 0.001735439 0.000000141 -0.002692162 5 6 0.001736898 0.000002003 -0.002693372 6 6 0.000564204 0.000045730 0.000263104 7 6 0.000141045 -0.000751503 0.002654992 8 6 0.000141147 0.000748424 0.002652965 9 1 0.000040994 -0.000004039 0.000038508 10 1 0.000206666 -0.000008431 -0.000434883 11 1 0.000206889 0.000008765 -0.000435118 12 1 0.000041405 0.000004027 0.000038347 13 1 0.000103259 -0.000292929 0.000275338 14 1 0.000103273 0.000292435 0.000275123 15 1 0.000027692 -0.000053677 0.000415331 16 1 0.000027752 0.000053540 0.000415754 17 16 -0.002344206 -0.000000133 -0.001232969 18 8 0.000001705 0.000005914 -0.004326103 19 8 -0.003076872 -0.000001857 -0.000237898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326103 RMS 0.001216338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005230642 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.83520 # 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 0.684520 -0.713137 -0.484425 2 6 0 0.684581 0.713213 -0.484294 3 6 0 1.824678 1.414977 -0.111599 4 6 0 2.949423 0.697403 0.325625 5 6 0 2.949341 -0.697716 0.325541 6 6 0 1.824521 -1.415094 -0.111806 7 6 0 -0.681744 -1.301191 -0.642899 8 6 0 -0.681649 1.301408 -0.642611 9 1 0 1.832883 2.502941 -0.111177 10 1 0 3.823916 1.240602 0.682544 11 1 0 3.823761 -1.241066 0.682410 12 1 0 1.832593 -2.503059 -0.111545 13 1 0 -0.960665 -1.471498 -1.698271 14 1 0 -0.960564 1.472003 -1.697934 15 1 0 -0.786415 2.291403 -0.166662 16 1 0 -0.786603 -2.291301 -0.167211 17 16 0 -1.638313 0.000049 0.138522 18 8 0 -3.010428 0.000056 -0.303630 19 8 0 -1.374959 -0.000054 1.560085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426351 0.000000 3 C 2.442915 1.389674 0.000000 4 C 2.788475 2.405354 1.403970 0.000000 5 C 2.405348 2.788493 2.432989 1.395119 0.000000 6 C 1.389672 2.442929 2.830071 2.432980 1.403967 7 C 1.495860 2.439226 3.733899 4.256500 3.806158 8 C 2.439228 1.495868 2.564477 3.806177 4.256513 9 H 3.435290 2.158921 1.087995 2.167355 3.417808 10 H 3.877464 3.390439 2.158246 1.089585 2.156249 11 H 3.390435 3.877481 3.417800 2.156252 1.089585 12 H 2.158919 3.435299 3.918044 3.417804 2.167356 13 H 2.180634 2.992246 4.313629 4.908062 4.470201 14 H 2.992281 2.180640 3.205820 4.470213 4.908105 15 H 3.360340 2.180689 2.754807 4.091415 4.809675 16 H 2.180694 3.360361 4.534135 4.809691 4.091405 17 S 2.508436 2.508453 3.749251 4.644204 4.644182 18 O 3.767489 3.767536 5.041540 6.033414 6.033373 19 O 2.988304 2.988300 3.877437 4.550892 4.550868 6 7 8 9 10 6 C 0.000000 7 C 2.564449 0.000000 8 C 3.733902 2.602599 0.000000 9 H 3.918044 4.591024 2.837071 0.000000 10 H 3.417791 5.340270 4.696791 2.487510 0.000000 11 H 2.158246 4.696769 5.340278 4.314044 2.481669 12 H 1.087995 2.837026 4.591014 5.006000 4.314041 13 H 3.205824 1.104812 2.980146 5.110669 5.992994 14 H 4.313679 2.980175 1.104810 3.374015 5.348970 15 H 4.534106 3.625533 1.103446 2.628412 4.804216 16 H 2.754773 1.103445 3.625545 5.463479 5.869694 17 S 3.749202 1.794121 1.794131 4.286726 5.627689 18 O 5.041446 2.689074 2.689170 5.455193 7.015680 19 O 3.877400 2.650782 2.650726 4.398676 5.416420 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 5.348969 3.374034 0.000000 14 H 5.993042 5.110722 2.943501 0.000000 15 H 5.869667 5.463433 4.066400 1.745434 0.000000 16 H 4.804196 2.628332 1.745428 4.066427 4.582703 17 S 5.627649 4.286639 2.449176 2.449196 2.463568 18 O 7.015611 5.455029 2.883058 2.883167 3.196132 19 O 5.416375 4.398610 3.599121 3.599078 2.928961 16 17 18 19 16 H 0.000000 17 S 2.463568 0.000000 18 O 3.195986 1.441596 0.000000 19 O 2.929083 1.445752 2.479555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123953 0.7457582 0.6696395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8160421539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862644764021E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006997 -0.000022381 0.002170531 2 6 0.000006649 0.000020197 0.002170156 3 6 0.000624937 -0.000051185 0.000205035 4 6 0.001699095 0.000003137 -0.002577614 5 6 0.001700316 -0.000001284 -0.002578705 6 6 0.000626963 0.000051094 0.000204053 7 6 0.000193457 -0.000566849 0.002417638 8 6 0.000193574 0.000564224 0.002415750 9 1 0.000046424 -0.000004547 0.000033975 10 1 0.000196182 -0.000007954 -0.000413151 11 1 0.000196366 0.000008243 -0.000413364 12 1 0.000046767 0.000004536 0.000033835 13 1 0.000095502 -0.000235655 0.000243349 14 1 0.000095518 0.000235212 0.000243138 15 1 0.000026595 -0.000046654 0.000358892 16 1 0.000026645 0.000046554 0.000359284 17 16 -0.002265507 -0.000000031 -0.000831047 18 8 0.000054962 0.000005022 -0.004077234 19 8 -0.003571444 -0.000001679 0.000035479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077234 RMS 0.001169079 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004589003 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07932 # 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 0.684647 -0.713158 -0.475405 2 6 0 0.684707 0.713226 -0.475276 3 6 0 1.827418 1.414866 -0.110871 4 6 0 2.956741 0.697350 0.314695 5 6 0 2.956664 -0.697656 0.314607 6 6 0 1.827269 -1.414983 -0.111082 7 6 0 -0.680781 -1.303292 -0.632761 8 6 0 -0.680686 1.303499 -0.632480 9 1 0 1.835345 2.502847 -0.109600 10 1 0 3.834955 1.240635 0.662205 11 1 0 3.834809 -1.241087 0.662062 12 1 0 1.835072 -2.502964 -0.109975 13 1 0 -0.956179 -1.482754 -1.687538 14 1 0 -0.956077 1.483238 -1.687209 15 1 0 -0.785063 2.290042 -0.148786 16 1 0 -0.785248 -2.289947 -0.149314 17 16 0 -1.641898 0.000049 0.137432 18 8 0 -3.010242 0.000071 -0.316600 19 8 0 -1.387154 -0.000059 1.560566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426384 0.000000 3 C 2.442806 1.389560 0.000000 4 C 2.788585 2.405503 1.404033 0.000000 5 C 2.405498 2.788600 2.432896 1.395006 0.000000 6 C 1.389559 2.442817 2.829850 2.432888 1.404031 7 C 1.495799 2.440431 3.735213 4.258147 3.807271 8 C 2.440433 1.495805 2.564188 3.807287 4.258158 9 H 3.435201 2.158803 1.088010 2.167342 3.417678 10 H 3.877616 3.390587 2.158288 1.089578 2.156199 11 H 3.390584 3.877630 3.417767 2.156201 1.089578 12 H 2.158801 3.435209 3.917838 3.417675 2.167343 13 H 2.180333 2.997401 4.316306 4.906398 4.464897 14 H 2.997433 2.180338 3.199588 4.464907 4.906436 15 H 3.359456 2.180177 2.755435 4.092992 4.810571 16 H 2.180182 3.359474 4.533558 4.810586 4.092985 17 S 2.509391 2.509406 3.754931 4.654582 4.654563 18 O 3.766447 3.766486 5.044494 6.040664 6.040631 19 O 2.990995 2.990993 3.889625 4.572527 4.572506 6 7 8 9 10 6 C 0.000000 7 C 2.564165 0.000000 8 C 3.735216 2.606791 0.000000 9 H 3.917838 4.592525 2.835886 0.000000 10 H 3.417760 5.342319 4.697996 2.487428 0.000000 11 H 2.158288 4.697978 5.342326 4.313972 2.481722 12 H 1.088010 2.835848 4.592517 5.005811 4.313969 13 H 3.199592 1.104810 2.992031 5.115419 5.991085 14 H 4.316350 2.992056 1.104807 3.364594 5.341591 15 H 4.533532 3.627280 1.103687 2.629327 4.806612 16 H 2.755408 1.103686 3.627291 5.462597 5.871103 17 S 3.754889 1.793221 1.793230 4.291414 5.640066 18 O 5.044416 2.687955 2.688036 5.457697 7.025224 19 O 3.889593 2.647275 2.647228 4.408911 5.442131 11 12 13 14 15 11 H 0.000000 12 H 2.487434 0.000000 13 H 5.341591 3.364612 0.000000 14 H 5.991128 5.115466 2.965992 0.000000 15 H 5.871079 5.462557 4.078116 1.745545 0.000000 16 H 4.806597 2.629259 1.745540 4.078141 4.579990 17 S 5.640033 4.291341 2.449374 2.449390 2.461738 18 O 7.025168 5.457559 2.880524 2.880616 3.197429 19 O 5.442092 4.408853 3.596430 3.596393 2.920439 16 17 18 19 16 H 0.000000 17 S 2.461739 0.000000 18 O 3.197306 1.441704 0.000000 19 O 2.920543 1.445755 2.481566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182515 0.7439714 0.6674404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7315943703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868706509518E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087924 -0.000015466 0.002005136 2 6 0.000087643 0.000013613 0.002004803 3 6 0.000664545 -0.000052832 0.000146012 4 6 0.001645670 0.000005275 -0.002471576 5 6 0.001646685 -0.000003684 -0.002472534 6 6 0.000666221 0.000052759 0.000145160 7 6 0.000229076 -0.000437883 0.002245952 8 6 0.000229190 0.000435637 0.002244245 9 1 0.000050477 -0.000004691 0.000027463 10 1 0.000185751 -0.000007437 -0.000392833 11 1 0.000185902 0.000007687 -0.000393022 12 1 0.000050761 0.000004681 0.000027343 13 1 0.000088747 -0.000195477 0.000220423 14 1 0.000088765 0.000195087 0.000220229 15 1 0.000026264 -0.000041501 0.000318930 16 1 0.000026307 0.000041424 0.000319284 17 16 -0.002175521 0.000000018 -0.000535082 18 8 0.000116235 0.000004244 -0.003879558 19 8 -0.003900640 -0.000001454 0.000219623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003900640 RMS 0.001134218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004121226 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32350 # 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 0.685080 -0.713157 -0.466716 2 6 0 0.685138 0.713217 -0.466588 3 6 0 1.830399 1.414744 -0.110368 4 6 0 2.964069 0.697307 0.303812 5 6 0 2.963995 -0.697607 0.303720 6 6 0 1.830257 -1.414862 -0.110582 7 6 0 -0.679656 -1.305006 -0.622914 8 6 0 -0.679560 1.305204 -0.622641 9 1 0 1.838083 2.502739 -0.108327 10 1 0 3.845809 1.240676 0.642116 11 1 0 3.845672 -1.241116 0.641963 12 1 0 1.837824 -2.502857 -0.108708 13 1 0 -0.951794 -1.492608 -1.677161 14 1 0 -0.951691 1.493073 -1.676840 15 1 0 -0.783655 2.288640 -0.132138 16 1 0 -0.783838 -2.288551 -0.132648 17 16 0 -1.645459 0.000049 0.136721 18 8 0 -3.009845 0.000085 -0.329460 19 8 0 -1.400689 -0.000063 1.561589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426374 0.000000 3 C 2.442684 1.389480 0.000000 4 C 2.788712 2.405679 1.404090 0.000000 5 C 2.405675 2.788725 2.432805 1.394914 0.000000 6 C 1.389479 2.442694 2.829606 2.432798 1.404088 7 C 1.495722 2.441378 3.736325 4.259672 3.808383 8 C 2.441379 1.495728 2.564042 3.808396 4.259681 9 H 3.435091 2.158709 1.088024 2.167322 3.417554 10 H 3.877781 3.390763 2.158335 1.089571 2.156165 11 H 3.390760 3.877793 3.417737 2.156167 1.089571 12 H 2.158707 3.435097 3.917609 3.417551 2.167323 13 H 2.179926 3.001783 4.318349 4.904484 4.459745 14 H 3.001811 2.179930 3.193742 4.459753 4.904517 15 H 3.358558 2.179718 2.756346 4.094853 4.811707 16 H 2.179722 3.358574 4.533115 4.811721 4.094848 17 S 2.510819 2.510831 3.760851 4.664958 4.664942 18 O 3.765637 3.765669 5.047497 6.047710 6.047682 19 O 2.995490 2.995488 3.903467 4.595589 4.595571 6 7 8 9 10 6 C 0.000000 7 C 2.564023 0.000000 8 C 3.736327 2.610210 0.000000 9 H 3.917609 4.593771 2.834984 0.000000 10 H 3.417731 5.344215 4.699227 2.487354 0.000000 11 H 2.158335 4.699211 5.344220 4.313908 2.481793 12 H 1.088024 2.834953 4.593765 5.005596 4.313906 13 H 3.193747 1.104848 3.002312 5.119322 5.988896 14 H 4.318388 3.002334 1.104846 3.355964 5.334535 15 H 4.533092 3.628495 1.103892 2.630573 4.809327 16 H 2.756323 1.103891 3.628504 5.461825 5.872763 17 S 3.760816 1.792482 1.792490 4.296344 5.652310 18 O 5.047432 2.686850 2.686917 5.460274 7.034417 19 O 3.903438 2.644773 2.644733 4.420666 5.469059 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 5.334535 3.355982 0.000000 14 H 5.988934 5.119364 2.985681 0.000000 15 H 5.872741 5.461790 4.088179 1.745643 0.000000 16 H 4.809315 2.630516 1.745639 4.088201 4.577192 17 S 5.652281 4.296282 2.449360 2.449374 2.460211 18 O 7.034370 5.460160 2.877500 2.877576 3.198804 19 O 5.469025 4.420615 3.594260 3.594228 2.913350 16 17 18 19 16 H 0.000000 17 S 2.460212 0.000000 18 O 3.198702 1.441830 0.000000 19 O 2.913438 1.445740 2.483032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236710 0.7420324 0.6652205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358462802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874550351003E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143108 -0.000010182 0.001870983 2 6 0.000142881 0.000008607 0.001870700 3 6 0.000685865 -0.000052836 0.000091853 4 6 0.001582701 0.000006827 -0.002373925 5 6 0.001583539 -0.000005464 -0.002374757 6 6 0.000687252 0.000052775 0.000091119 7 6 0.000252090 -0.000349551 0.002121735 8 6 0.000252189 0.000347626 0.002120227 9 1 0.000053168 -0.000004659 0.000020568 10 1 0.000175576 -0.000006929 -0.000374141 11 1 0.000175701 0.000007144 -0.000374304 12 1 0.000053403 0.000004652 0.000020465 13 1 0.000082800 -0.000167820 0.000204532 14 1 0.000082817 0.000167481 0.000204360 15 1 0.000026442 -0.000038104 0.000290961 16 1 0.000026479 0.000038041 0.000291273 17 16 -0.002082794 0.000000042 -0.000319210 18 8 0.000179793 0.000003574 -0.003719809 19 8 -0.004103012 -0.000001222 0.000337372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103012 RMS 0.001104970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003818037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.56773 # 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 0.685736 -0.713138 -0.458312 2 6 0 0.685794 0.713191 -0.458185 3 6 0 1.833547 1.414616 -0.110082 4 6 0 2.971327 0.697273 0.293010 5 6 0 2.971257 -0.697566 0.292914 6 6 0 1.833411 -1.414734 -0.110300 7 6 0 -0.678411 -1.306448 -0.613252 8 6 0 -0.678314 1.306637 -0.612985 9 1 0 1.841030 2.502624 -0.107383 10 1 0 3.856405 1.240722 0.622325 11 1 0 3.856276 -1.241152 0.622165 12 1 0 1.840783 -2.502742 -0.107770 13 1 0 -0.947530 -1.501492 -1.666995 14 1 0 -0.947426 1.501939 -1.666681 15 1 0 -0.782179 2.287200 -0.116313 16 1 0 -0.782361 -2.287116 -0.116807 17 16 0 -1.648973 0.000050 0.136300 18 8 0 -3.009220 0.000096 -0.342234 19 8 0 -1.415196 -0.000067 1.562985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426329 0.000000 3 C 2.442554 1.389427 0.000000 4 C 2.788847 2.405869 1.404140 0.000000 5 C 2.405865 2.788858 2.432716 1.394839 0.000000 6 C 1.389426 2.442563 2.829350 2.432711 1.404138 7 C 1.495634 2.442139 3.737285 4.261079 3.809455 8 C 2.442141 1.495638 2.563985 3.809466 4.261086 9 H 3.434964 2.158634 1.088037 2.167297 3.417436 10 H 3.877949 3.390953 2.158383 1.089564 2.156145 11 H 3.390951 3.877959 3.417708 2.156147 1.089564 12 H 2.158633 3.434970 3.917366 3.417433 2.167298 13 H 2.179444 3.005627 4.319960 4.902410 4.454709 14 H 3.005651 2.179448 3.188171 4.454716 4.902439 15 H 3.357643 2.179295 2.757438 4.096855 4.812960 16 H 2.179298 3.357657 4.532752 4.812972 4.096851 17 S 2.512582 2.512593 3.766915 4.675238 4.675224 18 O 3.764954 3.764981 5.050461 6.054464 6.054441 19 O 3.001337 3.001337 3.918522 4.619600 4.619584 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.737287 2.613085 0.000000 9 H 3.917366 4.594836 2.834275 0.000000 10 H 3.417703 5.345960 4.700428 2.487289 0.000000 11 H 2.158383 4.700415 5.345964 4.313852 2.481875 12 H 1.088037 2.834249 4.594830 5.005366 4.313850 13 H 3.188175 1.104917 3.011478 5.122636 5.986528 14 H 4.319994 3.011497 1.104915 3.347875 5.327717 15 H 4.532732 3.629328 1.104072 2.632055 4.812189 16 H 2.757418 1.104071 3.629336 5.461124 5.874531 17 S 3.766885 1.791858 1.791865 4.301440 5.664334 18 O 5.050407 2.685736 2.685792 5.462850 7.043177 19 O 3.918496 2.643008 2.642975 4.433576 5.496742 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 5.327718 3.347891 0.000000 14 H 5.986561 5.122673 3.003431 0.000000 15 H 5.874511 5.461094 4.097089 1.745732 0.000000 16 H 4.812179 2.632007 1.745729 4.097108 4.574316 17 S 5.664311 4.301388 2.449188 2.449200 2.458903 18 O 7.043138 5.462756 2.874078 2.874141 3.200250 19 O 5.496712 4.433532 3.592458 3.592432 2.907292 16 17 18 19 16 H 0.000000 17 S 2.458904 0.000000 18 O 3.200166 1.441966 0.000000 19 O 2.907366 1.445711 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287147 0.7400030 0.6630053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5327538020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880211245618E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179979 -0.000006203 0.001759333 2 6 0.000179791 0.000004862 0.001759094 3 6 0.000693473 -0.000052191 0.000044530 4 6 0.001515027 0.000007955 -0.002284036 5 6 0.001515715 -0.000006789 -0.002284748 6 6 0.000694616 0.000052138 0.000043896 7 6 0.000265991 -0.000289744 0.002030406 8 6 0.000266076 0.000288093 0.002029102 9 1 0.000054679 -0.000004556 0.000014119 10 1 0.000165736 -0.000006469 -0.000357075 11 1 0.000165838 0.000006653 -0.000357215 12 1 0.000054872 0.000004551 0.000014028 13 1 0.000077503 -0.000149007 0.000193669 14 1 0.000077519 0.000148712 0.000193519 15 1 0.000026889 -0.000036046 0.000271415 16 1 0.000026920 0.000035993 0.000271687 17 16 -0.001990929 0.000000051 -0.000162647 18 8 0.000242635 0.000002997 -0.003586384 19 8 -0.004212330 -0.000000999 0.000407306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212330 RMS 0.001077892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003633256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.81198 # 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 0.686556 -0.713105 -0.450147 2 6 0 0.686614 0.713152 -0.450021 3 6 0 1.836805 1.414484 -0.109994 4 6 0 2.978471 0.697245 0.282296 5 6 0 2.978405 -0.697534 0.282197 6 6 0 1.836675 -1.414601 -0.110214 7 6 0 -0.677080 -1.307704 -0.603687 8 6 0 -0.676983 1.307886 -0.603426 9 1 0 1.844128 2.502503 -0.106756 10 1 0 3.866712 1.240771 0.602836 11 1 0 3.866588 -1.241192 0.602668 12 1 0 1.843891 -2.502622 -0.107147 13 1 0 -0.943396 -1.509740 -1.656918 14 1 0 -0.943290 1.510171 -1.656610 15 1 0 -0.780628 2.285717 -0.100995 16 1 0 -0.780809 -2.285638 -0.101473 17 16 0 -1.652428 0.000050 0.136102 18 8 0 -3.008360 0.000106 -0.354948 19 8 0 -1.430401 -0.000070 1.564624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426257 0.000000 3 C 2.442419 1.389398 0.000000 4 C 2.788985 2.406066 1.404181 0.000000 5 C 2.406063 2.788994 2.432628 1.394779 0.000000 6 C 1.389397 2.442426 2.829085 2.432624 1.404180 7 C 1.495536 2.442772 3.738136 4.262376 3.810468 8 C 2.442773 1.495539 2.563976 3.810477 4.262382 9 H 3.434826 2.158576 1.088049 2.167268 3.417324 10 H 3.878117 3.391152 2.158430 1.089558 2.156136 11 H 3.391150 3.878125 3.417678 2.156138 1.089558 12 H 2.158575 3.434830 3.917114 3.417322 2.167269 13 H 2.178914 3.009116 4.321294 4.900243 4.449760 14 H 3.009138 2.178918 3.182783 4.449766 4.900268 15 H 3.356706 2.178894 2.758639 4.098901 4.814245 16 H 2.178897 3.356718 4.532425 4.814256 4.098898 17 S 2.514582 2.514591 3.773054 4.685369 4.685357 18 O 3.764324 3.764346 5.053325 6.060877 6.060858 19 O 3.008194 3.008194 3.934456 4.644219 4.644205 6 7 8 9 10 6 C 0.000000 7 C 2.563963 0.000000 8 C 3.738138 2.615590 0.000000 9 H 3.917113 4.595771 2.833690 0.000000 10 H 3.417674 5.347566 4.701567 2.487234 0.000000 11 H 2.158430 4.701557 5.347570 4.313801 2.481963 12 H 1.088049 2.833669 4.595767 5.005126 4.313800 13 H 3.182787 1.105006 3.019907 5.125563 5.984056 14 H 4.321324 3.019923 1.105005 3.340131 5.321070 15 H 4.532407 3.629890 1.104234 2.633700 4.815086 16 H 2.758623 1.104234 3.629897 5.460459 5.876313 17 S 3.773028 1.791315 1.791320 4.306641 5.676101 18 O 5.053281 2.684605 2.684650 5.465367 7.051468 19 O 3.934433 2.641774 2.641747 4.447351 5.524864 11 12 13 14 15 11 H 0.000000 12 H 2.487237 0.000000 13 H 5.321071 3.340146 0.000000 14 H 5.984084 5.125595 3.019911 0.000000 15 H 5.876296 5.460434 4.105227 1.745815 0.000000 16 H 4.815078 2.633660 1.745813 4.105243 4.571355 17 S 5.676082 4.306597 2.448900 2.448910 2.457748 18 O 7.051437 5.465290 2.870338 2.870390 3.201765 19 O 5.524838 4.447311 3.590907 3.590885 2.901950 16 17 18 19 16 H 0.000000 17 S 2.457749 0.000000 18 O 3.201696 1.442110 0.000000 19 O 2.902011 1.445673 2.484897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334387 0.7379263 0.6608107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4251693649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885707977700E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203981 -0.000003226 0.001664163 2 6 0.000203825 0.000002082 0.001663966 3 6 0.000691094 -0.000051327 0.000004471 4 6 0.001445610 0.000008836 -0.002201007 5 6 0.001446176 -0.000007837 -0.002201616 6 6 0.000692033 0.000051278 0.000003923 7 6 0.000273402 -0.000249519 0.001961149 8 6 0.000273474 0.000248098 0.001960033 9 1 0.000055232 -0.000004441 0.000008447 10 1 0.000156283 -0.000006067 -0.000341534 11 1 0.000156365 0.000006225 -0.000341652 12 1 0.000055392 0.000004436 0.000008370 13 1 0.000072725 -0.000136251 0.000186231 14 1 0.000072742 0.000135996 0.000186103 15 1 0.000027446 -0.000034942 0.000257611 16 1 0.000027473 0.000034895 0.000257844 17 16 -0.001901425 0.000000053 -0.000049533 18 8 0.000303278 0.000002504 -0.003470411 19 8 -0.004255107 -0.000000796 0.000443440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255107 RMS 0.001051447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003531062 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.05625 # 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 0.687495 -0.713061 -0.442183 2 6 0 0.687552 0.713103 -0.442058 3 6 0 1.840132 1.414349 -0.110081 4 6 0 2.985478 0.697224 0.271666 5 6 0 2.985414 -0.697508 0.271565 6 6 0 1.840006 -1.414466 -0.110303 7 6 0 -0.675687 -1.308838 -0.594153 8 6 0 -0.675590 1.309013 -0.593898 9 1 0 1.847331 2.502379 -0.106415 10 1 0 3.876718 1.240821 0.583623 11 1 0 3.876600 -1.241234 0.583450 12 1 0 1.847102 -2.502498 -0.106810 13 1 0 -0.939389 -1.517598 -1.646840 14 1 0 -0.939282 1.518015 -1.646538 15 1 0 -0.779001 2.284184 -0.085947 16 1 0 -0.779180 -2.284109 -0.086412 17 16 0 -1.655817 0.000050 0.136070 18 8 0 -3.007261 0.000114 -0.367626 19 8 0 -1.446110 -0.000073 1.566409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426163 0.000000 3 C 2.442281 1.389387 0.000000 4 C 2.789124 2.406267 1.404214 0.000000 5 C 2.406265 2.789131 2.432542 1.394732 0.000000 6 C 1.389387 2.442286 2.828815 2.432539 1.404213 7 C 1.495430 2.443317 3.738906 4.263574 3.811411 8 C 2.443318 1.495433 2.563988 3.811418 4.263579 9 H 3.434678 2.158531 1.088061 2.167236 3.417218 10 H 3.878283 3.391356 2.158476 1.089552 2.156136 11 H 3.391354 3.878290 3.417646 2.156137 1.089552 12 H 2.158530 3.434682 3.916855 3.417216 2.167236 13 H 2.178355 3.012385 4.322462 4.898029 4.444874 14 H 3.012403 2.178358 3.177513 4.444879 4.898051 15 H 3.355740 2.178506 2.759901 4.100931 4.815508 16 H 2.178509 3.355751 4.532101 4.815518 4.100929 17 S 2.516746 2.516754 3.779218 4.695323 4.695313 18 O 3.763695 3.763713 5.056047 6.066925 6.066910 19 O 3.015802 3.015803 3.951024 4.669214 4.669201 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.738907 2.617851 0.000000 9 H 3.916854 4.596617 2.833177 0.000000 10 H 3.417643 5.349048 4.702629 2.487186 0.000000 11 H 2.158476 4.702620 5.349051 4.313756 2.482055 12 H 1.088061 2.833160 4.596613 5.004878 4.313755 13 H 3.177518 1.105110 3.027872 5.128249 5.981533 14 H 4.322488 3.027886 1.105109 3.332591 5.314538 15 H 4.532086 3.630256 1.104385 2.635459 4.817951 16 H 2.759888 1.104385 3.630262 5.459801 5.878049 17 S 3.779197 1.790829 1.790833 4.311901 5.687597 18 O 5.056011 2.683451 2.683487 5.467780 7.059277 19 O 3.951004 2.640918 2.640896 4.461766 5.553214 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 5.314539 3.332605 0.000000 14 H 5.981557 5.128277 3.035613 0.000000 15 H 5.878034 5.459779 4.112865 1.745895 0.000000 16 H 4.817944 2.635425 1.745893 4.112879 4.568293 17 S 5.687580 4.311865 2.448529 2.448537 2.456699 18 O 7.059252 5.467718 2.866345 2.866387 3.203352 19 O 5.553191 4.461731 3.589515 3.589498 2.897093 16 17 18 19 16 H 0.000000 17 S 2.456699 0.000000 18 O 3.203296 1.442259 0.000000 19 O 2.897143 1.445630 2.485495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378902 0.7358319 0.6586465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3151055496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891050986846E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218974 -0.000001036 0.001581310 2 6 0.000218845 0.000000055 0.001581150 3 6 0.000681539 -0.000050403 -0.000028734 4 6 0.001376320 0.000009523 -0.002123910 5 6 0.001376783 -0.000008665 -0.002124427 6 6 0.000682309 0.000050359 -0.000029207 7 6 0.000276272 -0.000222453 0.001906270 8 6 0.000276333 0.000221227 0.001905327 9 1 0.000055044 -0.000004328 0.000003655 10 1 0.000147233 -0.000005728 -0.000327337 11 1 0.000147301 0.000005865 -0.000327438 12 1 0.000055175 0.000004324 0.000003587 13 1 0.000068398 -0.000127565 0.000181051 14 1 0.000068413 0.000127347 0.000180943 15 1 0.000027996 -0.000034485 0.000247620 16 1 0.000028019 0.000034442 0.000247818 17 16 -0.001814794 0.000000053 0.000032000 18 8 0.000360849 0.000002085 -0.003365666 19 8 -0.004251009 -0.000000618 0.000455989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251009 RMS 0.001025055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.30053 # 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 0.688520 -0.713007 -0.434386 2 6 0 0.688576 0.713045 -0.434262 3 6 0 1.843496 1.414211 -0.110320 4 6 0 2.992335 0.697208 0.261111 5 6 0 2.992273 -0.697487 0.261007 6 6 0 1.843373 -1.414329 -0.110545 7 6 0 -0.674249 -1.309893 -0.584605 8 6 0 -0.674152 1.310063 -0.584354 9 1 0 1.850599 2.502252 -0.106327 10 1 0 3.886427 1.240872 0.564656 11 1 0 3.886314 -1.241278 0.564477 12 1 0 1.850378 -2.502372 -0.106726 13 1 0 -0.935507 -1.525238 -1.636695 14 1 0 -0.935398 1.525643 -1.636397 15 1 0 -0.777297 2.282594 -0.071006 16 1 0 -0.777475 -2.282523 -0.071460 17 16 0 -1.659139 0.000050 0.136167 18 8 0 -3.005923 0.000122 -0.380284 19 8 0 -1.462183 -0.000075 1.568270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442140 1.389393 0.000000 4 C 2.789262 2.406470 1.404238 0.000000 5 C 2.406468 2.789268 2.432456 1.394695 0.000000 6 C 1.389392 2.442144 2.828540 2.432453 1.404238 7 C 1.495319 2.443803 3.739616 4.264683 3.812280 8 C 2.443804 1.495321 2.564001 3.812286 4.264687 9 H 3.434523 2.158496 1.088072 2.167200 3.417117 10 H 3.878446 3.391562 2.158520 1.089547 2.156143 11 H 3.391560 3.878451 3.417613 2.156143 1.089546 12 H 2.158495 3.434526 3.916591 3.417115 2.167200 13 H 2.177780 3.015526 4.323544 4.895801 4.440033 14 H 3.015542 2.177782 3.172315 4.440037 4.895819 15 H 3.354742 2.178124 2.761193 4.102911 4.816718 16 H 2.178126 3.354751 4.531759 4.816727 4.102909 17 S 2.519024 2.519030 3.785374 4.705087 4.705079 18 O 3.763029 3.763044 5.058596 6.072596 6.072583 19 O 3.023975 3.023977 3.968045 4.694422 4.694411 6 7 8 9 10 6 C 0.000000 7 C 2.563993 0.000000 8 C 3.739617 2.619956 0.000000 9 H 3.916590 4.597398 2.832701 0.000000 10 H 3.417610 5.350418 4.703604 2.487146 0.000000 11 H 2.158520 4.703597 5.350420 4.313714 2.482149 12 H 1.088072 2.832687 4.597395 5.004624 4.313713 13 H 3.172318 1.105225 3.035566 5.130798 5.978993 14 H 4.323567 3.035578 1.105224 3.325156 5.308081 15 H 4.531745 3.630478 1.104528 2.637297 4.820744 16 H 2.761183 1.104528 3.630483 5.459127 5.879705 17 S 3.785356 1.790383 1.790386 4.317184 5.698819 18 O 5.058567 2.682273 2.682303 5.470057 7.066602 19 O 3.968026 2.640328 2.640311 4.476655 5.581650 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 5.308083 3.325169 0.000000 14 H 5.979013 5.130823 3.050881 0.000000 15 H 5.879692 5.459107 4.120194 1.745972 0.000000 16 H 4.820739 2.637269 1.745971 4.120206 4.565117 17 S 5.698805 4.317154 2.448098 2.448105 2.455723 18 O 7.066582 5.470006 2.862152 2.862186 3.205013 19 O 5.581631 4.476624 3.588218 3.588204 2.892555 16 17 18 19 16 H 0.000000 17 S 2.455724 0.000000 18 O 3.204968 1.442411 0.000000 19 O 2.892595 1.445583 2.485960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421070 0.7337401 0.6565186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2039680147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896246513290E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227679 0.000000547 0.001507855 2 6 0.000227573 -0.000001390 0.001507729 3 6 0.000666934 -0.000049475 -0.000055833 4 6 0.001308268 0.000010058 -0.002051851 5 6 0.001308646 -0.000009320 -0.002052290 6 6 0.000667563 0.000049436 -0.000056239 7 6 0.000275975 -0.000204097 0.001860481 8 6 0.000276026 0.000203036 0.001859691 9 1 0.000054301 -0.000004223 -0.000000295 10 1 0.000138597 -0.000005446 -0.000314306 11 1 0.000138652 0.000005564 -0.000314390 12 1 0.000054407 0.000004219 -0.000000354 13 1 0.000064465 -0.000121552 0.000177319 14 1 0.000064480 0.000121365 0.000177230 15 1 0.000028471 -0.000034461 0.000240088 16 1 0.000028491 0.000034423 0.000240255 17 16 -0.001731230 0.000000051 0.000090606 18 8 0.000414909 0.000001730 -0.003267941 19 8 -0.004214209 -0.000000465 0.000452246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214209 RMS 0.000998566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54480 # 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 0.689608 -0.712947 -0.426730 2 6 0 0.689664 0.712980 -0.426606 3 6 0 1.846873 1.414072 -0.110691 4 6 0 2.999035 0.697195 0.250619 5 6 0 2.998975 -0.697472 0.250513 6 6 0 1.846753 -1.414190 -0.110918 7 6 0 -0.672778 -1.310901 -0.575010 8 6 0 -0.672680 1.311065 -0.574763 9 1 0 1.853906 2.502123 -0.106456 10 1 0 3.895846 1.240922 0.545901 11 1 0 3.895736 -1.241322 0.545717 12 1 0 1.853690 -2.502243 -0.106858 13 1 0 -0.931740 -1.532780 -1.626437 14 1 0 -0.931630 1.533174 -1.626143 15 1 0 -0.775520 2.280941 -0.056060 16 1 0 -0.775697 -2.280872 -0.056504 17 16 0 -1.662393 0.000050 0.136361 18 8 0 -3.004348 0.000128 -0.392931 19 8 0 -1.478521 -0.000077 1.570155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441997 1.389412 0.000000 4 C 2.789401 2.406674 1.404255 0.000000 5 C 2.406672 2.789405 2.432370 1.394667 0.000000 6 C 1.389411 2.442001 2.828262 2.432367 1.404255 7 C 1.495203 2.444251 3.740282 4.265715 3.813076 8 C 2.444252 1.495204 2.564005 3.813080 4.265718 9 H 3.434362 2.158469 1.088083 2.167161 3.417019 10 H 3.878605 3.391769 2.158561 1.089541 2.156155 11 H 3.391768 3.878610 3.417576 2.156156 1.089541 12 H 2.158469 3.434364 3.916323 3.417018 2.167162 13 H 2.177198 3.018606 4.324594 4.893579 4.435222 14 H 3.018619 2.177200 3.167154 4.435225 4.893595 15 H 3.353708 2.177744 2.762498 4.104823 4.817856 16 H 2.177746 3.353716 4.531382 4.817864 4.104822 17 S 2.521377 2.521383 3.791495 4.714655 4.714649 18 O 3.762303 3.762315 5.060953 6.077883 6.077873 19 O 3.032576 3.032578 3.985386 4.719733 4.719723 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.740282 2.621966 0.000000 9 H 3.916323 4.598133 2.832237 0.000000 10 H 3.417574 5.351688 4.704491 2.487111 0.000000 11 H 2.158561 4.704486 5.351690 4.313674 2.482244 12 H 1.088083 2.832226 4.598130 5.004367 4.313674 13 H 3.167157 1.105346 3.043121 5.133284 5.976459 14 H 4.324613 3.043131 1.105345 3.317759 5.301671 15 H 4.531371 3.630591 1.104666 2.639194 4.823449 16 H 2.762489 1.104666 3.630595 5.458421 5.881262 17 S 3.791481 1.789966 1.789969 4.322463 5.709773 18 O 5.060929 2.681076 2.681099 5.472173 7.073447 19 O 3.985370 2.639927 2.639913 4.491893 5.610080 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301672 3.317771 0.000000 14 H 5.976477 5.133306 3.065953 0.000000 15 H 5.881251 5.458404 4.127342 1.746049 0.000000 16 H 4.823445 2.639170 1.746048 4.127352 4.561813 17 S 5.709761 4.322437 2.447627 2.447632 2.454797 18 O 7.073431 5.472132 2.857804 2.857831 3.206753 19 O 5.610063 4.491864 3.586969 3.586958 2.888222 16 17 18 19 16 H 0.000000 17 S 2.454798 0.000000 18 O 3.206716 1.442565 0.000000 19 O 2.888254 1.445536 2.486333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461187 0.7316643 0.6544305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0927342651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901298698407E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231988 0.000001678 0.001441709 2 6 0.000231901 -0.000002404 0.001441610 3 6 0.000648881 -0.000048556 -0.000077664 4 6 0.001242092 0.000010494 -0.001984046 5 6 0.001242399 -0.000009858 -0.001984416 6 6 0.000649393 0.000048520 -0.000078015 7 6 0.000273476 -0.000191407 0.001820227 8 6 0.000273520 0.000190486 0.001819573 9 1 0.000053151 -0.000004126 -0.000003490 10 1 0.000130370 -0.000005213 -0.000302264 11 1 0.000130414 0.000005316 -0.000302335 12 1 0.000053238 0.000004123 -0.000003541 13 1 0.000060881 -0.000117249 0.000174489 14 1 0.000060895 0.000117089 0.000174416 15 1 0.000028837 -0.000034726 0.000234091 16 1 0.000028855 0.000034690 0.000234231 17 16 -0.001650780 0.000000049 0.000132563 18 8 0.000465253 0.000001432 -0.003174505 19 8 -0.004154762 -0.000000336 0.000437366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154762 RMS 0.000972007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507257 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.78908 # 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 0.690742 -0.712881 -0.419192 2 6 0 0.690798 0.712910 -0.419069 3 6 0 1.850247 1.413931 -0.111175 4 6 0 3.005577 0.697187 0.240179 5 6 0 3.005518 -0.697460 0.240072 6 6 0 1.850129 -1.414050 -0.111404 7 6 0 -0.671282 -1.311880 -0.565349 8 6 0 -0.671184 1.312040 -0.565104 9 1 0 1.857227 2.501993 -0.106770 10 1 0 3.904985 1.240972 0.527327 11 1 0 3.904878 -1.241367 0.527140 12 1 0 1.857017 -2.502113 -0.107175 13 1 0 -0.928081 -1.540301 -1.616038 14 1 0 -0.927971 1.540686 -1.615747 15 1 0 -0.773676 2.279217 -0.041034 16 1 0 -0.773852 -2.279152 -0.041470 17 16 0 -1.665579 0.000050 0.136630 18 8 0 -3.002537 0.000133 -0.405573 19 8 0 -1.495055 -0.000078 1.572025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441854 1.389442 0.000000 4 C 2.789538 2.406878 1.404265 0.000000 5 C 2.406876 2.789542 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827981 2.432281 1.404265 7 C 1.495083 2.444675 3.740913 4.266676 3.813801 8 C 2.444676 1.495085 2.563991 3.813804 4.266678 9 H 3.434197 2.158449 1.088093 2.167120 3.416925 10 H 3.878762 3.391978 2.158599 1.089537 2.156172 11 H 3.391977 3.878765 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916052 3.416924 2.167120 13 H 2.176615 3.021666 4.325645 4.891377 4.430432 14 H 3.021678 2.176617 3.162008 4.430435 4.891390 15 H 3.352637 2.177363 2.763804 4.106660 4.818915 16 H 2.177365 3.352644 4.530962 4.818922 4.106660 17 S 2.523779 2.523784 3.797565 4.724026 4.724021 18 O 3.761500 3.761509 5.063102 6.082788 6.082780 19 O 3.041503 3.041506 4.002952 4.745069 4.745060 6 7 8 9 10 6 C 0.000000 7 C 2.563985 0.000000 8 C 3.740913 2.623920 0.000000 9 H 3.916052 4.598835 2.831770 0.000000 10 H 3.417536 5.352870 4.705293 2.487080 0.000000 11 H 2.158599 4.705289 5.352871 4.313636 2.482339 12 H 1.088093 2.831761 4.598833 5.004106 4.313636 13 H 3.162011 1.105472 3.050624 5.135754 5.973945 14 H 4.325662 3.050633 1.105472 3.310355 5.295286 15 H 4.530952 3.630616 1.104801 2.641136 4.826060 16 H 2.763796 1.104801 3.630620 5.457673 5.882714 17 S 3.797553 1.789570 1.789573 4.327716 5.720465 18 O 5.063083 2.679861 2.679879 5.474111 7.079819 19 O 4.002937 2.639658 2.639647 4.507383 5.638442 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295287 3.310365 0.000000 14 H 5.973961 5.135773 3.080987 0.000000 15 H 5.882703 5.457659 4.134392 1.746126 0.000000 16 H 4.826057 2.641117 1.746125 4.134400 4.558370 17 S 5.720455 4.327695 2.447127 2.447131 2.453907 18 O 7.079806 5.474078 2.853336 2.853357 3.208572 19 O 5.638427 4.507358 3.585734 3.585725 2.884013 16 17 18 19 16 H 0.000000 17 S 2.453907 0.000000 18 O 3.208543 1.442719 0.000000 19 O 2.884039 1.445489 2.486643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499486 0.7296136 0.6523842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9820820303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906210627492E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233234 0.000002446 0.001381348 2 6 0.000233162 -0.000003074 0.001381272 3 6 0.000628520 -0.000047646 -0.000095058 4 6 0.001178147 0.000010837 -0.001919807 5 6 0.001178395 -0.000010285 -0.001920119 6 6 0.000628935 0.000047613 -0.000095360 7 6 0.000269453 -0.000182336 0.001783179 8 6 0.000269490 0.000181532 0.001782642 9 1 0.000051715 -0.000004036 -0.000006038 10 1 0.000122539 -0.000005021 -0.000291060 11 1 0.000122574 0.000005110 -0.000291119 12 1 0.000051785 0.000004033 -0.000006083 13 1 0.000057603 -0.000114007 0.000172196 14 1 0.000057617 0.000113870 0.000172137 15 1 0.000029082 -0.000035178 0.000229009 16 1 0.000029097 0.000035143 0.000229126 17 16 -0.001573418 0.000000047 0.000162399 18 8 0.000511817 0.000001182 -0.003083648 19 8 -0.004079744 -0.000000229 0.000414984 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079744 RMS 0.000945458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556709 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03336 # 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 0.691911 -0.712810 -0.411755 2 6 0 0.691966 0.712837 -0.411632 3 6 0 1.853604 1.413789 -0.111758 4 6 0 3.011961 0.697182 0.229784 5 6 0 3.011904 -0.697452 0.229675 6 6 0 1.853489 -1.413908 -0.111988 7 6 0 -0.669769 -1.312845 -0.555609 8 6 0 -0.669671 1.313001 -0.555367 9 1 0 1.860545 2.501862 -0.107241 10 1 0 3.913853 1.241022 0.508908 11 1 0 3.913748 -1.241412 0.508717 12 1 0 1.860339 -2.501982 -0.107650 13 1 0 -0.924522 -1.547855 -1.605478 14 1 0 -0.924411 1.548231 -1.605190 15 1 0 -0.771769 2.277420 -0.025883 16 1 0 -0.771944 -2.277358 -0.026311 17 16 0 -1.668699 0.000050 0.136957 18 8 0 -3.000492 0.000137 -0.418211 19 8 0 -1.511732 -0.000078 1.573852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441711 1.389483 0.000000 4 C 2.789674 2.407081 1.404268 0.000000 5 C 2.407080 2.789677 2.432195 1.394634 0.000000 6 C 1.389483 2.441713 2.827698 2.432194 1.404268 7 C 1.494961 2.445084 3.741517 4.267574 3.814458 8 C 2.445085 1.494962 2.563955 3.814461 4.267576 9 H 3.434028 2.158435 1.088104 2.167075 3.416833 10 H 3.878916 3.392186 2.158634 1.089532 2.156192 11 H 3.392186 3.878919 3.417496 2.156193 1.089532 12 H 2.158435 3.434029 3.915779 3.416832 2.167075 13 H 2.176036 3.024736 4.326722 4.889201 4.425655 14 H 3.024746 2.176037 3.156863 4.425657 4.889212 15 H 3.351526 2.176980 2.765107 4.108422 4.819891 16 H 2.176982 3.351532 4.530494 4.819897 4.108422 17 S 2.526210 2.526214 3.803569 4.733201 4.733197 18 O 3.760609 3.760616 5.065034 6.087312 6.087306 19 O 3.050683 3.050686 4.020670 4.770377 4.770369 6 7 8 9 10 6 C 0.000000 7 C 2.563950 0.000000 8 C 3.741517 2.625846 0.000000 9 H 3.915779 4.599512 2.831290 0.000000 10 H 3.417494 5.353972 4.706012 2.487052 0.000000 11 H 2.158634 4.706009 5.353973 4.313600 2.482434 12 H 1.088104 2.831283 4.599510 5.003843 4.313599 13 H 3.156866 1.105602 3.058133 5.138241 5.971460 14 H 4.326736 3.058140 1.105601 3.302914 5.288911 15 H 4.530485 3.630567 1.104935 2.643118 4.828579 16 H 2.765101 1.104935 3.630570 5.456875 5.884059 17 S 3.803559 1.789191 1.789193 4.332928 5.730903 18 O 5.065020 2.678632 2.678647 5.475857 7.085726 19 O 4.020657 2.639481 2.639474 4.523056 5.666693 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288912 3.302924 0.000000 14 H 5.971473 5.138257 3.096086 0.000000 15 H 5.884050 5.456863 4.141398 1.746203 0.000000 16 H 4.828577 2.643102 1.746202 4.141405 4.554777 17 S 5.730895 4.332910 2.446608 2.446611 2.453041 18 O 7.085715 5.475831 2.848778 2.848794 3.210474 19 O 5.666680 4.523034 3.584490 3.584483 2.879878 16 17 18 19 16 H 0.000000 17 S 2.453042 0.000000 18 O 3.210451 1.442873 0.000000 19 O 2.879898 1.445444 2.486910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536149 0.7275941 0.6503807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8724796271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910984844846E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232341 0.000002933 0.001325636 2 6 0.000232282 -0.000003478 0.001325580 3 6 0.000606694 -0.000046745 -0.000108761 4 6 0.001116588 0.000011107 -0.001858567 5 6 0.001116787 -0.000010625 -0.001858831 6 6 0.000607029 0.000046714 -0.000109022 7 6 0.000264375 -0.000175519 0.001747842 8 6 0.000264406 0.000174813 0.001747402 9 1 0.000050081 -0.000003952 -0.000008045 10 1 0.000115085 -0.000004862 -0.000280560 11 1 0.000115113 0.000004940 -0.000280609 12 1 0.000050138 0.000003949 -0.000008083 13 1 0.000054598 -0.000111397 0.000170202 14 1 0.000054611 0.000111280 0.000170155 15 1 0.000029202 -0.000035746 0.000224439 16 1 0.000029215 0.000035712 0.000224536 17 16 -0.001499082 0.000000044 0.000183375 18 8 0.000554643 0.000000974 -0.002994339 19 8 -0.003994106 -0.000000143 0.000387650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994106 RMS 0.000919010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628453 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.27764 # 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 0.693106 -0.712735 -0.404405 2 6 0 0.693160 0.712759 -0.404283 3 6 0 1.856936 1.413647 -0.112424 4 6 0 3.018189 0.697179 0.219425 5 6 0 3.018133 -0.697447 0.219314 6 6 0 1.856822 -1.413766 -0.112656 7 6 0 -0.668242 -1.313804 -0.545783 8 6 0 -0.668144 1.313956 -0.545544 9 1 0 1.863848 2.501730 -0.107846 10 1 0 3.922460 1.241071 0.490621 11 1 0 3.922358 -1.241456 0.490427 12 1 0 1.863646 -2.501850 -0.108256 13 1 0 -0.921055 -1.555473 -1.594747 14 1 0 -0.920943 1.555842 -1.594461 15 1 0 -0.769805 2.275543 -0.010578 16 1 0 -0.769979 -2.275484 -0.011000 17 16 0 -1.671754 0.000050 0.137330 18 8 0 -2.998217 0.000141 -0.430843 19 8 0 -1.528517 -0.000079 1.575616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441568 1.389532 0.000000 4 C 2.789809 2.407283 1.404265 0.000000 5 C 2.407283 2.789812 2.432107 1.394626 0.000000 6 C 1.389531 2.441570 2.827413 2.432106 1.404265 7 C 1.494837 2.445485 3.742100 4.268415 3.815053 8 C 2.445485 1.494838 2.563895 3.815055 4.268417 9 H 3.433857 2.158425 1.088114 2.167028 3.416743 10 H 3.879067 3.392395 2.158666 1.089528 2.156216 11 H 3.392394 3.879069 3.417451 2.156216 1.089528 12 H 2.158425 3.433858 3.915505 3.416743 2.167029 13 H 2.175463 3.027834 4.327839 4.887055 4.420886 14 H 3.027842 2.175464 3.151708 4.420888 4.887065 15 H 3.350375 2.176594 2.766406 4.110114 4.820787 16 H 2.176596 3.350380 4.529973 4.820793 4.110114 17 S 2.528656 2.528659 3.809499 4.742182 4.742179 18 O 3.759621 3.759627 5.066744 6.091457 6.091452 19 O 3.060060 3.060063 4.038488 4.795619 4.795612 6 7 8 9 10 6 C 0.000000 7 C 2.563891 0.000000 8 C 3.742100 2.627759 0.000000 9 H 3.915505 4.600170 2.830790 0.000000 10 H 3.417450 5.355004 4.706654 2.487027 0.000000 11 H 2.158666 4.706652 5.355004 4.313563 2.482527 12 H 1.088114 2.830784 4.600168 5.003579 4.313563 13 H 3.151710 1.105733 3.065683 5.140764 5.969009 14 H 4.327851 3.065689 1.105732 3.295419 5.282537 15 H 4.529966 3.630450 1.105067 2.645137 4.831013 16 H 2.766401 1.105067 3.630453 5.456024 5.885301 17 S 3.809490 1.788824 1.788825 4.338086 5.741095 18 O 5.066732 2.677395 2.677406 5.477403 7.091176 19 O 4.038476 2.639371 2.639365 4.538858 5.694806 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282538 3.295428 0.000000 14 H 5.969020 5.140778 3.111315 0.000000 15 H 5.885293 5.456014 4.148392 1.746281 0.000000 16 H 4.831011 2.645124 1.746281 4.148398 4.551028 17 S 5.741089 4.338072 2.446077 2.446079 2.452194 18 O 7.091167 5.477383 2.844153 2.844166 3.212460 19 O 5.694794 4.538838 3.583219 3.583214 2.875780 16 17 18 19 16 H 0.000000 17 S 2.452194 0.000000 18 O 3.212442 1.443026 0.000000 19 O 2.875795 1.445401 2.487146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571321 0.7256095 0.6484204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7642498590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915623610605E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229944 0.000003211 0.001273711 2 6 0.000229896 -0.000003688 0.001273668 3 6 0.000584019 -0.000045850 -0.000119424 4 6 0.001057452 0.000011324 -0.001799856 5 6 0.001057611 -0.000010902 -0.001800078 6 6 0.000584289 0.000045823 -0.000119649 7 6 0.000258571 -0.000170064 0.001713289 8 6 0.000258599 0.000169442 0.001712934 9 1 0.000048318 -0.000003871 -0.000009605 10 1 0.000107988 -0.000004729 -0.000270651 11 1 0.000108010 0.000004798 -0.000270692 12 1 0.000048363 0.000003869 -0.000009637 13 1 0.000051829 -0.000109140 0.000168353 14 1 0.000051842 0.000109039 0.000168317 15 1 0.000029207 -0.000036382 0.000220122 16 1 0.000029219 0.000036349 0.000220202 17 16 -0.001427669 0.000000043 0.000197835 18 8 0.000593827 0.000000802 -0.002906003 19 8 -0.003901315 -0.000000073 0.000357164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901315 RMS 0.000892737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52192 # 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 0.694319 -0.712658 -0.397130 2 6 0 0.694374 0.712679 -0.397008 3 6 0 1.860234 1.413505 -0.113164 4 6 0 3.024263 0.697179 0.209094 5 6 0 3.024207 -0.697444 0.208982 6 6 0 1.860122 -1.413624 -0.113397 7 6 0 -0.666705 -1.314761 -0.535868 8 6 0 -0.666607 1.314910 -0.535630 9 1 0 1.867125 2.501597 -0.108563 10 1 0 3.930816 1.241119 0.472446 11 1 0 3.930715 -1.241500 0.472249 12 1 0 1.866926 -2.501717 -0.108976 13 1 0 -0.917673 -1.563175 -1.583839 14 1 0 -0.917560 1.563538 -1.583554 15 1 0 -0.767788 2.273585 0.004897 16 1 0 -0.767962 -2.273529 0.004481 17 16 0 -1.674743 0.000050 0.137739 18 8 0 -2.995714 0.000144 -0.443468 19 8 0 -1.545381 -0.000079 1.577299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441426 1.389587 0.000000 4 C 2.789944 2.407485 1.404257 0.000000 5 C 2.407485 2.789945 2.432019 1.394622 0.000000 6 C 1.389587 2.441427 2.827128 2.432018 1.404257 7 C 1.494712 2.445881 3.742664 4.269205 3.815588 8 C 2.445881 1.494712 2.563810 3.815590 4.269206 9 H 3.433683 2.158419 1.088124 2.166979 3.416656 10 H 3.879216 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879218 3.417404 2.156242 1.089524 12 H 2.158419 3.433684 3.915230 3.416655 2.166980 13 H 2.174897 3.030970 4.329004 4.884943 4.416120 14 H 3.030977 2.174898 3.146537 4.416122 4.884951 15 H 3.349184 2.176206 2.767703 4.111740 4.821607 16 H 2.176207 3.349188 4.529401 4.821612 4.111741 17 S 2.531106 2.531108 3.815347 4.750973 4.750969 18 O 3.758534 3.758538 5.068226 6.095229 6.095225 19 O 3.069593 3.069595 4.056366 4.820768 4.820762 6 7 8 9 10 6 C 0.000000 7 C 2.563808 0.000000 8 C 3.742664 2.629671 0.000000 9 H 3.915230 4.600812 2.830267 0.000000 10 H 3.417403 5.355970 4.707224 2.487005 0.000000 11 H 2.158695 4.707222 5.355970 4.313528 2.482619 12 H 1.088124 2.830263 4.600811 5.003314 4.313527 13 H 3.146539 1.105865 3.073296 5.143337 5.966592 14 H 4.329014 3.073301 1.105865 3.287860 5.276157 15 H 4.529394 3.630271 1.105199 2.647194 4.833370 16 H 2.767699 1.105199 3.630273 5.455116 5.886447 17 S 3.815340 1.788468 1.788469 4.343183 5.751050 18 O 5.068217 2.676153 2.676162 5.478743 7.096177 19 O 4.056355 2.639306 2.639301 4.554747 5.722762 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276158 3.287868 0.000000 14 H 5.966601 5.143349 3.126713 0.000000 15 H 5.886440 5.455107 4.155391 1.746361 0.000000 16 H 4.833369 2.647183 1.746360 4.155396 4.547113 17 S 5.751044 4.343171 2.445539 2.445541 2.451361 18 O 7.096170 5.478728 2.839483 2.839493 3.214531 19 O 5.722752 4.554729 3.581910 3.581906 2.871697 16 17 18 19 16 H 0.000000 17 S 2.451361 0.000000 18 O 3.214518 1.443178 0.000000 19 O 2.871709 1.445361 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605118 0.7236622 0.6465034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6576144804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920129031535E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226481 0.000003340 0.001224906 2 6 0.000226442 -0.000003759 0.001224875 3 6 0.000560943 -0.000044965 -0.000127594 4 6 0.001000696 0.000011512 -0.001743290 5 6 0.001000825 -0.000011139 -0.001743480 6 6 0.000561158 0.000044939 -0.000127789 7 6 0.000252276 -0.000165395 0.001678968 8 6 0.000252299 0.000164842 0.001678684 9 1 0.000046476 -0.000003794 -0.000010800 10 1 0.000101226 -0.000004617 -0.000261241 11 1 0.000101244 0.000004679 -0.000261276 12 1 0.000046513 0.000003792 -0.000010829 13 1 0.000049268 -0.000107058 0.000166554 14 1 0.000049279 0.000106971 0.000166527 15 1 0.000029107 -0.000037052 0.000215900 16 1 0.000029117 0.000037020 0.000215966 17 16 -0.001359074 0.000000040 0.000207466 18 8 0.000629512 0.000000661 -0.002818349 19 8 -0.003803789 -0.000000017 0.000324804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803789 RMS 0.000866701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822191 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.76620 # 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 0.695547 -0.712578 -0.389922 2 6 0 0.695602 0.712597 -0.389799 3 6 0 1.863494 1.413362 -0.113968 4 6 0 3.030185 0.697180 0.198788 5 6 0 3.030129 -0.697443 0.198675 6 6 0 1.863383 -1.413481 -0.114202 7 6 0 -0.665161 -1.315720 -0.525862 8 6 0 -0.665062 1.315865 -0.525626 9 1 0 1.870369 2.501464 -0.109376 10 1 0 3.938927 1.241167 0.454367 11 1 0 3.938828 -1.241544 0.454169 12 1 0 1.870172 -2.501585 -0.109791 13 1 0 -0.914370 -1.570972 -1.572749 14 1 0 -0.914255 1.571329 -1.572465 15 1 0 -0.765725 2.271541 0.020551 16 1 0 -0.765898 -2.271488 0.020139 17 16 0 -1.677669 0.000051 0.138177 18 8 0 -2.992985 0.000147 -0.456080 19 8 0 -1.562306 -0.000079 1.578890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790077 2.407686 1.404243 0.000000 5 C 2.407685 2.790078 2.431930 1.394624 0.000000 6 C 1.389650 2.441286 2.826843 2.431929 1.404243 7 C 1.494585 2.446274 3.743212 4.269948 3.816070 8 C 2.446274 1.494586 2.563701 3.816071 4.269949 9 H 3.433509 2.158416 1.088134 2.166928 3.416570 10 H 3.879363 3.392810 2.158722 1.089521 2.156270 11 H 3.392810 3.879364 3.417355 2.156270 1.089521 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.174340 3.034150 4.330221 4.882865 4.411357 14 H 3.034157 2.174341 3.141346 4.411358 4.882872 15 H 3.347950 2.175814 2.769000 4.113309 4.822355 16 H 2.175815 3.347954 4.528775 4.822359 4.113309 17 S 2.533552 2.533554 3.821108 4.759575 4.759572 18 O 3.757343 3.757346 5.069478 6.098629 6.098626 19 O 3.079249 3.079252 4.074272 4.845805 4.845800 6 7 8 9 10 6 C 0.000000 7 C 2.563699 0.000000 8 C 3.743212 2.631585 0.000000 9 H 3.914954 4.601441 2.829721 0.000000 10 H 3.417354 5.356878 4.707726 2.486984 0.000000 11 H 2.158722 4.707725 5.356878 4.313492 2.482710 12 H 1.088134 2.829717 4.601440 5.003049 4.313492 13 H 3.141349 1.105998 3.080982 5.145966 5.964211 14 H 4.330230 3.080986 1.105998 3.280230 5.269766 15 H 4.528769 3.630030 1.105331 2.649290 4.835661 16 H 2.768997 1.105331 3.630032 5.454150 5.887502 17 S 3.821102 1.788120 1.788121 4.348210 5.760773 18 O 5.069471 2.674910 2.674916 5.479873 7.100736 19 O 4.074262 2.639273 2.639270 4.570692 5.750549 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269767 3.280237 0.000000 14 H 5.964219 5.145977 3.142301 0.000000 15 H 5.887495 5.454142 4.162404 1.746441 0.000000 16 H 4.835661 2.649281 1.746441 4.162408 4.543028 17 S 5.760768 4.348200 2.444997 2.444998 2.450540 18 O 7.100731 5.479861 2.834785 2.834792 3.216690 19 O 5.750540 4.570676 3.580552 3.580549 2.867615 16 17 18 19 16 H 0.000000 17 S 2.450540 0.000000 18 O 3.216679 1.443329 0.000000 19 O 2.867624 1.445324 2.487558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637634 0.7217538 0.6446294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5527255139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924503129797E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222313 0.000003273 0.001178710 2 6 0.000222281 -0.000003644 0.001178691 3 6 0.000537679 -0.000044084 -0.000133751 4 6 0.000946303 0.000011594 -0.001688558 5 6 0.000946406 -0.000011261 -0.001688717 6 6 0.000537850 0.000044061 -0.000133919 7 6 0.000245643 -0.000161149 0.001644569 8 6 0.000245662 0.000160654 0.001644343 9 1 0.000044591 -0.000003719 -0.000011700 10 1 0.000094779 -0.000004523 -0.000252251 11 1 0.000094793 0.000004578 -0.000252281 12 1 0.000044620 0.000003717 -0.000011725 13 1 0.000046887 -0.000105041 0.000164747 14 1 0.000046899 0.000104966 0.000164728 15 1 0.000028915 -0.000037734 0.000211678 16 1 0.000028924 0.000037701 0.000211732 17 16 -0.001293166 0.000000037 0.000213512 18 8 0.000661854 0.000000546 -0.002731270 19 8 -0.003703232 0.000000026 0.000291463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703232 RMS 0.000840948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940540 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01048 # 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 0.696786 -0.712497 -0.382772 2 6 0 0.696840 0.712514 -0.382649 3 6 0 1.866711 1.413219 -0.114828 4 6 0 3.035956 0.697184 0.188501 5 6 0 3.035901 -0.697445 0.188387 6 6 0 1.866601 -1.413338 -0.115064 7 6 0 -0.663611 -1.316681 -0.515765 8 6 0 -0.663512 1.316824 -0.515531 9 1 0 1.873573 2.501332 -0.110271 10 1 0 3.946801 1.241213 0.436372 11 1 0 3.946703 -1.241587 0.436171 12 1 0 1.873377 -2.501452 -0.110687 13 1 0 -0.911139 -1.578870 -1.561477 14 1 0 -0.911023 1.579222 -1.561194 15 1 0 -0.763619 2.269408 0.036385 16 1 0 -0.763791 -2.269358 0.035977 17 16 0 -1.680533 0.000051 0.138639 18 8 0 -2.990034 0.000149 -0.468678 19 8 0 -1.579276 -0.000079 1.580378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425011 0.000000 3 C 2.441144 1.389717 0.000000 4 C 2.790209 2.407885 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394629 0.000000 6 C 1.389717 2.441145 2.826557 2.431840 1.404225 7 C 1.494458 2.446667 3.743746 4.270648 3.816500 8 C 2.446667 1.494459 2.563569 3.816501 4.270649 9 H 3.433333 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393017 2.158746 1.089517 2.156300 11 H 3.393017 3.879508 3.417303 2.156300 1.089517 12 H 2.158416 3.433334 3.914679 3.416486 2.166876 13 H 2.173792 3.037379 4.331494 4.880820 4.406593 14 H 3.037384 2.173793 3.136135 4.406594 4.880826 15 H 3.346675 2.175420 2.770300 4.114827 4.823036 16 H 2.175421 3.346678 4.528097 4.823040 4.114828 17 S 2.535989 2.535991 3.826778 4.767992 4.767990 18 O 3.756047 3.756049 5.070498 6.101663 6.101661 19 O 3.089006 3.089008 4.092184 4.870715 4.870711 6 7 8 9 10 6 C 0.000000 7 C 2.563567 0.000000 8 C 3.743746 2.633506 0.000000 9 H 3.914679 4.602059 2.829151 0.000000 10 H 3.417302 5.357732 4.708166 2.486965 0.000000 11 H 2.158746 4.708165 5.357732 4.313456 2.482800 12 H 1.088144 2.829148 4.602058 5.002784 4.313456 13 H 3.136137 1.106131 3.088749 5.148656 5.961867 14 H 4.331502 3.088752 1.106131 3.272528 5.263362 15 H 4.528092 3.629726 1.105463 2.651429 4.837896 16 H 2.770298 1.105463 3.629728 5.453124 5.888473 17 S 3.826773 1.787781 1.787781 4.353163 5.770270 18 O 5.070493 2.673669 2.673674 5.480788 7.104860 19 O 4.092175 2.639262 2.639260 4.586667 5.778156 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263363 3.272534 0.000000 14 H 5.961873 5.148665 3.158092 0.000000 15 H 5.888467 5.453117 4.169433 1.746524 0.000000 16 H 4.837895 2.651422 1.746523 4.169436 4.538767 17 S 5.770266 4.353155 2.444454 2.444455 2.449729 18 O 7.104856 5.480779 2.830074 2.830079 3.218936 19 O 5.778149 4.586653 3.579140 3.579138 2.863527 16 17 18 19 16 H 0.000000 17 S 2.449729 0.000000 18 O 3.218928 1.443477 0.000000 19 O 2.863533 1.445290 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668946 0.7198852 0.6427982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4496869746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928747880678E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217582 0.000003163 0.001134713 2 6 0.000217557 -0.000003492 0.001134700 3 6 0.000514579 -0.000043211 -0.000138241 4 6 0.000894113 0.000011701 -0.001635421 5 6 0.000894193 -0.000011400 -0.001635555 6 6 0.000514716 0.000043190 -0.000138388 7 6 0.000238789 -0.000157102 0.001609929 8 6 0.000238806 0.000156655 0.001609752 9 1 0.000042691 -0.000003646 -0.000012362 10 1 0.000088627 -0.000004442 -0.000243622 11 1 0.000088638 0.000004492 -0.000243646 12 1 0.000042714 0.000003645 -0.000012384 13 1 0.000044664 -0.000103026 0.000162900 14 1 0.000044674 0.000102959 0.000162887 15 1 0.000028643 -0.000038411 0.000207402 16 1 0.000028652 0.000038379 0.000207448 17 16 -0.001229823 0.000000035 0.000216859 18 8 0.000691023 0.000000453 -0.002644761 19 8 -0.003600837 0.000000059 0.000257790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600837 RMS 0.000815513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072357 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25477 # 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 0.698033 -0.712414 -0.375674 2 6 0 0.698087 0.712429 -0.375552 3 6 0 1.869883 1.413076 -0.115739 4 6 0 3.041580 0.697189 0.178230 5 6 0 3.041525 -0.697448 0.178116 6 6 0 1.869774 -1.413196 -0.115975 7 6 0 -0.662057 -1.317647 -0.505579 8 6 0 -0.661958 1.317787 -0.505345 9 1 0 1.876732 2.501199 -0.111237 10 1 0 3.954444 1.241259 0.418450 11 1 0 3.954347 -1.241629 0.418248 12 1 0 1.876539 -2.501320 -0.111654 13 1 0 -0.907976 -1.586870 -1.550023 14 1 0 -0.907860 1.587217 -1.549740 15 1 0 -0.761474 2.267185 0.052400 16 1 0 -0.761646 -2.267138 0.051995 17 16 0 -1.683334 0.000051 0.139121 18 8 0 -2.986861 0.000151 -0.481255 19 8 0 -1.596279 -0.000079 1.581757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424843 0.000000 3 C 2.441005 1.389790 0.000000 4 C 2.790340 2.408083 1.404203 0.000000 5 C 2.408083 2.790341 2.431751 1.394637 0.000000 6 C 1.389790 2.441006 2.826272 2.431750 1.404203 7 C 1.494331 2.447060 3.744268 4.271309 3.816884 8 C 2.447060 1.494332 2.563414 3.816885 4.271309 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879650 3.393223 2.158767 1.089514 2.156332 11 H 3.393223 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433158 3.914404 3.416403 2.166821 13 H 2.173254 3.040657 4.332823 4.878809 4.401829 14 H 3.040662 2.173255 3.130901 4.401830 4.878814 15 H 3.345357 2.175023 2.771608 4.116301 4.823656 16 H 2.175024 3.345360 4.527367 4.823659 4.116302 17 S 2.538411 2.538413 3.832355 4.776227 4.776225 18 O 3.754643 3.754645 5.071284 6.104333 6.104331 19 O 3.098843 3.098845 4.110083 4.895488 4.895484 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744268 2.635433 0.000000 9 H 3.914404 4.602666 2.828557 0.000000 10 H 3.417249 5.358536 4.708548 2.486947 0.000000 11 H 2.158767 4.708547 5.358536 4.313421 2.482888 12 H 1.088154 2.828555 4.602666 5.002519 4.313421 13 H 3.130903 1.106264 3.096596 5.151409 5.959558 14 H 4.332829 3.096599 1.106264 3.264752 5.256944 15 H 4.527363 3.629358 1.105595 2.653615 4.840083 16 H 2.771606 1.105595 3.629360 5.452038 5.889367 17 S 3.832351 1.787449 1.787449 4.358038 5.779548 18 O 5.071280 2.672434 2.672437 5.481487 7.108554 19 O 4.110075 2.639267 2.639265 4.602654 5.805578 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256945 3.264758 0.000000 14 H 5.959564 5.151417 3.174087 0.000000 15 H 5.889362 5.452033 4.176477 1.746607 0.000000 16 H 4.840083 2.653609 1.746607 4.176480 4.534323 17 S 5.779544 4.358031 2.443912 2.443912 2.448927 18 O 7.108551 5.481480 2.825361 2.825364 3.221270 19 O 5.805571 4.602642 3.577668 3.577667 2.859426 16 17 18 19 16 H 0.000000 17 S 2.448927 0.000000 18 O 3.221264 1.443624 0.000000 19 O 2.859431 1.445260 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699118 0.7180567 0.6410092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3485705788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932865234211E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212465 0.000002990 0.001092597 2 6 0.000212443 -0.000003287 0.001092590 3 6 0.000491755 -0.000042346 -0.000141390 4 6 0.000844048 0.000011811 -0.001583675 5 6 0.000844113 -0.000011538 -0.001583787 6 6 0.000491862 0.000042328 -0.000141517 7 6 0.000231797 -0.000153125 0.001574991 8 6 0.000231812 0.000152718 0.001574852 9 1 0.000040795 -0.000003575 -0.000012835 10 1 0.000082755 -0.000004372 -0.000235303 11 1 0.000082763 0.000004417 -0.000235323 12 1 0.000040812 0.000003574 -0.000012854 13 1 0.000042578 -0.000100972 0.000160994 14 1 0.000042588 0.000100914 0.000160986 15 1 0.000028305 -0.000039073 0.000203048 16 1 0.000028312 0.000039041 0.000203085 17 16 -0.001168930 0.000000032 0.000218166 18 8 0.000717178 0.000000378 -0.002558881 19 8 -0.003497451 0.000000084 0.000224257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497451 RMS 0.000790421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216731 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.49905 # 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 0.699286 -0.712330 -0.368625 2 6 0 0.699340 0.712343 -0.368503 3 6 0 1.873006 1.412934 -0.116694 4 6 0 3.047057 0.697195 0.167973 5 6 0 3.047003 -0.697453 0.167858 6 6 0 1.872897 -1.413054 -0.116930 7 6 0 -0.660500 -1.318615 -0.495304 8 6 0 -0.660401 1.318753 -0.495071 9 1 0 1.879844 2.501067 -0.112263 10 1 0 3.961861 1.241303 0.400592 11 1 0 3.961765 -1.241670 0.400389 12 1 0 1.879651 -2.501188 -0.112682 13 1 0 -0.904878 -1.594972 -1.538386 14 1 0 -0.904761 1.595315 -1.538103 15 1 0 -0.759293 2.264868 0.068593 16 1 0 -0.759464 -2.264824 0.068191 17 16 0 -1.686075 0.000051 0.139619 18 8 0 -2.983470 0.000153 -0.493809 19 8 0 -1.613306 -0.000078 1.583019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790471 2.431661 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447454 3.744778 4.271932 3.817224 8 C 2.447454 1.494204 2.563238 3.817225 4.271932 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879791 3.393428 2.158786 1.089510 2.156364 11 H 3.393428 3.879791 3.417194 2.156364 1.089510 12 H 2.158422 3.432981 3.914130 3.416322 2.166765 13 H 2.172726 3.043985 4.334207 4.876831 4.397064 14 H 3.043989 2.172727 3.125645 4.397064 4.876835 15 H 3.343997 2.174625 2.772926 4.117739 4.824219 16 H 2.174626 3.343999 4.526587 4.824222 4.117739 17 S 2.540815 2.540817 3.837837 4.784281 4.784280 18 O 3.753131 3.753132 5.071837 6.106642 6.106641 19 O 3.108746 3.108748 4.127954 4.920115 4.920111 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744777 2.637368 0.000000 9 H 3.914130 4.603264 2.827942 0.000000 10 H 3.417194 5.359294 4.708877 2.486930 0.000000 11 H 2.158786 4.708876 5.359294 4.313385 2.482974 12 H 1.088163 2.827940 4.603263 5.002255 4.313385 13 H 3.125646 1.106397 3.104524 5.154225 5.957285 14 H 4.334212 3.104526 1.106397 3.256905 5.250512 15 H 4.526583 3.628924 1.105727 2.655850 4.842231 16 H 2.772924 1.105727 3.628925 5.450893 5.890190 17 S 3.837833 1.787124 1.787124 4.362832 5.788609 18 O 5.071834 2.671206 2.671209 5.481968 7.111824 19 O 4.127947 2.639281 2.639281 4.618637 5.832809 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250512 3.256910 0.000000 14 H 5.957290 5.154232 3.190287 0.000000 15 H 5.890186 5.450888 4.183532 1.746693 0.000000 16 H 4.842231 2.655845 1.746693 4.183535 4.529692 17 S 5.788607 4.362826 2.443372 2.443372 2.448135 18 O 7.111822 5.481963 2.820658 2.820660 3.223693 19 O 5.832803 4.618626 3.576133 3.576132 2.855312 16 17 18 19 16 H 0.000000 17 S 2.448135 0.000000 18 O 3.223689 1.443768 0.000000 19 O 2.855315 1.445234 2.488085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728201 0.7162686 0.6392621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2494252293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936857127745E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207055 0.000002796 0.001052107 2 6 0.000207039 -0.000003064 0.001052105 3 6 0.000469333 -0.000041489 -0.000143440 4 6 0.000796008 0.000011923 -0.001533169 5 6 0.000796058 -0.000011672 -0.001533266 6 6 0.000469419 0.000041473 -0.000143548 7 6 0.000224728 -0.000149149 0.001539741 8 6 0.000224741 0.000148775 0.001539635 9 1 0.000038916 -0.000003504 -0.000013155 10 1 0.000077145 -0.000004310 -0.000227252 11 1 0.000077152 0.000004352 -0.000227268 12 1 0.000038931 0.000003503 -0.000013171 13 1 0.000040612 -0.000098861 0.000159021 14 1 0.000040622 0.000098808 0.000159018 15 1 0.000027909 -0.000039712 0.000198603 16 1 0.000027916 0.000039681 0.000198635 17 16 -0.001110372 0.000000031 0.000217920 18 8 0.000740477 0.000000319 -0.002473718 19 8 -0.003393688 0.000000100 0.000191203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393688 RMS 0.000765690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004373160 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74333 # 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 0.700542 -0.712245 -0.361620 2 6 0 0.700596 0.712256 -0.361498 3 6 0 1.876078 1.412793 -0.117689 4 6 0 3.052389 0.697203 0.157728 5 6 0 3.052336 -0.697459 0.157612 6 6 0 1.875970 -1.412913 -0.117927 7 6 0 -0.658941 -1.319587 -0.484942 8 6 0 -0.658842 1.319722 -0.484710 9 1 0 1.882905 2.500936 -0.113343 10 1 0 3.969056 1.241347 0.382793 11 1 0 3.968961 -1.241711 0.382588 12 1 0 1.882713 -2.501057 -0.113763 13 1 0 -0.901840 -1.603175 -1.526567 14 1 0 -0.901722 1.603513 -1.526284 15 1 0 -0.757079 2.262455 0.084962 16 1 0 -0.757250 -2.262414 0.084562 17 16 0 -1.688754 0.000051 0.140130 18 8 0 -2.979862 0.000155 -0.506336 19 8 0 -1.630350 -0.000078 1.584160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790600 2.408475 1.404148 0.000000 5 C 2.408475 2.790601 2.431571 1.394662 0.000000 6 C 1.389947 2.440732 2.825706 2.431570 1.404148 7 C 1.494077 2.447849 3.745276 4.272521 3.817524 8 C 2.447849 1.494078 2.563043 3.817524 4.272521 9 H 3.432805 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393632 2.158804 1.089507 2.156398 11 H 3.393632 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913857 3.416243 2.166708 13 H 2.172208 3.047361 4.335646 4.874887 4.392299 14 H 3.047364 2.172209 3.120367 4.392299 4.874890 15 H 3.342594 2.174226 2.774259 4.119145 4.824729 16 H 2.174227 3.342596 4.525756 4.824732 4.119146 17 S 2.543198 2.543199 3.843221 4.792158 4.792156 18 O 3.751510 3.751511 5.072154 6.108593 6.108592 19 O 3.118701 3.118703 4.145785 4.944588 4.944585 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745276 2.639308 0.000000 9 H 3.913857 4.603852 2.827305 0.000000 10 H 3.417137 5.360010 4.709156 2.486914 0.000000 11 H 2.158804 4.709155 5.360009 4.313349 2.483059 12 H 1.088173 2.827304 4.603852 5.001992 4.313349 13 H 3.120369 1.106529 3.112529 5.157105 5.955048 14 H 4.335651 3.112531 1.106529 3.248987 5.244065 15 H 4.525753 3.628422 1.105858 2.658140 4.844349 16 H 2.774257 1.105858 3.628422 5.449686 5.890947 17 S 3.843218 1.786805 1.786806 4.367542 5.797459 18 O 5.072152 2.669990 2.669992 5.482230 7.114673 19 O 4.145779 2.639303 2.639303 4.634602 5.859844 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244066 3.248991 0.000000 14 H 5.955052 5.157110 3.206688 0.000000 15 H 5.890943 5.449682 4.190594 1.746780 0.000000 16 H 4.844349 2.658136 1.746780 4.190595 4.524869 17 S 5.797456 4.367537 2.442835 2.442836 2.447353 18 O 7.114671 5.482226 2.815974 2.815975 3.226205 19 O 5.859838 4.634593 3.574530 3.574530 2.851184 16 17 18 19 16 H 0.000000 17 S 2.447353 0.000000 18 O 3.226202 1.443910 0.000000 19 O 2.851186 1.445211 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756240 0.7145209 0.6375563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1522848386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940725493873E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201500 0.000002465 0.001013066 2 6 0.000201486 -0.000002710 0.001013068 3 6 0.000447250 -0.000040639 -0.000144626 4 6 0.000749973 0.000011928 -0.001483762 5 6 0.000750012 -0.000011695 -0.001483845 6 6 0.000447316 0.000040626 -0.000144720 7 6 0.000217617 -0.000145121 0.001504204 8 6 0.000217629 0.000144774 0.001504122 9 1 0.000037066 -0.000003435 -0.000013354 10 1 0.000071787 -0.000004255 -0.000219440 11 1 0.000071792 0.000004294 -0.000219453 12 1 0.000037078 0.000003434 -0.000013368 13 1 0.000038752 -0.000096686 0.000156984 14 1 0.000038761 0.000096639 0.000156983 15 1 0.000027467 -0.000040326 0.000194068 16 1 0.000027473 0.000040295 0.000194094 17 16 -0.001054046 0.000000027 0.000216476 18 8 0.000761074 0.000000271 -0.002389364 19 8 -0.003289987 0.000000114 0.000158867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289987 RMS 0.000741333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541892 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.98761 # 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 0.701801 -0.712159 -0.354656 2 6 0 0.701855 0.712169 -0.354534 3 6 0 1.879099 1.412652 -0.118722 4 6 0 3.057578 0.697212 0.147493 5 6 0 3.057525 -0.697467 0.147377 6 6 0 1.878991 -1.412772 -0.118960 7 6 0 -0.657381 -1.320560 -0.474494 8 6 0 -0.657282 1.320693 -0.474262 9 1 0 1.885912 2.500805 -0.114470 10 1 0 3.976033 1.241390 0.365047 11 1 0 3.975938 -1.241751 0.364841 12 1 0 1.885721 -2.500926 -0.114892 13 1 0 -0.898861 -1.611475 -1.514567 14 1 0 -0.898742 1.611810 -1.514283 15 1 0 -0.754835 2.259943 0.101502 16 1 0 -0.755005 -2.259905 0.101104 17 16 0 -1.691374 0.000051 0.140652 18 8 0 -2.976037 0.000156 -0.518832 19 8 0 -1.647403 -0.000077 1.585175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440597 1.390031 0.000000 4 C 2.790728 2.408669 1.404115 0.000000 5 C 2.408669 2.790729 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825424 2.431481 1.404115 7 C 1.493951 2.448244 3.745764 4.273078 3.817787 8 C 2.448244 1.493951 2.562829 3.817787 4.273078 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880067 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432629 3.913586 3.416165 2.166650 13 H 2.171700 3.050785 4.337141 4.872976 4.387534 14 H 3.050788 2.171701 3.115069 4.387535 4.872979 15 H 3.341147 2.173826 2.775609 4.120526 4.825191 16 H 2.173827 3.341148 4.524876 4.825193 4.120527 17 S 2.545557 2.545558 3.848505 4.799857 4.799856 18 O 3.749779 3.749779 5.072236 6.110187 6.110187 19 O 3.128700 3.128702 4.163566 4.968902 4.968899 6 7 8 9 10 6 C 0.000000 7 C 2.562829 0.000000 8 C 3.745764 2.641253 0.000000 9 H 3.913586 4.604431 2.826650 0.000000 10 H 3.417079 5.360685 4.709389 2.486900 0.000000 11 H 2.158819 4.709388 5.360685 4.313314 2.483142 12 H 1.088182 2.826649 4.604431 5.001731 4.313314 13 H 3.115070 1.106660 3.120609 5.160046 5.952846 14 H 4.337145 3.120611 1.106660 3.241001 5.237607 15 H 4.524873 3.627847 1.105990 2.660489 4.846444 16 H 2.775608 1.105990 3.627848 5.448420 5.891644 17 S 3.848503 1.786494 1.786494 4.372166 5.806099 18 O 5.072234 2.668787 2.668788 5.482271 7.117105 19 O 4.163561 2.639328 2.639328 4.650539 5.886679 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237608 3.241004 0.000000 14 H 5.952850 5.160051 3.223285 0.000000 15 H 5.891640 5.448416 4.197655 1.746869 0.000000 16 H 4.846444 2.660485 1.746868 4.197656 4.519849 17 S 5.806097 4.372162 2.442303 2.442303 2.446580 18 O 7.117104 5.482269 2.811317 2.811318 3.228807 19 O 5.886674 4.650531 3.572858 3.572858 2.847043 16 17 18 19 16 H 0.000000 17 S 2.446580 0.000000 18 O 3.228805 1.444049 0.000000 19 O 2.847044 1.445191 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783275 0.7128135 0.6358917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0571733624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944472264734E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195784 0.000002129 0.000975303 2 6 0.000195774 -0.000002354 0.000975305 3 6 0.000425692 -0.000039798 -0.000145076 4 6 0.000705792 0.000011952 -0.001435384 5 6 0.000705825 -0.000011733 -0.001435454 6 6 0.000425746 0.000039786 -0.000145157 7 6 0.000210500 -0.000141033 0.001468422 8 6 0.000210512 0.000140708 0.001468360 9 1 0.000035252 -0.000003367 -0.000013455 10 1 0.000066665 -0.000004205 -0.000211838 11 1 0.000066669 0.000004241 -0.000211850 12 1 0.000035260 0.000003366 -0.000013467 13 1 0.000036985 -0.000094442 0.000154880 14 1 0.000036995 0.000094399 0.000154882 15 1 0.000026986 -0.000040909 0.000189444 16 1 0.000026992 0.000040879 0.000189467 17 16 -0.000999862 0.000000025 0.000214097 18 8 0.000779109 0.000000233 -0.002305913 19 8 -0.003186676 0.000000121 0.000127434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186676 RMS 0.000717361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723339 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23189 # 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 0.703062 -0.712073 -0.347731 2 6 0 0.703115 0.712081 -0.347609 3 6 0 1.882065 1.412512 -0.119789 4 6 0 3.062625 0.697222 0.137268 5 6 0 3.062572 -0.697475 0.137151 6 6 0 1.881958 -1.412632 -0.120028 7 6 0 -0.655821 -1.321535 -0.463962 8 6 0 -0.655722 1.321665 -0.463731 9 1 0 1.888864 2.500675 -0.115640 10 1 0 3.982795 1.241432 0.347350 11 1 0 3.982700 -1.241791 0.347143 12 1 0 1.888674 -2.500796 -0.116062 13 1 0 -0.895937 -1.619871 -1.502386 14 1 0 -0.895817 1.620202 -1.502102 15 1 0 -0.752562 2.257331 0.118210 16 1 0 -0.752732 -2.257296 0.117814 17 16 0 -1.693934 0.000051 0.141185 18 8 0 -2.971997 0.000157 -0.531293 19 8 0 -1.664460 -0.000076 1.586060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790856 2.408861 1.404080 0.000000 5 C 2.408861 2.790856 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825145 2.431391 1.404080 7 C 1.493825 2.448640 3.746242 4.273604 3.818014 8 C 2.448640 1.493826 2.562598 3.818014 4.273604 9 H 3.432454 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394036 2.158832 1.089501 2.156469 11 H 3.394036 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913316 3.416088 2.166591 13 H 2.171203 3.054255 4.338688 4.871098 4.382772 14 H 3.054258 2.171203 3.109752 4.382772 4.871101 15 H 3.339655 2.173426 2.776981 4.121887 4.825607 16 H 2.173427 3.339657 4.523948 4.825609 4.121888 17 S 2.547891 2.547891 3.853689 4.807381 4.807380 18 O 3.747936 3.747937 5.072081 6.111427 6.111426 19 O 3.138733 3.138735 4.181288 4.993051 4.993049 6 7 8 9 10 6 C 0.000000 7 C 2.562598 0.000000 8 C 3.746242 2.643200 0.000000 9 H 3.913316 4.605001 2.825977 0.000000 10 H 3.417019 5.361323 4.709578 2.486886 0.000000 11 H 2.158832 4.709578 5.361323 4.313278 2.483223 12 H 1.088192 2.825977 4.605001 5.001471 4.313278 13 H 3.109753 1.106790 3.128760 5.163049 5.950681 14 H 4.338692 3.128761 1.106790 3.232949 5.231138 15 H 4.523945 3.627197 1.106121 2.662900 4.848522 16 H 2.776980 1.106121 3.627198 5.447092 5.892284 17 S 3.853687 1.786189 1.786189 4.376702 5.814532 18 O 5.072080 2.667598 2.667598 5.482092 7.119123 19 O 4.181283 2.639355 2.639355 4.666439 5.913311 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231138 3.232952 0.000000 14 H 5.950684 5.163054 3.240073 0.000000 15 H 5.892281 5.447089 4.204709 1.746959 0.000000 16 H 4.848522 2.662897 1.746959 4.204710 4.514626 17 S 5.814531 4.376699 2.441776 2.441776 2.445817 18 O 7.119123 5.482090 2.806695 2.806695 3.231498 19 O 5.913307 4.666431 3.571114 3.571114 2.842891 16 17 18 19 16 H 0.000000 17 S 2.445817 0.000000 18 O 3.231496 1.444186 0.000000 19 O 2.842891 1.445176 2.488541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809336 0.7111465 0.6342676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9641086749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948099374835E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189989 0.000001740 0.000938702 2 6 0.000189979 -0.000001948 0.000938706 3 6 0.000404622 -0.000038962 -0.000144937 4 6 0.000663433 0.000011928 -0.001387947 5 6 0.000663458 -0.000011722 -0.001388006 6 6 0.000404664 0.000038953 -0.000145007 7 6 0.000203400 -0.000136885 0.001432430 8 6 0.000203410 0.000136581 0.001432385 9 1 0.000033478 -0.000003300 -0.000013478 10 1 0.000061773 -0.000004159 -0.000204432 11 1 0.000061776 0.000004193 -0.000204442 12 1 0.000033485 0.000003299 -0.000013489 13 1 0.000035308 -0.000092135 0.000152711 14 1 0.000035316 0.000092096 0.000152716 15 1 0.000026474 -0.000041461 0.000184740 16 1 0.000026479 0.000041430 0.000184759 17 16 -0.000947727 0.000000024 0.000211028 18 8 0.000794682 0.000000202 -0.002223476 19 8 -0.003084000 0.000000126 0.000097036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084000 RMS 0.000693782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916985 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.47617 # 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 0.704322 -0.711986 -0.340843 2 6 0 0.704375 0.711993 -0.340721 3 6 0 1.884976 1.412374 -0.120888 4 6 0 3.067530 0.697233 0.127051 5 6 0 3.067477 -0.697485 0.126933 6 6 0 1.884869 -1.412493 -0.121127 7 6 0 -0.654261 -1.322510 -0.453347 8 6 0 -0.654162 1.322638 -0.453116 9 1 0 1.891759 2.500546 -0.116848 10 1 0 3.989345 1.241473 0.329700 11 1 0 3.989250 -1.241829 0.329492 12 1 0 1.891570 -2.500667 -0.117271 13 1 0 -0.893068 -1.628358 -1.490024 14 1 0 -0.892947 1.628686 -1.489739 15 1 0 -0.750263 2.254614 0.135082 16 1 0 -0.750433 -2.254582 0.134687 17 16 0 -1.696434 0.000051 0.141726 18 8 0 -2.967744 0.000158 -0.543715 19 8 0 -1.681517 -0.000076 1.586812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440334 1.390208 0.000000 4 C 2.790982 2.409051 1.404042 0.000000 5 C 2.409051 2.790982 2.431302 1.394719 0.000000 6 C 1.390208 2.440334 2.824867 2.431301 1.404042 7 C 1.493701 2.449036 3.746710 4.274102 3.818208 8 C 2.449036 1.493701 2.562352 3.818208 4.274102 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394236 2.158843 1.089498 2.156505 11 H 3.394236 3.880336 3.416958 2.156505 1.089498 12 H 2.158453 3.432280 3.913048 3.416013 2.166532 13 H 2.170716 3.057771 4.340289 4.869255 4.378012 14 H 3.057773 2.170716 3.104416 4.378012 4.869257 15 H 3.338119 2.173026 2.778377 4.123232 4.825982 16 H 2.173026 3.338121 4.522971 4.825984 4.123233 17 S 2.550196 2.550196 3.858772 4.814731 4.814730 18 O 3.745981 3.745981 5.071689 6.112313 6.112313 19 O 3.148793 3.148795 4.198944 5.017030 5.017028 6 7 8 9 10 6 C 0.000000 7 C 2.562352 0.000000 8 C 3.746710 2.645147 0.000000 9 H 3.913048 4.605562 2.825288 0.000000 10 H 3.416958 5.361925 4.709728 2.486872 0.000000 11 H 2.158843 4.709728 5.361925 4.313242 2.483303 12 H 1.088201 2.825288 4.605562 5.001213 4.313242 13 H 3.104418 1.106920 3.136978 5.166113 5.948553 14 H 4.340292 3.136979 1.106920 3.224834 5.224659 15 H 4.522969 3.626470 1.106252 2.665377 4.850589 16 H 2.778376 1.106252 3.626470 5.445704 5.892871 17 S 3.858770 1.785890 1.785890 4.381149 5.822761 18 O 5.071688 2.666425 2.666425 5.481690 7.120731 19 O 4.198940 2.639382 2.639382 4.682293 5.939735 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224660 3.224838 0.000000 14 H 5.948555 5.166116 3.257044 0.000000 15 H 5.892869 5.445701 4.211750 1.747051 0.000000 16 H 4.850589 2.665374 1.747051 4.211751 4.509197 17 S 5.822760 4.381146 2.441254 2.441254 2.445064 18 O 7.120730 5.481689 2.802115 2.802115 3.234279 19 O 5.939732 4.682286 3.569296 3.569296 2.838729 16 17 18 19 16 H 0.000000 17 S 2.445064 0.000000 18 O 3.234278 1.444320 0.000000 19 O 2.838729 1.445163 2.488680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834453 0.7095195 0.6326838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8731027757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951608762015E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184110 0.000001348 0.000903160 2 6 0.000184102 -0.000001541 0.000903166 3 6 0.000384129 -0.000038136 -0.000144298 4 6 0.000622797 0.000011918 -0.001341416 5 6 0.000622817 -0.000011723 -0.001341468 6 6 0.000384161 0.000038128 -0.000144356 7 6 0.000196330 -0.000132662 0.001396289 8 6 0.000196340 0.000132376 0.001396257 9 1 0.000031748 -0.000003233 -0.000013435 10 1 0.000057100 -0.000004117 -0.000197199 11 1 0.000057102 0.000004149 -0.000197207 12 1 0.000031753 0.000003233 -0.000013443 13 1 0.000033707 -0.000089766 0.000150487 14 1 0.000033715 0.000089730 0.000150493 15 1 0.000025935 -0.000041980 0.000179960 16 1 0.000025940 0.000041949 0.000179977 17 16 -0.000897575 0.000000022 0.000207382 18 8 0.000807939 0.000000178 -0.002142109 19 8 -0.002982151 0.000000127 0.000067761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982151 RMS 0.000670600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005125160 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72046 # 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 0.705581 -0.711900 -0.333991 2 6 0 0.705634 0.711905 -0.333869 3 6 0 1.887831 1.412236 -0.122017 4 6 0 3.072294 0.697246 0.116842 5 6 0 3.072242 -0.697496 0.116724 6 6 0 1.887724 -1.412356 -0.122257 7 6 0 -0.652701 -1.323484 -0.442651 8 6 0 -0.652602 1.323610 -0.442421 9 1 0 1.894596 2.500418 -0.118091 10 1 0 3.995684 1.241514 0.312094 11 1 0 3.995590 -1.241867 0.311885 12 1 0 1.894407 -2.500539 -0.118515 13 1 0 -0.890251 -1.636934 -1.477482 14 1 0 -0.890129 1.637259 -1.477196 15 1 0 -0.747939 2.251792 0.152113 16 1 0 -0.748109 -2.251763 0.151720 17 16 0 -1.698875 0.000051 0.142274 18 8 0 -2.963278 0.000159 -0.556097 19 8 0 -1.698569 -0.000075 1.587429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791106 2.409240 1.404001 0.000000 5 C 2.409240 2.791106 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824592 2.431212 1.404001 7 C 1.493577 2.449432 3.747169 4.274573 3.818372 8 C 2.449432 1.493577 2.562091 3.818372 4.274573 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394434 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432106 3.912782 3.415939 2.166471 13 H 2.170239 3.061330 4.341942 4.867446 4.373258 14 H 3.061332 2.170239 3.099065 4.373258 4.867448 15 H 3.336538 2.172627 2.779800 4.124566 4.826317 16 H 2.172627 3.336539 4.521946 4.826319 4.124567 17 S 2.552471 2.552472 3.863751 4.821907 4.821906 18 O 3.743913 3.743913 5.071059 6.112848 6.112848 19 O 3.158874 3.158875 4.216526 5.040836 5.040834 6 7 8 9 10 6 C 0.000000 7 C 2.562091 0.000000 8 C 3.747168 2.647094 0.000000 9 H 3.912782 4.606114 2.824586 0.000000 10 H 3.416897 5.362494 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362494 4.313207 2.483381 12 H 1.088210 2.824585 4.606114 5.000957 4.313207 13 H 3.099066 1.107048 3.145258 5.169235 5.946462 14 H 4.341944 3.145259 1.107048 3.216660 5.218175 15 H 4.521944 3.625660 1.106382 2.667923 4.852651 16 H 2.779799 1.106382 3.625661 5.444255 5.893410 17 S 3.863750 1.785598 1.785599 4.385505 5.830787 18 O 5.071059 2.665270 2.665270 5.481065 7.121929 19 O 4.216523 2.639408 2.639408 4.698095 5.965949 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218175 3.216663 0.000000 14 H 5.946464 5.169239 3.274193 0.000000 15 H 5.893408 5.444252 4.218770 1.747145 0.000000 16 H 4.852651 2.667921 1.747145 4.218771 4.503555 17 S 5.830786 4.385503 2.440738 2.440738 2.444323 18 O 7.121929 5.481064 2.797582 2.797582 3.237149 19 O 5.965946 4.698089 3.567403 3.567403 2.834561 16 17 18 19 16 H 0.000000 17 S 2.444323 0.000000 18 O 3.237149 1.444450 0.000000 19 O 2.834561 1.445155 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858651 0.7079326 0.6311399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7841662966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955002367890E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178158 0.000000997 0.000868602 2 6 0.000178152 -0.000001179 0.000868607 3 6 0.000364262 -0.000037318 -0.000143231 4 6 0.000583807 0.000011952 -0.001295747 5 6 0.000583823 -0.000011765 -0.001295790 6 6 0.000364289 0.000037312 -0.000143284 7 6 0.000189317 -0.000128402 0.001360035 8 6 0.000189326 0.000128128 0.001360012 9 1 0.000030065 -0.000003167 -0.000013341 10 1 0.000052637 -0.000004076 -0.000190133 11 1 0.000052640 0.000004107 -0.000190140 12 1 0.000030069 0.000003167 -0.000013349 13 1 0.000032178 -0.000087337 0.000148206 14 1 0.000032186 0.000087302 0.000148213 15 1 0.000025375 -0.000042461 0.000175116 16 1 0.000025379 0.000042432 0.000175131 17 16 -0.000849346 0.000000017 0.000203298 18 8 0.000818958 0.000000162 -0.002061906 19 8 -0.002881277 0.000000129 0.000039701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881277 RMS 0.000647821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346928 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96474 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706837 -0.711813 -0.327173 2 6 0 0.706890 0.711817 -0.327051 3 6 0 1.890628 1.412100 -0.123175 4 6 0 3.076919 0.697259 0.106642 5 6 0 3.076866 -0.697507 0.106524 6 6 0 1.890521 -1.412220 -0.123415 7 6 0 -0.651144 -1.324457 -0.431875 8 6 0 -0.651044 1.324580 -0.431645 9 1 0 1.897372 2.500291 -0.119365 10 1 0 4.001816 1.241553 0.294531 11 1 0 4.001722 -1.241903 0.294322 12 1 0 1.897184 -2.500412 -0.119790 13 1 0 -0.887485 -1.645595 -1.464759 14 1 0 -0.887363 1.645918 -1.464472 15 1 0 -0.745592 2.248861 0.169299 16 1 0 -0.745761 -2.248835 0.168907 17 16 0 -1.701257 0.000051 0.142829 18 8 0 -2.958599 0.000160 -0.568435 19 8 0 -1.715612 -0.000074 1.587907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423630 0.000000 3 C 2.440078 1.390394 0.000000 4 C 2.791230 2.409426 1.403958 0.000000 5 C 2.409426 2.791230 2.431124 1.394766 0.000000 6 C 1.390394 2.440078 2.824319 2.431124 1.403958 7 C 1.493454 2.449828 3.747617 4.275018 3.818507 8 C 2.449828 1.493454 2.561818 3.818507 4.275018 9 H 3.431934 2.158476 1.088219 2.166410 3.415867 10 H 3.880598 3.394631 2.158861 1.089493 2.156579 11 H 3.394631 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431934 3.912519 3.415866 2.166410 13 H 2.169773 3.064932 4.343645 4.865672 4.368510 14 H 3.064933 2.169773 3.093700 4.368510 4.865673 15 H 3.334911 2.172228 2.781253 4.125892 4.826615 16 H 2.172228 3.334912 4.520874 4.826617 4.125893 17 S 2.554715 2.554715 3.868627 4.828910 4.828909 18 O 3.741729 3.741729 5.070191 6.113031 6.113031 19 O 3.168969 3.168970 4.234029 5.064462 5.064460 6 7 8 9 10 6 C 0.000000 7 C 2.561818 0.000000 8 C 3.747617 2.649037 0.000000 9 H 3.912519 4.606657 2.823870 0.000000 10 H 3.416834 5.363031 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363031 4.313171 2.483457 12 H 1.088219 2.823870 4.606657 5.000703 4.313171 13 H 3.093701 1.107175 3.153597 5.172416 5.944409 14 H 4.343648 3.153598 1.107175 3.208429 5.211686 15 H 4.520873 3.624767 1.106512 2.670544 4.854713 16 H 2.781252 1.106512 3.624767 5.442744 5.893902 17 S 3.868626 1.785313 1.785313 4.389770 5.838611 18 O 5.070190 2.664134 2.664134 5.480217 7.122721 19 O 4.234026 2.639432 2.639433 4.713838 5.991949 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211687 3.208431 0.000000 14 H 5.944411 5.172419 3.291513 0.000000 15 H 5.893900 5.442742 4.225763 1.747240 0.000000 16 H 4.854713 2.670542 1.747240 4.225764 4.497697 17 S 5.838610 4.389768 2.440229 2.440229 2.443592 18 O 7.122720 5.480217 2.793103 2.793102 3.240110 19 O 5.991946 4.713832 3.565432 3.565432 2.830388 16 17 18 19 16 H 0.000000 17 S 2.443592 0.000000 18 O 3.240109 1.444578 0.000000 19 O 2.830388 1.445149 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881954 0.7063856 0.6296357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6973063358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958282137248E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172239 0.000000532 0.000834988 2 6 0.000172234 -0.000000703 0.000834993 3 6 0.000344860 -0.000036507 -0.000141841 4 6 0.000546502 0.000011877 -0.001250889 5 6 0.000546515 -0.000011698 -0.001250929 6 6 0.000344881 0.000036503 -0.000141887 7 6 0.000182363 -0.000124088 0.001323714 8 6 0.000182372 0.000123826 0.001323697 9 1 0.000028431 -0.000003103 -0.000013206 10 1 0.000048380 -0.000004038 -0.000183226 11 1 0.000048381 0.000004068 -0.000183232 12 1 0.000028434 0.000003103 -0.000013214 13 1 0.000030717 -0.000084857 0.000145875 14 1 0.000030724 0.000084824 0.000145884 15 1 0.000024797 -0.000042909 0.000170213 16 1 0.000024802 0.000042880 0.000170226 17 16 -0.000802979 0.000000018 0.000198864 18 8 0.000827845 0.000000146 -0.001982918 19 8 -0.002781497 0.000000126 0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781497 RMS 0.000625446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583946 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.20902 # 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 0.708090 -0.711727 -0.320389 2 6 0 0.708144 0.711729 -0.320266 3 6 0 1.893366 1.411965 -0.124361 4 6 0 3.081403 0.697272 0.096449 5 6 0 3.081350 -0.697520 0.096331 6 6 0 1.893260 -1.412085 -0.124601 7 6 0 -0.649588 -1.325426 -0.421021 8 6 0 -0.649488 1.325548 -0.420790 9 1 0 1.900088 2.500165 -0.120670 10 1 0 4.007741 1.241592 0.277011 11 1 0 4.007648 -1.241939 0.276801 12 1 0 1.899900 -2.500287 -0.121096 13 1 0 -0.884770 -1.654339 -1.451856 14 1 0 -0.884647 1.654658 -1.451568 15 1 0 -0.743223 2.245820 0.186637 16 1 0 -0.743391 -2.245797 0.186246 17 16 0 -1.703580 0.000051 0.143389 18 8 0 -2.953709 0.000161 -0.580726 19 8 0 -1.732643 -0.000074 1.588244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423456 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409610 1.403914 0.000000 5 C 2.409610 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824049 2.431036 1.403914 7 C 1.493333 2.450222 3.748057 4.275439 3.818615 8 C 2.450222 1.493333 2.561532 3.818615 4.275439 9 H 3.431763 2.158489 1.088228 2.166349 3.415796 10 H 3.880726 3.394825 2.158868 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912258 3.415796 2.166349 13 H 2.169317 3.068574 4.345400 4.863934 4.363771 14 H 3.068575 2.169318 3.088322 4.363771 4.863935 15 H 3.333237 2.171831 2.782739 4.127214 4.826879 16 H 2.171831 3.333237 4.519755 4.826880 4.127214 17 S 2.556926 2.556926 3.873397 4.835740 4.835739 18 O 3.739430 3.739430 5.069083 6.112864 6.112864 19 O 3.179073 3.179074 4.251448 5.087905 5.087904 6 7 8 9 10 6 C 0.000000 7 C 2.561532 0.000000 8 C 3.748057 2.650975 0.000000 9 H 3.912258 4.607191 2.823144 0.000000 10 H 3.416771 5.363539 4.709965 2.486837 0.000000 11 H 2.158868 4.709965 5.363538 4.313136 2.483531 12 H 1.088228 2.823143 4.607191 5.000452 4.313136 13 H 3.088323 1.107300 3.161990 5.175654 5.942395 14 H 4.345402 3.161990 1.107300 3.200144 5.205196 15 H 4.519754 3.623785 1.106641 2.673242 4.856779 16 H 2.782738 1.106641 3.623785 5.441171 5.894352 17 S 3.873396 1.785035 1.785035 4.393941 5.846235 18 O 5.069082 2.663018 2.663018 5.479144 7.123107 19 O 4.251445 2.639453 2.639454 4.729516 6.017730 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205197 3.200146 0.000000 14 H 5.942397 5.175656 3.308997 0.000000 15 H 5.894350 5.441169 4.232721 1.747337 0.000000 16 H 4.856779 2.673240 1.747337 4.232722 4.491617 17 S 5.846234 4.393940 2.439726 2.439726 2.442874 18 O 7.123107 5.479144 2.788682 2.788681 3.243159 19 O 6.017728 4.729511 3.563382 3.563382 2.826215 16 17 18 19 16 H 0.000000 17 S 2.442874 0.000000 18 O 3.243159 1.444703 0.000000 19 O 2.826215 1.445147 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904382 0.7048783 0.6281708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6125292751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961450017026E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166294 0.000000094 0.000802257 2 6 0.000166291 -0.000000256 0.000802263 3 6 0.000326081 -0.000035705 -0.000140145 4 6 0.000510756 0.000011829 -0.001206848 5 6 0.000510765 -0.000011657 -0.001206883 6 6 0.000326098 0.000035703 -0.000140185 7 6 0.000175482 -0.000119742 0.001287363 8 6 0.000175491 0.000119491 0.001287353 9 1 0.000026846 -0.000003039 -0.000013037 10 1 0.000044320 -0.000004001 -0.000176468 11 1 0.000044321 0.000004029 -0.000176473 12 1 0.000026849 0.000003039 -0.000013043 13 1 0.000029318 -0.000082328 0.000143497 14 1 0.000029325 0.000082297 0.000143506 15 1 0.000024205 -0.000043318 0.000165259 16 1 0.000024209 0.000043290 0.000165271 17 16 -0.000758424 0.000000016 0.000194155 18 8 0.000834682 0.000000133 -0.001905205 19 8 -0.002682909 0.000000125 -0.000012638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682909 RMS 0.000603477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836890 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45330 # 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 0.709339 -0.711641 -0.313637 2 6 0 0.709393 0.711642 -0.313515 3 6 0 1.896045 1.411831 -0.125572 4 6 0 3.085748 0.697287 0.086266 5 6 0 3.085696 -0.697533 0.086147 6 6 0 1.895939 -1.411951 -0.125813 7 6 0 -0.648034 -1.326393 -0.410089 8 6 0 -0.647935 1.326512 -0.409859 9 1 0 1.902742 2.500041 -0.122003 10 1 0 4.013462 1.241629 0.259532 11 1 0 4.013369 -1.241974 0.259321 12 1 0 1.902554 -2.500163 -0.122430 13 1 0 -0.882104 -1.663160 -1.438772 14 1 0 -0.881980 1.663477 -1.438483 15 1 0 -0.740832 2.242665 0.204122 16 1 0 -0.741000 -2.242645 0.203732 17 16 0 -1.705843 0.000051 0.143954 18 8 0 -2.948608 0.000162 -0.592967 19 8 0 -1.749656 -0.000073 1.588439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409792 1.403867 0.000000 5 C 2.409792 2.791473 2.430948 1.394819 0.000000 6 C 1.390586 2.439830 2.823782 2.430948 1.403867 7 C 1.493213 2.450616 3.748487 4.275837 3.818698 8 C 2.450616 1.493213 2.561236 3.818698 4.275836 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880853 3.395018 2.158873 1.089488 2.156655 11 H 3.395018 3.880853 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912000 3.415726 2.166288 13 H 2.168873 3.072255 4.347203 4.862232 4.359042 14 H 3.072256 2.168873 3.082934 4.359042 4.862233 15 H 3.331515 2.171435 2.784260 4.128535 4.827110 16 H 2.171435 3.331516 4.518589 4.827112 4.128535 17 S 2.559102 2.559102 3.878062 4.842398 4.842397 18 O 3.737013 3.737013 5.067734 6.112348 6.112348 19 O 3.189182 3.189183 4.268775 5.111162 5.111160 6 7 8 9 10 6 C 0.000000 7 C 2.561236 0.000000 8 C 3.748487 2.652905 0.000000 9 H 3.912000 4.607716 2.822408 0.000000 10 H 3.416707 5.364017 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364017 4.313100 2.483604 12 H 1.088237 2.822408 4.607716 5.000204 4.313100 13 H 3.082935 1.107425 3.170432 5.178947 5.940421 14 H 4.347205 3.170432 1.107425 3.191808 5.198708 15 H 4.518588 3.622711 1.106769 2.676020 4.858853 16 H 2.784259 1.106769 3.622712 5.439536 5.894760 17 S 3.878061 1.784763 1.784763 4.398019 5.853660 18 O 5.067734 2.661923 2.661922 5.477847 7.123091 19 O 4.268773 2.639471 2.639472 4.745124 6.043290 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198708 3.191810 0.000000 14 H 5.940423 5.178950 3.326637 0.000000 15 H 5.894759 5.439535 4.239638 1.747436 0.000000 16 H 4.858854 2.676019 1.747436 4.239638 4.485310 17 S 5.853659 4.398018 2.439230 2.439230 2.442168 18 O 7.123091 5.477847 2.784325 2.784325 3.246297 19 O 6.043288 4.745120 3.561251 3.561252 2.822044 16 17 18 19 16 H 0.000000 17 S 2.442168 0.000000 18 O 3.246297 1.444825 0.000000 19 O 2.822044 1.445149 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925956 0.7034106 0.6267451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5298403820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964507954840E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160363 -0.000000356 0.000770379 2 6 0.000160360 0.000000202 0.000770386 3 6 0.000307885 -0.000034913 -0.000138194 4 6 0.000476546 0.000011767 -0.001163602 5 6 0.000476554 -0.000011601 -0.001163632 6 6 0.000307898 0.000034912 -0.000138228 7 6 0.000168682 -0.000115371 0.001251020 8 6 0.000168689 0.000115131 0.001251015 9 1 0.000025313 -0.000002975 -0.000012839 10 1 0.000040451 -0.000003966 -0.000169855 11 1 0.000040452 0.000003993 -0.000169859 12 1 0.000025315 0.000002975 -0.000012844 13 1 0.000027979 -0.000079754 0.000141074 14 1 0.000027986 0.000079725 0.000141083 15 1 0.000023601 -0.000043689 0.000160261 16 1 0.000023605 0.000043661 0.000160272 17 16 -0.000715632 0.000000014 0.000189229 18 8 0.000839548 0.000000123 -0.001828815 19 8 -0.002585596 0.000000122 -0.000036850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585596 RMS 0.000581916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106949 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.69758 # 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 0.710583 -0.711555 -0.306918 2 6 0 0.710636 0.711555 -0.306796 3 6 0 1.898663 1.411699 -0.126809 4 6 0 3.089955 0.697302 0.076091 5 6 0 3.089902 -0.697546 0.075972 6 6 0 1.898557 -1.411819 -0.127050 7 6 0 -0.646483 -1.327354 -0.399081 8 6 0 -0.646384 1.327471 -0.398851 9 1 0 1.905333 2.499919 -0.123362 10 1 0 4.018980 1.241666 0.242095 11 1 0 4.018887 -1.242009 0.241884 12 1 0 1.905146 -2.500040 -0.123789 13 1 0 -0.879487 -1.672057 -1.425507 14 1 0 -0.879362 1.672370 -1.425217 15 1 0 -0.738421 2.239394 0.221750 16 1 0 -0.738590 -2.239378 0.221361 17 16 0 -1.708048 0.000051 0.144524 18 8 0 -2.943297 0.000163 -0.605156 19 8 0 -1.766650 -0.000072 1.588489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423110 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409971 1.403819 0.000000 5 C 2.409971 2.791592 2.430862 1.394848 0.000000 6 C 1.390685 2.439709 2.823519 2.430862 1.403819 7 C 1.493095 2.451008 3.748908 4.276212 3.818758 8 C 2.451008 1.493095 2.560930 3.818758 4.276212 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395208 2.158876 1.089485 2.156694 11 H 3.395208 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911746 3.415658 2.166226 13 H 2.168439 3.075973 4.349055 4.860568 4.354327 14 H 3.075974 2.168439 3.077537 4.354327 4.860569 15 H 3.329746 2.171042 2.785819 4.129858 4.827311 16 H 2.171042 3.329746 4.517376 4.827312 4.129859 17 S 2.561242 2.561242 3.882619 4.848884 4.848883 18 O 3.734478 3.734478 5.066145 6.111483 6.111483 19 O 3.199290 3.199291 4.286007 5.134227 5.134226 6 7 8 9 10 6 C 0.000000 7 C 2.560930 0.000000 8 C 3.748908 2.654825 0.000000 9 H 3.911746 4.608232 2.821664 0.000000 10 H 3.416643 5.364468 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364468 4.313065 2.483675 12 H 1.088245 2.821664 4.608232 4.999959 4.313065 13 H 3.077538 1.107547 3.178919 5.182295 5.938489 14 H 4.349057 3.178920 1.107547 3.183425 5.192224 15 H 4.517375 3.621544 1.106897 2.678883 4.860941 16 H 2.785818 1.106897 3.621544 5.437839 5.895131 17 S 3.882619 1.784497 1.784497 4.402002 5.860886 18 O 5.066145 2.660849 2.660849 5.476324 7.122673 19 O 4.286005 2.639486 2.639486 4.760656 6.068624 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192224 3.183426 0.000000 14 H 5.938491 5.182297 3.344427 0.000000 15 H 5.895129 5.437838 4.246505 1.747536 0.000000 16 H 4.860941 2.678882 1.747536 4.246506 4.478772 17 S 5.860885 4.402001 2.438741 2.438741 2.441474 18 O 7.122673 5.476324 2.780037 2.780037 3.249524 19 O 6.068623 4.760653 3.559040 3.559040 2.817878 16 17 18 19 16 H 0.000000 17 S 2.441474 0.000000 18 O 3.249524 1.444943 0.000000 19 O 2.817878 1.445154 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946694 0.7019823 0.6253582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4492441355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967457897315E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154456 -0.000000812 0.000739329 2 6 0.000154453 0.000000667 0.000739334 3 6 0.000290277 -0.000034132 -0.000136021 4 6 0.000443831 0.000011698 -0.001121142 5 6 0.000443837 -0.000011538 -0.001121168 6 6 0.000290288 0.000034132 -0.000136050 7 6 0.000161970 -0.000110988 0.001214716 8 6 0.000161977 0.000110758 0.001214715 9 1 0.000023830 -0.000002913 -0.000012617 10 1 0.000036768 -0.000003931 -0.000163385 11 1 0.000036769 0.000003958 -0.000163388 12 1 0.000023831 0.000002913 -0.000012621 13 1 0.000026698 -0.000077141 0.000138609 14 1 0.000026704 0.000077113 0.000138619 15 1 0.000022987 -0.000044019 0.000155224 16 1 0.000022991 0.000043992 0.000155235 17 16 -0.000674561 0.000000012 0.000184131 18 8 0.000842518 0.000000115 -0.001753786 19 8 -0.002489625 0.000000118 -0.000059735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489625 RMS 0.000560763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006395241 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94186 # 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 0.711821 -0.711470 -0.300231 2 6 0 0.711874 0.711469 -0.300108 3 6 0 1.901219 1.411569 -0.128070 4 6 0 3.094023 0.697318 0.065925 5 6 0 3.093970 -0.697560 0.065806 6 6 0 1.901113 -1.411689 -0.128311 7 6 0 -0.644936 -1.328309 -0.387999 8 6 0 -0.644836 1.328425 -0.387769 9 1 0 1.907861 2.499798 -0.124747 10 1 0 4.024297 1.241702 0.224699 11 1 0 4.024203 -1.242042 0.224487 12 1 0 1.907673 -2.499919 -0.125174 13 1 0 -0.876917 -1.681024 -1.412062 14 1 0 -0.876792 1.681335 -1.411770 15 1 0 -0.735992 2.236006 0.239517 16 1 0 -0.736159 -2.235993 0.239129 17 16 0 -1.710194 0.000051 0.145098 18 8 0 -2.937776 0.000164 -0.617289 19 8 0 -1.783619 -0.000071 1.588393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823259 2.430776 1.403770 7 C 1.492978 2.451398 3.749320 4.276567 3.818796 8 C 2.451398 1.492978 2.560616 3.818796 4.276567 9 H 3.431260 2.158531 1.088254 2.166165 3.415592 10 H 3.881099 3.395396 2.158879 1.089483 2.156732 11 H 3.395396 3.881099 3.416579 2.156732 1.089483 12 H 2.158531 3.431260 3.911495 3.415592 2.166165 13 H 2.168016 3.079727 4.350955 4.858942 4.349626 14 H 3.079728 2.168016 3.072134 4.349626 4.858943 15 H 3.327928 2.170651 2.787418 4.131187 4.827483 16 H 2.170651 3.327928 4.516117 4.827484 4.131187 17 S 2.563344 2.563344 3.887069 4.855198 4.855197 18 O 3.731823 3.731823 5.064314 6.110270 6.110270 19 O 3.209393 3.209394 4.303139 5.157097 5.157096 6 7 8 9 10 6 C 0.000000 7 C 2.560616 0.000000 8 C 3.749320 2.656734 0.000000 9 H 3.911495 4.608739 2.820915 0.000000 10 H 3.416579 5.364894 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364894 4.313031 2.483744 12 H 1.088254 2.820915 4.608739 4.999717 4.313031 13 H 3.072135 1.107668 3.187447 5.185696 5.936599 14 H 4.350957 3.187448 1.107668 3.174997 5.185748 15 H 4.516116 3.620278 1.107023 2.681833 4.863045 16 H 2.787417 1.107023 3.620278 5.436080 5.895465 17 S 3.887068 1.784239 1.784239 4.405890 5.867914 18 O 5.064314 2.659798 2.659798 5.474574 7.121854 19 O 4.303137 2.639496 2.639496 4.776109 6.093730 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185748 3.174998 0.000000 14 H 5.936600 5.185698 3.362359 0.000000 15 H 5.895464 5.436078 4.253316 1.747637 0.000000 16 H 4.863045 2.681832 1.747637 4.253317 4.471998 17 S 5.867913 4.405889 2.438260 2.438260 2.440794 18 O 7.121854 5.474574 2.775823 2.775822 3.252839 19 O 6.093729 4.776106 3.556746 3.556746 2.813722 16 17 18 19 16 H 0.000000 17 S 2.440794 0.000000 18 O 3.252839 1.445057 0.000000 19 O 2.813721 1.445161 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966614 0.7005934 0.6240100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3707443420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970301788109E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148587 -0.000001275 0.000709080 2 6 0.000148584 0.000001136 0.000709086 3 6 0.000273254 -0.000033361 -0.000133651 4 6 0.000412573 0.000011618 -0.001079464 5 6 0.000412578 -0.000011463 -0.001079484 6 6 0.000273263 0.000033362 -0.000133675 7 6 0.000155352 -0.000106601 0.001178482 8 6 0.000155359 0.000106379 0.001178485 9 1 0.000022399 -0.000002851 -0.000012374 10 1 0.000033265 -0.000003898 -0.000157053 11 1 0.000033266 0.000003923 -0.000157055 12 1 0.000022400 0.000002852 -0.000012378 13 1 0.000025471 -0.000074493 0.000136105 14 1 0.000025477 0.000074466 0.000136115 15 1 0.000022365 -0.000044309 0.000150156 16 1 0.000022369 0.000044282 0.000150166 17 16 -0.000635171 0.000000011 0.000178899 18 8 0.000843663 0.000000108 -0.001680153 19 8 -0.002395056 0.000000114 -0.000081287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395056 RMS 0.000540018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006703044 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.18615 # 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 0.713051 -0.711385 -0.293575 2 6 0 0.713105 0.711383 -0.293452 3 6 0 1.903713 1.411441 -0.129354 4 6 0 3.097953 0.697334 0.055769 5 6 0 3.097900 -0.697575 0.055650 6 6 0 1.903607 -1.411561 -0.129596 7 6 0 -0.643392 -1.329258 -0.376843 8 6 0 -0.643293 1.329371 -0.376613 9 1 0 1.910324 2.499679 -0.126155 10 1 0 4.029412 1.241737 0.207344 11 1 0 4.029319 -1.242074 0.207132 12 1 0 1.910136 -2.499800 -0.126583 13 1 0 -0.874395 -1.690059 -1.398436 14 1 0 -0.874270 1.690367 -1.398143 15 1 0 -0.733544 2.232497 0.257419 16 1 0 -0.733711 -2.232487 0.257032 17 16 0 -1.712280 0.000051 0.145674 18 8 0 -2.932045 0.000164 -0.629365 19 8 0 -1.800562 -0.000070 1.588148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791825 2.410322 1.403719 0.000000 5 C 2.410322 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823002 2.430691 1.403719 7 C 1.492862 2.451785 3.749723 4.276902 3.818814 8 C 2.451785 1.492862 2.560295 3.818814 4.276901 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395581 2.158880 1.089480 2.156770 11 H 3.395581 3.881219 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911247 3.415527 2.166104 13 H 2.167604 3.083516 4.352902 4.857356 4.344942 14 H 3.083516 2.167604 3.066727 4.344942 4.857357 15 H 3.326060 2.170262 2.789059 4.132524 4.827629 16 H 2.170263 3.326061 4.514811 4.827629 4.132524 17 S 2.565407 2.565408 3.891410 4.861340 4.861340 18 O 3.729046 3.729046 5.062240 6.108709 6.108709 19 O 3.219488 3.219488 4.320166 5.179768 5.179768 6 7 8 9 10 6 C 0.000000 7 C 2.560295 0.000000 8 C 3.749723 2.658629 0.000000 9 H 3.911247 4.609237 2.820161 0.000000 10 H 3.416514 5.365295 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365295 4.312996 2.483811 12 H 1.088262 2.820161 4.609237 4.999478 4.312996 13 H 3.066727 1.107787 3.196011 5.189148 5.934753 14 H 4.352904 3.196012 1.107787 3.166528 5.179281 15 H 4.514810 3.618910 1.107149 2.684874 4.865169 16 H 2.789059 1.107149 3.618910 5.434257 5.895765 17 S 3.891409 1.783987 1.783987 4.409681 5.874744 18 O 5.062240 2.658771 2.658771 5.472598 7.120637 19 O 4.320164 2.639502 2.639502 4.791477 6.118603 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179282 3.166529 0.000000 14 H 5.934754 5.189150 3.380426 0.000000 15 H 5.895764 5.434256 4.260063 1.747740 0.000000 16 H 4.865169 2.684874 1.747740 4.260064 4.464984 17 S 5.874744 4.409680 2.437786 2.437786 2.440128 18 O 7.120637 5.472598 2.771687 2.771686 3.256241 19 O 6.118602 4.791475 3.554368 3.554368 2.809578 16 17 18 19 16 H 0.000000 17 S 2.440128 0.000000 18 O 3.256241 1.445169 0.000000 19 O 2.809577 1.445172 2.489502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985735 0.6992437 0.6227002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2943447292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973041565405E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142777 -0.000001761 0.000679617 2 6 0.000142775 0.000001629 0.000679622 3 6 0.000256790 -0.000032598 -0.000131110 4 6 0.000382749 0.000011504 -0.001038561 5 6 0.000382752 -0.000011354 -0.001038579 6 6 0.000256798 0.000032600 -0.000131129 7 6 0.000148838 -0.000102222 0.001142349 8 6 0.000148845 0.000102009 0.001142352 9 1 0.000021017 -0.000002791 -0.000012113 10 1 0.000029943 -0.000003864 -0.000150857 11 1 0.000029943 0.000003888 -0.000150859 12 1 0.000021018 0.000002792 -0.000012116 13 1 0.000024299 -0.000071814 0.000133563 14 1 0.000024305 0.000071787 0.000133574 15 1 0.000021737 -0.000044556 0.000145060 16 1 0.000021741 0.000044530 0.000145070 17 16 -0.000597458 0.000000009 0.000173553 18 8 0.000843068 0.000000101 -0.001607935 19 8 -0.002301936 0.000000110 -0.000101501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301936 RMS 0.000519679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007031588 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43043 # 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 0.714274 -0.711302 -0.286950 2 6 0 0.714327 0.711298 -0.286827 3 6 0 1.906144 1.411315 -0.130662 4 6 0 3.101744 0.697351 0.045623 5 6 0 3.101692 -0.697591 0.045504 6 6 0 1.906038 -1.411435 -0.130903 7 6 0 -0.641852 -1.330198 -0.365616 8 6 0 -0.641753 1.330309 -0.365386 9 1 0 1.912721 2.499561 -0.127586 10 1 0 4.034329 1.241771 0.190031 11 1 0 4.034236 -1.242106 0.189819 12 1 0 1.912534 -2.499682 -0.128015 13 1 0 -0.871920 -1.699157 -1.384630 14 1 0 -0.871794 1.699462 -1.384335 15 1 0 -0.731079 2.228866 0.275450 16 1 0 -0.731246 -2.228859 0.275064 17 16 0 -1.714308 0.000051 0.146254 18 8 0 -2.926106 0.000165 -0.641381 19 8 0 -1.817474 -0.000070 1.587753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390985 0.000000 4 C 2.791938 2.410493 1.403667 0.000000 5 C 2.410493 2.791938 2.430607 1.394941 0.000000 6 C 1.390985 2.439361 2.822750 2.430607 1.403667 7 C 1.492749 2.452170 3.750117 4.277217 3.818813 8 C 2.452170 1.492749 2.559968 3.818813 4.277217 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416449 2.156809 1.089478 12 H 2.158562 3.430935 3.911004 3.415464 2.166043 13 H 2.167204 3.087336 4.354895 4.855809 4.340278 14 H 3.087337 2.167204 3.061317 4.340278 4.855810 15 H 3.324143 2.169877 2.790745 4.133871 4.827748 16 H 2.169877 3.324143 4.513458 4.827749 4.133872 17 S 2.567431 2.567431 3.895641 4.867311 4.867310 18 O 3.726148 3.726147 5.059923 6.106801 6.106801 19 O 3.229569 3.229569 4.337083 5.202237 5.202237 6 7 8 9 10 6 C 0.000000 7 C 2.559968 0.000000 8 C 3.750117 2.660507 0.000000 9 H 3.911004 4.609724 2.819404 0.000000 10 H 3.416449 5.365673 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365673 4.312962 2.483877 12 H 1.088271 2.819404 4.609724 4.999244 4.312962 13 H 3.061318 1.107904 3.204606 5.192651 5.932950 14 H 4.354896 3.204607 1.107904 3.158021 5.172828 15 H 4.513458 3.617438 1.107273 2.688009 4.867316 16 H 2.790745 1.107273 3.617438 5.432371 5.896034 17 S 3.895640 1.783742 1.783742 4.413375 5.881379 18 O 5.059923 2.657767 2.657767 5.470395 7.119023 19 O 4.337082 2.639504 2.639504 4.806756 6.143240 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172829 3.158022 0.000000 14 H 5.932951 5.192652 3.398620 0.000000 15 H 5.896033 5.432370 4.266739 1.747843 0.000000 16 H 4.867317 2.688008 1.747843 4.266740 4.457725 17 S 5.881378 4.413374 2.437321 2.437321 2.439476 18 O 7.119024 5.470395 2.767634 2.767633 3.259728 19 O 6.143239 4.806754 3.551905 3.551906 2.805450 16 17 18 19 16 H 0.000000 17 S 2.439476 0.000000 18 O 3.259728 1.445276 0.000000 19 O 2.805450 1.445186 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004073 0.6979331 0.6214286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2200476494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000265 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975679159749E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137012 -0.000002229 0.000650925 2 6 0.000137011 0.000002103 0.000650930 3 6 0.000240940 -0.000031851 -0.000128408 4 6 0.000354290 0.000011409 -0.000998434 5 6 0.000354293 -0.000011264 -0.000998449 6 6 0.000240946 0.000031854 -0.000128423 7 6 0.000142425 -0.000097856 0.001106335 8 6 0.000142431 0.000097651 0.001106340 9 1 0.000019688 -0.000002732 -0.000011839 10 1 0.000026784 -0.000003832 -0.000144797 11 1 0.000026784 0.000003855 -0.000144799 12 1 0.000019689 0.000002732 -0.000011841 13 1 0.000023177 -0.000069107 0.000130986 14 1 0.000023183 0.000069081 0.000130995 15 1 0.000021104 -0.000044759 0.000139946 16 1 0.000021108 0.000044734 0.000139955 17 16 -0.000561309 0.000000008 0.000168137 18 8 0.000840758 0.000000096 -0.001537172 19 8 -0.002210315 0.000000106 -0.000120388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210315 RMS 0.000499743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007383104 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67471 # 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 0.715488 -0.711219 -0.280355 2 6 0 0.715542 0.711214 -0.280233 3 6 0 1.908510 1.411191 -0.131991 4 6 0 3.105398 0.697368 0.035487 5 6 0 3.105346 -0.697606 0.035368 6 6 0 1.908404 -1.411311 -0.132233 7 6 0 -0.640317 -1.331129 -0.354318 8 6 0 -0.640217 1.331238 -0.354087 9 1 0 1.915053 2.499446 -0.129039 10 1 0 4.039049 1.241804 0.172760 11 1 0 4.038955 -1.242136 0.172547 12 1 0 1.914865 -2.499567 -0.129468 13 1 0 -0.869491 -1.708315 -1.370643 14 1 0 -0.869364 1.708618 -1.370347 15 1 0 -0.728598 2.225110 0.293607 16 1 0 -0.728765 -2.225106 0.293221 17 16 0 -1.716276 0.000052 0.146836 18 8 0 -2.919959 0.000166 -0.653334 19 8 0 -1.834353 -0.000069 1.587208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422433 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822502 2.430525 1.403615 7 C 1.492637 2.452551 3.750502 4.277515 3.818795 8 C 2.452551 1.492637 2.559635 3.818795 4.277514 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395943 2.158879 1.089476 2.156847 11 H 3.395943 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910764 3.415402 2.165982 13 H 2.166815 3.091188 4.356933 4.854303 4.335635 14 H 3.091188 2.166815 3.055908 4.335635 4.854304 15 H 3.322175 2.169496 2.792479 4.135233 4.827845 16 H 2.169496 3.322175 4.512060 4.827845 4.135233 17 S 2.569412 2.569412 3.899761 4.873110 4.873110 18 O 3.723125 3.723125 5.057362 6.104548 6.104548 19 O 3.239632 3.239633 4.353886 5.224500 5.224499 6 7 8 9 10 6 C 0.000000 7 C 2.559635 0.000000 8 C 3.750502 2.662367 0.000000 9 H 3.910764 4.610203 2.818645 0.000000 10 H 3.416385 5.366028 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366028 4.312929 2.483940 12 H 1.088279 2.818645 4.610203 4.999013 4.312929 13 H 3.055908 1.108019 3.213228 5.196202 5.931194 14 H 4.356934 3.213228 1.108019 3.149481 5.166392 15 H 4.512059 3.615858 1.107396 2.691241 4.869492 16 H 2.792478 1.107396 3.615859 5.430421 5.896272 17 S 3.899761 1.783503 1.783503 4.416971 5.887817 18 O 5.057362 2.656788 2.656788 5.467964 7.117014 19 O 4.353885 2.639500 2.639501 4.821941 6.167638 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166392 3.149482 0.000000 14 H 5.931194 5.196203 3.416933 0.000000 15 H 5.896271 5.430420 4.273337 1.747948 0.000000 16 H 4.869492 2.691240 1.747948 4.273337 4.450216 17 S 5.887817 4.416970 2.436863 2.436863 2.438839 18 O 7.117014 5.467964 2.763668 2.763667 3.263301 19 O 6.167637 4.821940 3.549358 3.549358 2.801342 16 17 18 19 16 H 0.000000 17 S 2.438839 0.000000 18 O 3.263302 1.445380 0.000000 19 O 2.801342 1.445203 2.489693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021645 0.6966615 0.6201952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1478560184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978216491289E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131316 -0.000002694 0.000622989 2 6 0.000131316 0.000002574 0.000622992 3 6 0.000225673 -0.000031119 -0.000125562 4 6 0.000327178 0.000011311 -0.000959080 5 6 0.000327180 -0.000011170 -0.000959093 6 6 0.000225678 0.000031123 -0.000125574 7 6 0.000136123 -0.000093517 0.001070468 8 6 0.000136129 0.000093319 0.001070475 9 1 0.000018410 -0.000002673 -0.000011551 10 1 0.000023788 -0.000003801 -0.000138871 11 1 0.000023789 0.000003823 -0.000138872 12 1 0.000018411 0.000002674 -0.000011553 13 1 0.000022104 -0.000066376 0.000128372 14 1 0.000022109 0.000066351 0.000128382 15 1 0.000020466 -0.000044917 0.000134816 16 1 0.000020469 0.000044893 0.000134825 17 16 -0.000526727 0.000000008 0.000162667 18 8 0.000836815 0.000000089 -0.001467877 19 8 -0.002120226 0.000000103 -0.000137953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120226 RMS 0.000480210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758928 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.91899 # 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 0.716693 -0.711137 -0.273791 2 6 0 0.716746 0.711131 -0.273669 3 6 0 1.910812 1.411069 -0.133342 4 6 0 3.108915 0.697385 0.025362 5 6 0 3.108863 -0.697622 0.025243 6 6 0 1.910706 -1.411189 -0.133585 7 6 0 -0.638787 -1.332049 -0.342950 8 6 0 -0.638687 1.332156 -0.342720 9 1 0 1.917317 2.499333 -0.130513 10 1 0 4.043571 1.241836 0.155530 11 1 0 4.043478 -1.242166 0.155317 12 1 0 1.917130 -2.499454 -0.130942 13 1 0 -0.867108 -1.717528 -1.356475 14 1 0 -0.866979 1.717828 -1.356178 15 1 0 -0.726102 2.221227 0.311884 16 1 0 -0.726268 -2.221227 0.311500 17 16 0 -1.718186 0.000052 0.147420 18 8 0 -2.913605 0.000167 -0.665222 19 8 0 -1.851194 -0.000068 1.586510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439141 1.391186 0.000000 4 C 2.792160 2.410826 1.403561 0.000000 5 C 2.410826 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439141 2.822259 2.430443 1.403561 7 C 1.492528 2.452928 3.750878 4.277795 3.818762 8 C 2.452928 1.492528 2.559299 3.818762 4.277795 9 H 3.430619 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881565 3.416321 2.156885 1.089474 12 H 2.158595 3.430619 3.910529 3.415342 2.165922 13 H 2.166437 3.095068 4.359015 4.852838 4.331015 14 H 3.095069 2.166437 3.050500 4.331015 4.852839 15 H 3.320156 2.169118 2.794261 4.136610 4.827918 16 H 2.169118 3.320156 4.510615 4.827919 4.136610 17 S 2.571351 2.571351 3.903770 4.878737 4.878737 18 O 3.719978 3.719978 5.054556 6.101948 6.101948 19 O 3.249674 3.249675 4.370571 5.246552 5.246551 6 7 8 9 10 6 C 0.000000 7 C 2.559299 0.000000 8 C 3.750878 2.664206 0.000000 9 H 3.910529 4.610671 2.817887 0.000000 10 H 3.416321 5.366362 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366362 4.312896 2.484002 12 H 1.088287 2.817887 4.610671 4.998787 4.312896 13 H 3.050500 1.108132 3.221871 5.199800 5.929483 14 H 4.359016 3.221871 1.108132 3.140909 5.159974 15 H 4.510615 3.614167 1.107517 2.694572 4.871697 16 H 2.794261 1.107517 3.614168 5.428407 5.896482 17 S 3.903770 1.783272 1.783272 4.420468 5.894060 18 O 5.054556 2.655835 2.655834 5.465305 7.114610 19 O 4.370570 2.639493 2.639493 4.837029 6.191792 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159975 3.140910 0.000000 14 H 5.929483 5.199801 3.435356 0.000000 15 H 5.896481 5.428406 4.279848 1.748053 0.000000 16 H 4.871697 2.694572 1.748053 4.279848 4.442454 17 S 5.894060 4.420468 2.436415 2.436415 2.438217 18 O 7.114610 5.465305 2.759793 2.759793 3.266958 19 O 6.191791 4.837027 3.546725 3.546725 2.797259 16 17 18 19 16 H 0.000000 17 S 2.438217 0.000000 18 O 3.266958 1.445480 0.000000 19 O 2.797259 1.445223 2.489782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038470 0.6954287 0.6189996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0777720470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980655467274E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125699 -0.000003165 0.000595795 2 6 0.000125699 0.000003050 0.000595798 3 6 0.000210978 -0.000030401 -0.000122588 4 6 0.000301378 0.000011200 -0.000920495 5 6 0.000301380 -0.000011064 -0.000920508 6 6 0.000210982 0.000030406 -0.000122597 7 6 0.000129932 -0.000089209 0.001034768 8 6 0.000129938 0.000089018 0.001034776 9 1 0.000017183 -0.000002616 -0.000011252 10 1 0.000020952 -0.000003770 -0.000133076 11 1 0.000020952 0.000003791 -0.000133078 12 1 0.000017183 0.000002617 -0.000011253 13 1 0.000021080 -0.000063626 0.000125726 14 1 0.000021085 0.000063602 0.000125736 15 1 0.000019824 -0.000045028 0.000129675 16 1 0.000019828 0.000045004 0.000129684 17 16 -0.000493673 0.000000006 0.000157156 18 8 0.000831301 0.000000085 -0.001400063 19 8 -0.002031700 0.000000099 -0.000154204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031700 RMS 0.000461076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008161042 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16327 # 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 0.717887 -0.711057 -0.267257 2 6 0 0.717940 0.711049 -0.267134 3 6 0 1.913047 1.410950 -0.134714 4 6 0 3.112295 0.697403 0.015249 5 6 0 3.112243 -0.697638 0.015129 6 6 0 1.912942 -1.411070 -0.134957 7 6 0 -0.637261 -1.332958 -0.331515 8 6 0 -0.637162 1.333063 -0.331285 9 1 0 1.919514 2.499222 -0.132007 10 1 0 4.047898 1.241868 0.138342 11 1 0 4.047805 -1.242194 0.138130 12 1 0 1.919327 -2.499343 -0.132436 13 1 0 -0.864769 -1.726793 -1.342128 14 1 0 -0.864640 1.727090 -1.341829 15 1 0 -0.723591 2.217216 0.330278 16 1 0 -0.723757 -2.217219 0.329894 17 16 0 -1.720036 0.000052 0.148006 18 8 0 -2.907044 0.000167 -0.677042 19 8 0 -1.867995 -0.000067 1.585658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439034 1.391286 0.000000 4 C 2.792267 2.410987 1.403507 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439034 2.822020 2.430364 1.403507 7 C 1.492420 2.453300 3.751245 4.278058 3.818714 8 C 2.453300 1.492420 2.558959 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089471 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430465 3.910298 3.415284 2.165863 13 H 2.166072 3.098976 4.361140 4.851415 4.326422 14 H 3.098976 2.166072 3.045097 4.326422 4.851416 15 H 3.318085 2.168744 2.796094 4.138006 4.827972 16 H 2.168744 3.318085 4.509125 4.827972 4.138006 17 S 2.573245 2.573245 3.907667 4.884194 4.884194 18 O 3.716704 3.716704 5.051506 6.099004 6.099004 19 O 3.259691 3.259692 4.387133 5.268391 5.268390 6 7 8 9 10 6 C 0.000000 7 C 2.558959 0.000000 8 C 3.751245 2.666022 0.000000 9 H 3.910298 4.611129 2.817131 0.000000 10 H 3.416257 5.366677 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366677 4.312863 2.484062 12 H 1.088294 2.817131 4.611129 4.998564 4.312863 13 H 3.045097 1.108243 3.230530 5.203443 5.927819 14 H 4.361140 3.230531 1.108243 3.132311 5.153579 15 H 4.509125 3.612362 1.107637 2.698007 4.873936 16 H 2.796094 1.107637 3.612362 5.426329 5.896666 17 S 3.907667 1.783047 1.783047 4.423866 5.900108 18 O 5.051506 2.654906 2.654906 5.462417 7.111814 19 O 4.387132 2.639481 2.639481 4.852015 6.215700 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153580 3.132312 0.000000 14 H 5.927819 5.203444 3.453882 0.000000 15 H 5.896665 5.426329 4.286266 1.748159 0.000000 16 H 4.873936 2.698006 1.748159 4.286266 4.434435 17 S 5.900108 4.423865 2.435975 2.435975 2.437610 18 O 7.111814 5.462418 2.756015 2.756015 3.270698 19 O 6.215699 4.852013 3.544005 3.544005 2.793204 16 17 18 19 16 H 0.000000 17 S 2.437610 0.000000 18 O 3.270698 1.445577 0.000000 19 O 2.793204 1.445246 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054563 0.6942347 0.6178417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0097976903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982997979034E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120166 -0.000003629 0.000569331 2 6 0.000120166 0.000003520 0.000569334 3 6 0.000196859 -0.000029698 -0.000119495 4 6 0.000276853 0.000011089 -0.000882681 5 6 0.000276854 -0.000010958 -0.000882691 6 6 0.000196863 0.000029703 -0.000119502 7 6 0.000123857 -0.000084943 0.000999255 8 6 0.000123863 0.000084760 0.000999264 9 1 0.000016005 -0.000002560 -0.000010943 10 1 0.000018269 -0.000003739 -0.000127413 11 1 0.000018269 0.000003760 -0.000127414 12 1 0.000016006 0.000002561 -0.000010944 13 1 0.000020102 -0.000060859 0.000123047 14 1 0.000020106 0.000060836 0.000123056 15 1 0.000019181 -0.000045091 0.000124530 16 1 0.000019184 0.000045069 0.000124539 17 16 -0.000462109 0.000000005 0.000151621 18 8 0.000824272 0.000000080 -0.001333739 19 8 -0.001944765 0.000000096 -0.000169156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944765 RMS 0.000442337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008588739 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.40756 # 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 0.719070 -0.710977 -0.260752 2 6 0 0.719123 0.710968 -0.260630 3 6 0 1.915216 1.410833 -0.136106 4 6 0 3.115538 0.697421 0.005147 5 6 0 3.115485 -0.697655 0.005027 6 6 0 1.915111 -1.410953 -0.136349 7 6 0 -0.635742 -1.333855 -0.320014 8 6 0 -0.635642 1.333957 -0.319783 9 1 0 1.921643 2.499113 -0.133520 10 1 0 4.052031 1.241898 0.121197 11 1 0 4.051938 -1.242222 0.120984 12 1 0 1.921456 -2.499234 -0.133949 13 1 0 -0.862474 -1.736104 -1.327600 14 1 0 -0.862345 1.736398 -1.327300 15 1 0 -0.721067 2.213074 0.348782 16 1 0 -0.721233 -2.213081 0.348399 17 16 0 -1.721828 0.000052 0.148594 18 8 0 -2.900278 0.000168 -0.688792 19 8 0 -1.884753 -0.000067 1.584652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438930 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395076 0.000000 6 C 1.391386 2.438930 2.821786 2.430285 1.403453 7 C 1.492315 2.453668 3.751602 4.278307 3.818653 8 C 2.453668 1.492315 2.558618 3.818653 4.278307 9 H 3.430313 2.158627 1.088302 2.165804 3.415227 10 H 3.881783 3.396462 2.158871 1.089469 2.156961 11 H 3.396462 3.881783 3.416193 2.156961 1.089469 12 H 2.158627 3.430313 3.910072 3.415227 2.165804 13 H 2.165718 3.102909 4.363306 4.850035 4.321856 14 H 3.102909 2.165718 3.039701 4.321856 4.850035 15 H 3.315962 2.168375 2.797981 4.139423 4.828006 16 H 2.168375 3.315962 4.507589 4.828006 4.139423 17 S 2.575094 2.575094 3.911451 4.889479 4.889479 18 O 3.713304 3.713304 5.048210 6.095716 6.095716 19 O 3.269679 3.269679 4.403568 5.290012 5.290012 6 7 8 9 10 6 C 0.000000 7 C 2.558618 0.000000 8 C 3.751602 2.667812 0.000000 9 H 3.910072 4.611577 2.816379 0.000000 10 H 3.416193 5.366972 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366972 4.312832 2.484120 12 H 1.088302 2.816379 4.611577 4.998347 4.312832 13 H 3.039701 1.108351 3.239202 5.207130 5.926203 14 H 4.363307 3.239202 1.108351 3.123689 5.147210 15 H 4.507589 3.610439 1.107756 2.701546 4.876212 16 H 2.797981 1.107756 3.610439 5.424187 5.896825 17 S 3.911451 1.782829 1.782829 4.427164 5.905962 18 O 5.048210 2.654004 2.654004 5.459302 7.108627 19 O 4.403567 2.639464 2.639464 4.866895 6.239357 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147210 3.123690 0.000000 14 H 5.926203 5.207131 3.472503 0.000000 15 H 5.896825 5.424187 4.292582 1.748265 0.000000 16 H 4.876212 2.701546 1.748265 4.292583 4.426155 17 S 5.905961 4.427163 2.435544 2.435544 2.437020 18 O 7.108627 5.459302 2.752337 2.752337 3.274519 19 O 6.239357 4.866893 3.541199 3.541199 2.789181 16 17 18 19 16 H 0.000000 17 S 2.437020 0.000000 18 O 3.274519 1.445669 0.000000 19 O 2.789181 1.445271 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069943 0.6930792 0.6167213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9439370916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985245899531E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114724 -0.000004080 0.000543592 2 6 0.000114724 0.000003977 0.000543594 3 6 0.000183303 -0.000029011 -0.000116299 4 6 0.000253570 0.000010968 -0.000845634 5 6 0.000253570 -0.000010842 -0.000845642 6 6 0.000183307 0.000029017 -0.000116305 7 6 0.000117923 -0.000080772 0.000963946 8 6 0.000117929 0.000080595 0.000963955 9 1 0.000014880 -0.000002503 -0.000010624 10 1 0.000015736 -0.000003709 -0.000121877 11 1 0.000015736 0.000003729 -0.000121878 12 1 0.000014881 0.000002503 -0.000010625 13 1 0.000019168 -0.000058070 0.000120310 14 1 0.000019172 0.000058047 0.000120319 15 1 0.000018533 -0.000045104 0.000119397 16 1 0.000018536 0.000045083 0.000119406 17 16 -0.000432005 0.000000005 0.000146061 18 8 0.000815767 0.000000075 -0.001268933 19 8 -0.001859455 0.000000092 -0.000182763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859455 RMS 0.000423990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009041328 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.65184 # 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 0.720241 -0.710899 -0.254276 2 6 0 0.720294 0.710889 -0.254153 3 6 0 1.917318 1.410719 -0.137518 4 6 0 3.118644 0.697439 -0.004943 5 6 0 3.118591 -0.697671 -0.005062 6 6 0 1.917213 -1.410838 -0.137760 7 6 0 -0.634228 -1.334737 -0.308448 8 6 0 -0.634128 1.334838 -0.308217 9 1 0 1.923704 2.499007 -0.135051 10 1 0 4.055971 1.241927 0.104094 11 1 0 4.055878 -1.242249 0.103881 12 1 0 1.923516 -2.499127 -0.135481 13 1 0 -0.860224 -1.745458 -1.312894 14 1 0 -0.860093 1.745749 -1.312592 15 1 0 -0.718531 2.208800 0.367392 16 1 0 -0.718696 -2.208810 0.367010 17 16 0 -1.723560 0.000052 0.149182 18 8 0 -2.893306 0.000169 -0.700470 19 8 0 -1.901464 -0.000066 1.583489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438829 1.391485 0.000000 4 C 2.792475 2.411300 1.403399 0.000000 5 C 2.411300 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438829 2.821557 2.430208 1.403399 7 C 1.492212 2.454030 3.751951 4.278540 3.818580 8 C 2.454030 1.492212 2.558276 3.818580 4.278540 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909851 3.415173 2.165746 13 H 2.165376 3.106865 4.365512 4.848697 4.317320 14 H 3.106865 2.165376 3.034313 4.317320 4.848698 15 H 3.313786 2.168011 2.799923 4.140864 4.828023 16 H 2.168011 3.313786 4.506008 4.828023 4.140864 17 S 2.576896 2.576896 3.915121 4.894593 4.894593 18 O 3.709775 3.709775 5.044668 6.092084 6.092084 19 O 3.279634 3.279634 4.419873 5.311413 5.311413 6 7 8 9 10 6 C 0.000000 7 C 2.558276 0.000000 8 C 3.751951 2.669575 0.000000 9 H 3.909851 4.612014 2.815631 0.000000 10 H 3.416131 5.367249 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367249 4.312801 2.484176 12 H 1.088309 2.815631 4.612014 4.998134 4.312801 13 H 3.034314 1.108457 3.247879 5.210858 5.924634 14 H 4.365513 3.247879 1.108457 3.115048 5.140868 15 H 4.506008 3.608396 1.107872 2.705193 4.878528 16 H 2.799923 1.107872 3.608396 5.421981 5.896962 17 S 3.915121 1.782619 1.782619 4.430361 5.911622 18 O 5.044668 2.653128 2.653128 5.455958 7.105051 19 O 4.419872 2.639443 2.639443 4.881665 6.262762 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140868 3.115049 0.000000 14 H 5.924635 5.210859 3.491207 0.000000 15 H 5.896962 5.421981 4.298790 1.748371 0.000000 16 H 4.878528 2.705193 1.748371 4.298790 4.417610 17 S 5.911621 4.430361 2.435122 2.435122 2.436446 18 O 7.105051 5.455958 2.748764 2.748763 3.278419 19 O 6.262761 4.881664 3.538306 3.538306 2.785195 16 17 18 19 16 H 0.000000 17 S 2.436446 0.000000 18 O 3.278419 1.445758 0.000000 19 O 2.785195 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084626 0.6919623 0.6156384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8801866239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987401079370E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109390 -0.000004549 0.000518550 2 6 0.000109389 0.000004450 0.000518552 3 6 0.000170311 -0.000028342 -0.000113002 4 6 0.000231495 0.000010845 -0.000809340 5 6 0.000231495 -0.000010723 -0.000809348 6 6 0.000170314 0.000028349 -0.000113005 7 6 0.000112078 -0.000076609 0.000928859 8 6 0.000112083 0.000076439 0.000928868 9 1 0.000013802 -0.000002450 -0.000010299 10 1 0.000013346 -0.000003679 -0.000116471 11 1 0.000013346 0.000003698 -0.000116471 12 1 0.000013802 0.000002451 -0.000010299 13 1 0.000018277 -0.000055283 0.000117567 14 1 0.000018282 0.000055261 0.000117575 15 1 0.000017886 -0.000045066 0.000114256 16 1 0.000017890 0.000045046 0.000114265 17 16 -0.000403311 0.000000004 0.000140527 18 8 0.000805882 0.000000070 -0.001205615 19 8 -0.001775757 0.000000089 -0.000195169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775757 RMS 0.000406028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009534922 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.89612 # 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 0.721399 -0.710822 -0.247828 2 6 0 0.721453 0.710811 -0.247706 3 6 0 1.919352 1.410607 -0.138948 4 6 0 3.121613 0.697457 -0.015020 5 6 0 3.121561 -0.697688 -0.015140 6 6 0 1.919246 -1.410727 -0.139191 7 6 0 -0.632721 -1.335604 -0.296819 8 6 0 -0.632621 1.335703 -0.296588 9 1 0 1.925695 2.498903 -0.136600 10 1 0 4.059719 1.241956 0.087032 11 1 0 4.059626 -1.242275 0.086819 12 1 0 1.925508 -2.499023 -0.137030 13 1 0 -0.858015 -1.754849 -1.298009 14 1 0 -0.857884 1.755138 -1.297706 15 1 0 -0.715983 2.204392 0.386102 16 1 0 -0.716148 -2.204406 0.385721 17 16 0 -1.725233 0.000052 0.149771 18 8 0 -2.886131 0.000170 -0.712074 19 8 0 -1.918125 -0.000065 1.582169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792576 2.411450 1.403344 0.000000 5 C 2.411450 2.792576 2.430133 1.395145 0.000000 6 C 1.391584 2.438731 2.821334 2.430133 1.403344 7 C 1.492111 2.454387 3.752290 4.278759 3.818496 8 C 2.454387 1.492111 2.557934 3.818496 4.278759 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881991 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881991 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.165046 3.110842 4.367757 4.847403 4.312815 14 H 3.110842 2.165046 3.028937 4.312815 4.847403 15 H 3.311557 2.167653 2.801921 4.142330 4.828024 16 H 2.167653 3.311558 4.504382 4.828024 4.142330 17 S 2.578650 2.578650 3.918677 4.899536 4.899536 18 O 3.706118 3.706118 5.040880 6.088110 6.088110 19 O 3.289552 3.289553 4.436042 5.332590 5.332589 6 7 8 9 10 6 C 0.000000 7 C 2.557934 0.000000 8 C 3.752290 2.671307 0.000000 9 H 3.909636 4.612440 2.814891 0.000000 10 H 3.416069 5.367509 4.708928 2.486762 0.000000 11 H 2.158861 4.708928 5.367509 4.312770 2.484230 12 H 1.088317 2.814891 4.612440 4.997926 4.312770 13 H 3.028938 1.108561 3.256556 5.214625 5.923115 14 H 4.367758 3.256556 1.108561 3.106391 5.134557 15 H 4.504382 3.606229 1.107987 2.708951 4.880887 16 H 2.801921 1.107987 3.606229 5.419711 5.897078 17 S 3.918676 1.782415 1.782415 4.433457 5.917088 18 O 5.040880 2.652279 2.652279 5.452385 7.101087 19 O 4.436041 2.639418 2.639418 4.896321 6.285910 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134557 3.106392 0.000000 14 H 5.923115 5.214626 3.509987 0.000000 15 H 5.897078 5.419710 4.304880 1.748478 0.000000 16 H 4.880887 2.708951 1.748478 4.304881 4.408798 17 S 5.917088 4.433457 2.434709 2.434709 2.435889 18 O 7.101087 5.452385 2.745299 2.745298 3.282397 19 O 6.285909 4.896320 3.535326 3.535326 2.781251 16 17 18 19 16 H 0.000000 17 S 2.435889 0.000000 18 O 3.282397 1.445842 0.000000 19 O 2.781250 1.445328 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098627 0.6908837 0.6145927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8185498935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989465336970E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104159 -0.000005004 0.000494196 2 6 0.000104159 0.000004910 0.000494198 3 6 0.000157872 -0.000027691 -0.000109614 4 6 0.000210590 0.000010719 -0.000773801 5 6 0.000210590 -0.000010601 -0.000773808 6 6 0.000157874 0.000027698 -0.000109616 7 6 0.000106363 -0.000072517 0.000894008 8 6 0.000106368 0.000072354 0.000894016 9 1 0.000012771 -0.000002398 -0.000009967 10 1 0.000011094 -0.000003650 -0.000111190 11 1 0.000011094 0.000003668 -0.000111190 12 1 0.000012771 0.000002399 -0.000009967 13 1 0.000017430 -0.000052490 0.000114794 14 1 0.000017434 0.000052468 0.000114803 15 1 0.000017239 -0.000044978 0.000109124 16 1 0.000017242 0.000044959 0.000109132 17 16 -0.000375992 0.000000003 0.000135010 18 8 0.000794643 0.000000067 -0.001143802 19 8 -0.001693701 0.000000086 -0.000206326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693701 RMS 0.000388446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010065464 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.14040 # 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 0.722544 -0.710747 -0.241408 2 6 0 0.722597 0.710735 -0.241285 3 6 0 1.921317 1.410498 -0.140397 4 6 0 3.124447 0.697475 -0.025084 5 6 0 3.124395 -0.697705 -0.025204 6 6 0 1.921211 -1.410618 -0.140639 7 6 0 -0.631220 -1.336456 -0.285128 8 6 0 -0.631120 1.336552 -0.284897 9 1 0 1.927616 2.498802 -0.138166 10 1 0 4.063275 1.241983 0.070013 11 1 0 4.063182 -1.242299 0.069800 12 1 0 1.927429 -2.498922 -0.138595 13 1 0 -0.855849 -1.764273 -1.282947 14 1 0 -0.855718 1.764559 -1.282643 15 1 0 -0.713426 2.199849 0.404906 16 1 0 -0.713590 -2.199866 0.404526 17 16 0 -1.726847 0.000052 0.150360 18 8 0 -2.878753 0.000170 -0.723600 19 8 0 -1.934733 -0.000064 1.580692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792673 2.411597 1.403289 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821116 2.430059 1.403289 7 C 1.492012 2.454737 3.752619 4.278964 3.818404 8 C 2.454737 1.492012 2.557593 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165633 3.415068 10 H 3.882090 3.396949 2.158855 1.089464 2.157070 11 H 3.396949 3.882090 3.416007 2.157070 1.089464 12 H 2.158677 3.429878 3.909425 3.415068 2.165633 13 H 2.164728 3.114838 4.370040 4.846152 4.308344 14 H 3.114839 2.164728 3.023575 4.308344 4.846152 15 H 3.309275 2.167300 2.803979 4.143825 4.828010 16 H 2.167300 3.309276 4.502711 4.828010 4.143825 17 S 2.580356 2.580356 3.922117 4.904308 4.904308 18 O 3.702331 3.702330 5.036846 6.083795 6.083795 19 O 3.299430 3.299430 4.452073 5.353539 5.353539 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752619 2.673008 0.000000 9 H 3.909425 4.612856 2.814158 0.000000 10 H 3.416007 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312740 2.484283 12 H 1.088324 2.814158 4.612856 4.997724 4.312740 13 H 3.023575 1.108661 3.265230 5.218430 5.921644 14 H 4.370040 3.265230 1.108661 3.097723 5.128280 15 H 4.502711 3.603936 1.108100 2.712822 4.883291 16 H 2.803979 1.108100 3.603936 5.417376 5.897175 17 S 3.922117 1.782218 1.782218 4.436452 5.922362 18 O 5.036846 2.651457 2.651457 5.448584 7.096737 19 O 4.452072 2.639388 2.639389 4.910860 6.308798 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128280 3.097723 0.000000 14 H 5.921645 5.218431 3.528832 0.000000 15 H 5.897175 5.417376 4.310847 1.748584 0.000000 16 H 4.883291 2.712821 1.748584 4.310847 4.399715 17 S 5.922362 4.436451 2.434307 2.434307 2.435349 18 O 7.096737 5.448585 2.741946 2.741946 3.286450 19 O 6.308798 4.910859 3.532259 3.532259 2.777352 16 17 18 19 16 H 0.000000 17 S 2.435349 0.000000 18 O 3.286450 1.445922 0.000000 19 O 2.777352 1.445360 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111966 0.6898433 0.6135841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7590275467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991440480203E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099043 -0.000005455 0.000470516 2 6 0.000099043 0.000005366 0.000470518 3 6 0.000145977 -0.000027057 -0.000106145 4 6 0.000190826 0.000010587 -0.000739007 5 6 0.000190826 -0.000010474 -0.000739012 6 6 0.000145979 0.000027064 -0.000106146 7 6 0.000100771 -0.000068500 0.000859402 8 6 0.000100776 0.000068344 0.000859411 9 1 0.000011787 -0.000002348 -0.000009629 10 1 0.000008977 -0.000003622 -0.000106032 11 1 0.000008977 0.000003640 -0.000106033 12 1 0.000011788 0.000002348 -0.000009629 13 1 0.000016624 -0.000049695 0.000111993 14 1 0.000016628 0.000049674 0.000112001 15 1 0.000016591 -0.000044838 0.000104005 16 1 0.000016594 0.000044819 0.000104013 17 16 -0.000350025 0.000000003 0.000129529 18 8 0.000782110 0.000000062 -0.001083489 19 8 -0.001613290 0.000000083 -0.000216266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613290 RMS 0.000371237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010636598 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.38468 # 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 0.723675 -0.710674 -0.235015 2 6 0 0.723728 0.710660 -0.234893 3 6 0 1.923213 1.410392 -0.141862 4 6 0 3.127145 0.697494 -0.035135 5 6 0 3.127093 -0.697721 -0.035255 6 6 0 1.923107 -1.410512 -0.142105 7 6 0 -0.629727 -1.337289 -0.273378 8 6 0 -0.629627 1.337384 -0.273147 9 1 0 1.929467 2.498703 -0.139747 10 1 0 4.066642 1.242010 0.053036 11 1 0 4.066549 -1.242323 0.052822 12 1 0 1.929280 -2.498823 -0.140177 13 1 0 -0.853725 -1.773726 -1.267709 14 1 0 -0.853592 1.774009 -1.267403 15 1 0 -0.710859 2.195169 0.423800 16 1 0 -0.711023 -2.195190 0.423421 17 16 0 -1.728402 0.000052 0.150949 18 8 0 -2.871172 0.000171 -0.735047 19 8 0 -1.951284 -0.000063 1.579056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792768 2.411740 1.403235 0.000000 5 C 2.411740 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820904 2.429987 1.403235 7 C 1.491916 2.455080 3.752939 4.279157 3.818304 8 C 2.455080 1.491916 2.557255 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.164423 3.118852 4.372359 4.844944 4.303909 14 H 3.118853 2.164423 3.018228 4.303909 4.844945 15 H 3.306940 2.166953 2.806097 4.145350 4.827983 16 H 2.166953 3.306940 4.500996 4.827984 4.145350 17 S 2.582011 2.582011 3.925441 4.908909 4.908909 18 O 3.698413 3.698413 5.032565 6.079140 6.079140 19 O 3.309264 3.309264 4.467961 5.374258 5.374257 6 7 8 9 10 6 C 0.000000 7 C 2.557255 0.000000 8 C 3.752939 2.674673 0.000000 9 H 3.909221 4.613260 2.813436 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813436 4.613260 4.997526 4.312712 13 H 3.018229 1.108759 3.273893 5.222270 5.920223 14 H 4.372359 3.273893 1.108759 3.089047 5.122039 15 H 4.500996 3.601514 1.108211 2.716807 4.885744 16 H 2.806097 1.108211 3.601514 5.414977 5.897255 17 S 3.925441 1.782028 1.782028 4.439344 5.927444 18 O 5.032566 2.650663 2.650663 5.444555 7.092003 19 O 4.467960 2.639356 2.639356 4.925277 6.331424 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122040 3.089047 0.000000 14 H 5.920223 5.222270 3.547734 0.000000 15 H 5.897255 5.414977 4.316682 1.748690 0.000000 16 H 4.885744 2.716807 1.748690 4.316682 4.390359 17 S 5.927444 4.439344 2.433914 2.433914 2.434827 18 O 7.092003 5.444555 2.738710 2.738709 3.290577 19 O 6.331423 4.925276 3.529105 3.529106 2.773503 16 17 18 19 16 H 0.000000 17 S 2.434827 0.000000 18 O 3.290577 1.445999 0.000000 19 O 2.773503 1.445395 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124657 0.6888410 0.6126124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7016197483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993328277422E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094056 -0.000005922 0.000447495 2 6 0.000094056 0.000005837 0.000447497 3 6 0.000134601 -0.000026442 -0.000102608 4 6 0.000172177 0.000010433 -0.000704945 5 6 0.000172176 -0.000010324 -0.000704947 6 6 0.000134603 0.000026449 -0.000102605 7 6 0.000095296 -0.000064554 0.000825059 8 6 0.000095301 0.000064404 0.000825068 9 1 0.000010851 -0.000002299 -0.000009286 10 1 0.000006988 -0.000003594 -0.000100999 11 1 0.000006988 0.000003611 -0.000100998 12 1 0.000010851 0.000002300 -0.000009285 13 1 0.000015858 -0.000046902 0.000109163 14 1 0.000015861 0.000046882 0.000109171 15 1 0.000015944 -0.000044645 0.000098903 16 1 0.000015947 0.000044627 0.000098910 17 16 -0.000325377 0.000000001 0.000124087 18 8 0.000768350 0.000000060 -0.001024655 19 8 -0.001534527 0.000000079 -0.000225024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534527 RMS 0.000354396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253920 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.62896 # 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 0.724791 -0.710602 -0.228649 2 6 0 0.724844 0.710587 -0.228526 3 6 0 1.925038 1.410289 -0.143345 4 6 0 3.129707 0.697512 -0.045173 5 6 0 3.129655 -0.697738 -0.045293 6 6 0 1.924933 -1.410409 -0.143587 7 6 0 -0.628240 -1.338104 -0.261569 8 6 0 -0.628140 1.338197 -0.261338 9 1 0 1.931248 2.498607 -0.141343 10 1 0 4.069820 1.242036 0.036100 11 1 0 4.069727 -1.242346 0.035887 12 1 0 1.931061 -2.498727 -0.141773 13 1 0 -0.851641 -1.783201 -1.252295 14 1 0 -0.851507 1.783481 -1.251987 15 1 0 -0.708284 2.190352 0.442778 16 1 0 -0.708448 -2.190375 0.442399 17 16 0 -1.729898 0.000052 0.151538 18 8 0 -2.863390 0.000172 -0.746413 19 8 0 -1.967777 -0.000063 1.577261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792861 2.411878 1.403181 0.000000 5 C 2.411878 2.792861 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820698 2.429917 1.403181 7 C 1.491823 2.455416 3.753249 4.279338 3.818196 8 C 2.455416 1.491823 2.556920 3.818196 4.279338 9 H 3.429604 2.158710 1.088337 2.165525 3.414971 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414971 2.165525 13 H 2.164130 3.122881 4.374711 4.843781 4.299512 14 H 3.122882 2.164130 3.012900 4.299512 4.843781 15 H 3.304550 2.166612 2.808278 4.146908 4.827945 16 H 2.166612 3.304550 4.499237 4.827946 4.146908 17 S 2.583615 2.583615 3.928649 4.913340 4.913340 18 O 3.694363 3.694363 5.028038 6.074145 6.074145 19 O 3.319050 3.319050 4.483702 5.394743 5.394742 6 7 8 9 10 6 C 0.000000 7 C 2.556920 0.000000 8 C 3.753249 2.676301 0.000000 9 H 3.909022 4.613653 2.812724 0.000000 10 H 3.415888 5.368194 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368194 4.312683 2.484382 12 H 1.088337 2.812724 4.613653 4.997335 4.312683 13 H 3.012900 1.108854 3.282541 5.226143 5.918851 14 H 4.374712 3.282541 1.108854 3.080367 5.115838 15 H 4.499237 3.598960 1.108319 2.720910 4.888249 16 H 2.808278 1.108319 3.598960 5.412514 5.897319 17 S 3.928649 1.781844 1.781844 4.442133 5.932334 18 O 5.028038 2.649896 2.649896 5.440298 7.086886 19 O 4.483702 2.639320 2.639320 4.939569 6.353783 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115838 3.080368 0.000000 14 H 5.918851 5.226143 3.566683 0.000000 15 H 5.897319 5.412514 4.322377 1.748795 0.000000 16 H 4.888249 2.720909 1.748795 4.322378 4.380727 17 S 5.932334 4.442133 2.433531 2.433531 2.434323 18 O 7.086886 5.440298 2.735593 2.735593 3.294775 19 O 6.353783 4.939569 3.525866 3.525866 2.769709 16 17 18 19 16 H 0.000000 17 S 2.434323 0.000000 18 O 3.294775 1.446071 0.000000 19 O 2.769709 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136718 0.6878768 0.6116775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6463270858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995130463594E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089169 -0.000006327 0.000425108 2 6 0.000089170 0.000006247 0.000425108 3 6 0.000123810 -0.000025849 -0.000098991 4 6 0.000154571 0.000010329 -0.000671611 5 6 0.000154571 -0.000010225 -0.000671618 6 6 0.000123812 0.000025856 -0.000098991 7 6 0.000089955 -0.000060710 0.000790989 8 6 0.000089960 0.000060567 0.000790997 9 1 0.000009958 -0.000002251 -0.000008938 10 1 0.000005125 -0.000003568 -0.000096080 11 1 0.000005125 0.000003584 -0.000096082 12 1 0.000009959 0.000002252 -0.000008940 13 1 0.000015126 -0.000044113 0.000106302 14 1 0.000015130 0.000044092 0.000106309 15 1 0.000015297 -0.000044395 0.000093822 16 1 0.000015300 0.000044379 0.000093831 17 16 -0.000302038 0.000000002 0.000118670 18 8 0.000753409 0.000000053 -0.000967301 19 8 -0.001457410 0.000000078 -0.000232585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457410 RMS 0.000337915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011918598 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.87325 # 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 0.725891 -0.710532 -0.222308 2 6 0 0.725944 0.710516 -0.222186 3 6 0 1.926793 1.410190 -0.144843 4 6 0 3.132135 0.697530 -0.055197 5 6 0 3.132082 -0.697755 -0.055317 6 6 0 1.926688 -1.410309 -0.145086 7 6 0 -0.626762 -1.338900 -0.249705 8 6 0 -0.626661 1.338990 -0.249474 9 1 0 1.932957 2.498514 -0.142954 10 1 0 4.072810 1.242060 0.019206 11 1 0 4.072717 -1.242368 0.018992 12 1 0 1.932770 -2.498634 -0.143384 13 1 0 -0.849597 -1.792695 -1.236707 14 1 0 -0.849463 1.792972 -1.236398 15 1 0 -0.705703 2.185395 0.461832 16 1 0 -0.705867 -2.185422 0.461455 17 16 0 -1.731335 0.000052 0.152127 18 8 0 -2.855408 0.000172 -0.757695 19 8 0 -1.984207 -0.000062 1.575305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412013 1.403128 0.000000 5 C 2.412013 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820498 2.429849 1.403128 7 C 1.491733 2.455743 3.753549 4.279507 3.818083 8 C 2.455743 1.491733 2.556589 3.818083 4.279507 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.163850 3.126924 4.377097 4.842662 4.295154 14 H 3.126924 2.163850 3.007592 4.295154 4.842662 15 H 3.302106 2.166279 2.810522 4.148501 4.827898 16 H 2.166279 3.302106 4.497435 4.827898 4.148501 17 S 2.585167 2.585167 3.931740 4.917600 4.917600 18 O 3.690182 3.690182 5.023265 6.068812 6.068812 19 O 3.328785 3.328786 4.499293 5.414991 5.414990 6 7 8 9 10 6 C 0.000000 7 C 2.556589 0.000000 8 C 3.753549 2.677890 0.000000 9 H 3.908829 4.614033 2.812026 0.000000 10 H 3.415830 5.368393 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484429 12 H 1.088344 2.812026 4.614033 4.997149 4.312656 13 H 3.007593 1.108945 3.291167 5.230046 5.917529 14 H 4.377098 3.291167 1.108945 3.071688 5.109679 15 H 4.497435 3.596272 1.108425 2.725131 4.890807 16 H 2.810522 1.108425 3.596272 5.409988 5.897370 17 S 3.931740 1.781668 1.781668 4.444820 5.937032 18 O 5.023265 2.649157 2.649157 5.435813 7.081389 19 O 4.499293 2.639281 2.639281 4.953733 6.375874 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109679 3.071689 0.000000 14 H 5.917529 5.230047 3.585668 0.000000 15 H 5.897370 5.409987 4.327927 1.748899 0.000000 16 H 4.890807 2.725130 1.748899 4.327927 4.370818 17 S 5.937032 4.444820 2.433159 2.433159 2.433838 18 O 7.081389 5.435813 2.732601 2.732601 3.299042 19 O 6.375874 4.953733 3.522540 3.522540 2.765975 16 17 18 19 16 H 0.000000 17 S 2.433838 0.000000 18 O 3.299042 1.446138 0.000000 19 O 2.765975 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148166 0.6869504 0.6107793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5931495938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996848737190E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084405 -0.000006723 0.000403329 2 6 0.000084405 0.000006646 0.000403333 3 6 0.000113532 -0.000025275 -0.000095317 4 6 0.000138000 0.000010223 -0.000638992 5 6 0.000138000 -0.000010123 -0.000638995 6 6 0.000113534 0.000025283 -0.000095318 7 6 0.000084737 -0.000056967 0.000757199 8 6 0.000084740 0.000056829 0.000757206 9 1 0.000009113 -0.000002205 -0.000008590 10 1 0.000003382 -0.000003541 -0.000091282 11 1 0.000003382 0.000003557 -0.000091281 12 1 0.000009114 0.000002206 -0.000008590 13 1 0.000014457 -0.000041328 0.000103414 14 1 0.000014460 0.000041309 0.000103420 15 1 0.000014652 -0.000044092 0.000088769 16 1 0.000014656 0.000044075 0.000088777 17 16 -0.000279943 0.000000001 0.000113281 18 8 0.000737315 0.000000049 -0.000911424 19 8 -0.001381940 0.000000075 -0.000238941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381940 RMS 0.000321785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012636357 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.11753 # 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 0.726975 -0.710464 -0.215992 2 6 0 0.727028 0.710447 -0.215870 3 6 0 1.928477 1.410093 -0.146356 4 6 0 3.134427 0.697548 -0.065208 5 6 0 3.134375 -0.697771 -0.065328 6 6 0 1.928371 -1.410212 -0.146599 7 6 0 -0.625291 -1.339675 -0.237786 8 6 0 -0.625190 1.339762 -0.237554 9 1 0 1.934595 2.498425 -0.144578 10 1 0 4.075613 1.242084 0.002352 11 1 0 4.075520 -1.242389 0.002139 12 1 0 1.934408 -2.498544 -0.145008 13 1 0 -0.847591 -1.802202 -1.220947 14 1 0 -0.847457 1.802477 -1.220636 15 1 0 -0.703116 2.180299 0.480959 16 1 0 -0.703279 -2.180330 0.480582 17 16 0 -1.732712 0.000052 0.152714 18 8 0 -2.847228 0.000173 -0.768891 19 8 0 -2.000572 -0.000061 1.573189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412143 1.403076 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820305 2.429783 1.403076 7 C 1.491645 2.456063 3.753839 4.279665 3.817966 8 C 2.456063 1.491645 2.556263 3.817966 4.279665 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429345 3.908642 3.414882 2.165422 13 H 2.163582 3.130976 4.379514 4.841586 4.290837 14 H 3.130977 2.163582 3.002307 4.290837 4.841586 15 H 3.299608 2.165953 2.812832 4.150131 4.827841 16 H 2.165953 3.299608 4.495590 4.827841 4.150131 17 S 2.586666 2.586666 3.934713 4.921690 4.921690 18 O 3.685869 3.685869 5.018244 6.063142 6.063142 19 O 3.338466 3.338466 4.514730 5.434999 5.434998 6 7 8 9 10 6 C 0.000000 7 C 2.556263 0.000000 8 C 3.753839 2.679437 0.000000 9 H 3.908642 4.614402 2.811342 0.000000 10 H 3.415774 5.368579 4.707935 2.486753 0.000000 11 H 2.158828 4.707935 5.368579 4.312630 2.484473 12 H 1.088350 2.811342 4.614402 4.996969 4.312630 13 H 3.002308 1.109034 3.299768 5.233978 5.916256 14 H 4.379514 3.299768 1.109034 3.063014 5.103563 15 H 4.495590 3.593448 1.108529 2.729472 4.893421 16 H 2.812832 1.108529 3.593448 5.407397 5.897409 17 S 3.934713 1.781499 1.781499 4.447403 5.941540 18 O 5.018245 2.648446 2.648446 5.431101 7.075513 19 O 4.514730 2.639240 2.639240 4.967765 6.397693 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103563 3.063014 0.000000 14 H 5.916256 5.233978 3.604679 0.000000 15 H 5.897409 5.407397 4.333322 1.749002 0.000000 16 H 4.893421 2.729472 1.749002 4.333322 4.360629 17 S 5.941540 4.447403 2.432798 2.432798 2.433371 18 O 7.075513 5.431101 2.729736 2.729735 3.303375 19 O 6.397693 4.967764 3.519129 3.519129 2.762305 16 17 18 19 16 H 0.000000 17 S 2.433371 0.000000 18 O 3.303375 1.446202 0.000000 19 O 2.762305 1.445509 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159015 0.6860618 0.6099177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5420875277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998484757267E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079813 -0.000007190 0.000382174 2 6 0.000079814 0.000007117 0.000382174 3 6 0.000103698 -0.000024721 -0.000091605 4 6 0.000122478 0.000010047 -0.000607057 5 6 0.000122478 -0.000009951 -0.000607062 6 6 0.000103700 0.000024729 -0.000091600 7 6 0.000079632 -0.000053292 0.000723694 8 6 0.000079636 0.000053161 0.000723701 9 1 0.000008312 -0.000002162 -0.000008238 10 1 0.000001754 -0.000003516 -0.000086598 11 1 0.000001754 0.000003531 -0.000086598 12 1 0.000008312 0.000002163 -0.000008237 13 1 0.000013800 -0.000038564 0.000100498 14 1 0.000013802 0.000038545 0.000100504 15 1 0.000014010 -0.000043732 0.000083741 16 1 0.000014013 0.000043716 0.000083748 17 16 -0.000259010 0.000000000 0.000107944 18 8 0.000720113 0.000000047 -0.000856996 19 8 -0.001308109 0.000000071 -0.000244187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308109 RMS 0.000305998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013417811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.36181 # 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 0.728043 -0.710398 -0.209701 2 6 0 0.728096 0.710380 -0.209579 3 6 0 1.930089 1.410000 -0.147884 4 6 0 3.136584 0.697565 -0.075204 5 6 0 3.136532 -0.697787 -0.075324 6 6 0 1.929983 -1.410119 -0.148126 7 6 0 -0.623828 -1.340427 -0.225814 8 6 0 -0.623728 1.340513 -0.225582 9 1 0 1.936161 2.498338 -0.146214 10 1 0 4.078231 1.242107 -0.014461 11 1 0 4.078138 -1.242409 -0.014674 12 1 0 1.935974 -2.498457 -0.146645 13 1 0 -0.845624 -1.811718 -1.205016 14 1 0 -0.845489 1.811989 -1.204703 15 1 0 -0.700525 2.175062 0.500151 16 1 0 -0.700688 -2.175096 0.499775 17 16 0 -1.734031 0.000052 0.153301 18 8 0 -2.838849 0.000174 -0.779999 19 8 0 -2.016868 -0.000060 1.570911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820118 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279813 3.817845 8 C 2.456373 1.491560 2.555943 3.817845 4.279813 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882545 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163327 3.135038 4.381960 4.840554 4.286562 14 H 3.135038 2.163327 2.997047 4.286562 4.840554 15 H 3.297056 2.165634 2.815209 4.151799 4.827778 16 H 2.165634 3.297056 4.493703 4.827778 4.151800 17 S 2.588111 2.588111 3.937568 4.925610 4.925610 18 O 3.681422 3.681422 5.012978 6.057136 6.057136 19 O 3.348088 3.348088 4.530010 5.454763 5.454763 6 7 8 9 10 6 C 0.000000 7 C 2.555943 0.000000 8 C 3.754119 2.680940 0.000000 9 H 3.908462 4.614758 2.810674 0.000000 10 H 3.415718 5.368753 4.707724 2.486753 0.000000 11 H 2.158820 4.707724 5.368753 4.312604 2.484516 12 H 1.088356 2.810674 4.614758 4.996795 4.312604 13 H 2.997048 1.109119 3.308336 5.237935 5.915033 14 H 4.381960 3.308336 1.109119 3.054349 5.097495 15 H 4.493702 3.590484 1.108630 2.733936 4.896094 16 H 2.815209 1.108630 3.590484 5.404744 5.897438 17 S 3.937568 1.781337 1.781337 4.449882 5.945858 18 O 5.012978 2.647763 2.647763 5.426161 7.069260 19 O 4.530010 2.639197 2.639197 4.981661 6.419237 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097495 3.054349 0.000000 14 H 5.915033 5.237935 3.623707 0.000000 15 H 5.897438 5.404744 4.338555 1.749104 0.000000 16 H 4.896094 2.733936 1.749104 4.338556 4.350159 17 S 5.945858 4.449882 2.432447 2.432447 2.432922 18 O 7.069260 5.426161 2.727001 2.727001 3.307772 19 O 6.419237 4.981661 3.515635 3.515635 2.758703 16 17 18 19 16 H 0.000000 17 S 2.432922 0.000000 18 O 3.307772 1.446261 0.000000 19 O 2.758703 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169282 0.6852108 0.6090925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4931398141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004014050 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075314 -0.000007539 0.000361584 2 6 0.000075314 0.000007471 0.000361588 3 6 0.000094472 -0.000024189 -0.000087818 4 6 0.000107876 0.000009965 -0.000575813 5 6 0.000107875 -0.000009875 -0.000575814 6 6 0.000094475 0.000024197 -0.000087817 7 6 0.000074664 -0.000049758 0.000690474 8 6 0.000074667 0.000049633 0.000690481 9 1 0.000007553 -0.000002120 -0.000007881 10 1 0.000000240 -0.000003491 -0.000082031 11 1 0.000000240 0.000003505 -0.000082031 12 1 0.000007553 0.000002121 -0.000007882 13 1 0.000013169 -0.000035806 0.000097550 14 1 0.000013173 0.000035788 0.000097555 15 1 0.000013369 -0.000043314 0.000078748 16 1 0.000013373 0.000043300 0.000078756 17 16 -0.000239294 0.000000000 0.000102691 18 8 0.000701860 0.000000041 -0.000804018 19 8 -0.001235892 0.000000071 -0.000248322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235892 RMS 0.000290545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014260758 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.60609 # 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 0.729093 -0.710334 -0.203433 2 6 0 0.729146 0.710314 -0.203311 3 6 0 1.931628 1.409910 -0.149425 4 6 0 3.138607 0.697583 -0.085186 5 6 0 3.138555 -0.697803 -0.085306 6 6 0 1.931523 -1.410028 -0.149667 7 6 0 -0.622374 -1.341157 -0.213791 8 6 0 -0.622274 1.341240 -0.213560 9 1 0 1.937654 2.498254 -0.147862 10 1 0 4.080663 1.242129 -0.031234 11 1 0 4.080570 -1.242428 -0.031448 12 1 0 1.937467 -2.498373 -0.148293 13 1 0 -0.843694 -1.821236 -1.188916 14 1 0 -0.843558 1.821504 -1.188602 15 1 0 -0.697931 2.169685 0.519402 16 1 0 -0.698094 -2.169722 0.519027 17 16 0 -1.735291 0.000052 0.153886 18 8 0 -2.830274 0.000174 -0.791017 19 8 0 -2.033093 -0.000059 1.568472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819938 2.429657 1.402973 7 C 1.491478 2.456674 3.754389 4.279951 3.817722 8 C 2.456674 1.491478 2.555630 3.817722 4.279951 9 H 3.429103 2.158772 1.088362 2.165325 3.414799 10 H 3.882626 3.397809 2.158812 1.089454 2.157272 11 H 3.397809 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414799 2.165325 13 H 2.163085 3.139107 4.384434 4.839565 4.282332 14 H 3.139107 2.163085 2.991815 4.282332 4.839565 15 H 3.294449 2.165323 2.817653 4.153509 4.827710 16 H 2.165323 3.294449 4.491774 4.827710 4.153509 17 S 2.589500 2.589500 3.940304 4.929360 4.929360 18 O 3.676842 3.676842 5.007466 6.050795 6.050795 19 O 3.357649 3.357649 4.545129 5.474283 5.474282 6 7 8 9 10 6 C 0.000000 7 C 2.555630 0.000000 8 C 3.754389 2.682396 0.000000 9 H 3.908288 4.615102 2.810023 0.000000 10 H 3.415665 5.368915 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368915 4.312580 2.484557 12 H 1.088362 2.810023 4.615102 4.996627 4.312580 13 H 2.991815 1.109201 3.316866 5.241916 5.913858 14 H 4.384434 3.316866 1.109201 3.045697 5.091476 15 H 4.491773 3.587379 1.108728 2.738523 4.898829 16 H 2.817653 1.108728 3.587379 5.402028 5.897459 17 S 3.940304 1.781182 1.781182 4.452257 5.949987 18 O 5.007466 2.647108 2.647108 5.420995 7.062632 19 O 4.545128 2.639153 2.639153 4.995418 6.440504 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091476 3.045697 0.000000 14 H 5.913858 5.241916 3.642740 0.000000 15 H 5.897459 5.402028 4.343621 1.749204 0.000000 16 H 4.898829 2.738523 1.749204 4.343621 4.339407 17 S 5.949987 4.452257 2.432108 2.432108 2.432493 18 O 7.062632 5.420995 2.724401 2.724401 3.312229 19 O 6.440504 4.995418 3.512056 3.512056 2.755176 16 17 18 19 16 H 0.000000 17 S 2.432493 0.000000 18 O 3.312229 1.446316 0.000000 19 O 2.755176 1.445593 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178983 0.6843973 0.6083037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4463067035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151645866 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070976 -0.000007952 0.000341576 2 6 0.000070976 0.000007887 0.000341576 3 6 0.000085675 -0.000023678 -0.000084014 4 6 0.000094255 0.000009821 -0.000545230 5 6 0.000094254 -0.000009734 -0.000545235 6 6 0.000085677 0.000023686 -0.000084010 7 6 0.000069809 -0.000046312 0.000657548 8 6 0.000069813 0.000046193 0.000657555 9 1 0.000006837 -0.000002080 -0.000007526 10 1 -0.000001171 -0.000003467 -0.000077564 11 1 -0.000001171 0.000003481 -0.000077564 12 1 0.000006837 0.000002080 -0.000007526 13 1 0.000012575 -0.000033072 0.000094576 14 1 0.000012577 0.000033055 0.000094581 15 1 0.000012732 -0.000042840 0.000073789 16 1 0.000012735 0.000042826 0.000073796 17 16 -0.000220653 0.000000000 0.000097492 18 8 0.000682556 0.000000039 -0.000752474 19 8 -0.001165290 0.000000066 -0.000251347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165290 RMS 0.000275416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015178106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.85037 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730125 -0.710272 -0.197188 2 6 0 0.730178 0.710252 -0.197065 3 6 0 1.933095 1.409823 -0.150978 4 6 0 3.140496 0.697600 -0.095154 5 6 0 3.140444 -0.697818 -0.095274 6 6 0 1.932990 -1.409942 -0.151221 7 6 0 -0.620929 -1.341862 -0.201720 8 6 0 -0.620828 1.341943 -0.201488 9 1 0 1.939075 2.498173 -0.149521 10 1 0 4.082911 1.242149 -0.047968 11 1 0 4.082818 -1.242447 -0.048182 12 1 0 1.938888 -2.498293 -0.149952 13 1 0 -0.841800 -1.830752 -1.172649 14 1 0 -0.841663 1.831017 -1.172333 15 1 0 -0.695335 2.164165 0.538706 16 1 0 -0.695497 -2.164206 0.538333 17 16 0 -1.736491 0.000052 0.154469 18 8 0 -2.821504 0.000175 -0.801943 19 8 0 -2.049243 -0.000058 1.565870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412505 1.402924 0.000000 5 C 2.412505 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456966 3.754648 4.280079 3.817597 8 C 2.456966 1.491399 2.555325 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165279 3.414761 10 H 3.882704 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908120 3.414761 2.165279 13 H 2.162856 3.143179 4.386933 4.838620 4.278147 14 H 3.143179 2.162856 2.986613 4.278147 4.838620 15 H 3.291788 2.165020 2.820167 4.155261 4.827638 16 H 2.165020 3.291788 4.489804 4.827638 4.155261 17 S 2.590833 2.590833 3.942920 4.932939 4.932939 18 O 3.672129 3.672129 5.001708 6.044121 6.044121 19 O 3.367145 3.367145 4.560083 5.493553 5.493553 6 7 8 9 10 6 C 0.000000 7 C 2.555325 0.000000 8 C 3.754648 2.683805 0.000000 9 H 3.908120 4.615432 2.809390 0.000000 10 H 3.415613 5.369065 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369065 4.312556 2.484596 12 H 1.088368 2.809390 4.615432 4.996466 4.312556 13 H 2.986613 1.109280 3.325353 5.245917 5.912733 14 H 4.386933 3.325353 1.109280 3.037062 5.085508 15 H 4.489803 3.584131 1.108823 2.743235 4.901626 16 H 2.820167 1.108823 3.584131 5.399250 5.897474 17 S 3.942920 1.781034 1.781034 4.454527 5.953926 18 O 5.001708 2.646481 2.646481 5.415604 7.055631 19 O 4.560083 2.639108 2.639108 5.009033 6.461491 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085508 3.037062 0.000000 14 H 5.912733 5.245918 3.661769 0.000000 15 H 5.897474 5.399250 4.348512 1.749301 0.000000 16 H 4.901626 2.743234 1.749301 4.348512 4.328372 17 S 5.953926 4.454527 2.431781 2.431781 2.432084 18 O 7.055631 5.415604 2.721937 2.721937 3.316744 19 O 6.461491 5.009033 3.508396 3.508396 2.751726 16 17 18 19 16 H 0.000000 17 S 2.432084 0.000000 18 O 3.316744 1.446367 0.000000 19 O 2.751726 1.445637 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188134 0.6836213 0.6075510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4015876726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291523588 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066769 -0.000008329 0.000322105 2 6 0.000066770 0.000008268 0.000322108 3 6 0.000077383 -0.000023189 -0.000080172 4 6 0.000081537 0.000009696 -0.000515302 5 6 0.000081537 -0.000009614 -0.000515302 6 6 0.000077385 0.000023197 -0.000080171 7 6 0.000065081 -0.000042993 0.000624915 8 6 0.000065085 0.000042880 0.000624922 9 1 0.000006162 -0.000002040 -0.000007167 10 1 -0.000002478 -0.000003445 -0.000073200 11 1 -0.000002477 0.000003458 -0.000073199 12 1 0.000006162 0.000002041 -0.000007167 13 1 0.000012008 -0.000030357 0.000091572 14 1 0.000012011 0.000030339 0.000091577 15 1 0.000012097 -0.000042307 0.000068869 16 1 0.000012101 0.000042295 0.000068877 17 16 -0.000203112 0.000000000 0.000092368 18 8 0.000662254 0.000000035 -0.000702345 19 8 -0.001096275 0.000000064 -0.000253288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096275 RMS 0.000260602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016177531 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.09465 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731138 -0.710213 -0.190964 2 6 0 0.731191 0.710191 -0.190842 3 6 0 1.934489 1.409740 -0.152544 4 6 0 3.142251 0.697616 -0.105107 5 6 0 3.142199 -0.697833 -0.105227 6 6 0 1.934383 -1.409859 -0.152787 7 6 0 -0.619493 -1.342542 -0.189601 8 6 0 -0.619392 1.342621 -0.189370 9 1 0 1.940423 2.498096 -0.151190 10 1 0 4.084976 1.242169 -0.064664 11 1 0 4.084883 -1.242464 -0.064878 12 1 0 1.940236 -2.498215 -0.151621 13 1 0 -0.839942 -1.840260 -1.156217 14 1 0 -0.839804 1.840522 -1.155900 15 1 0 -0.692739 2.158505 0.558057 16 1 0 -0.692901 -2.158549 0.557685 17 16 0 -1.737633 0.000052 0.155051 18 8 0 -2.812540 0.000175 -0.812775 19 8 0 -2.065317 -0.000058 1.563106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437976 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754897 4.280199 3.817472 8 C 2.457246 1.491323 2.555028 3.817472 4.280199 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415562 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.162640 3.147254 4.389456 4.837717 4.274010 14 H 3.147254 2.162640 2.981442 4.274010 4.837717 15 H 3.289073 2.164727 2.822752 4.157058 4.827563 16 H 2.164727 3.289073 4.487793 4.827563 4.157058 17 S 2.592110 2.592110 3.945417 4.936350 4.936350 18 O 3.667282 3.667282 4.995704 6.037115 6.037115 19 O 3.376572 3.376572 4.574869 5.512571 5.512571 6 7 8 9 10 6 C 0.000000 7 C 2.555028 0.000000 8 C 3.754897 2.685162 0.000000 9 H 3.907960 4.615749 2.808778 0.000000 10 H 3.415562 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808778 4.615749 4.996312 4.312534 13 H 2.981442 1.109355 3.333791 5.249937 5.911656 14 H 4.389456 3.333791 1.109355 3.028449 5.079594 15 H 4.487793 3.580738 1.108916 2.748072 4.904489 16 H 2.822752 1.108916 3.580738 5.396410 5.897484 17 S 3.945417 1.780893 1.780893 4.456692 5.957676 18 O 4.995704 2.645882 2.645882 5.409987 7.048258 19 O 4.574869 2.639063 2.639063 5.022503 6.482196 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079594 3.028449 0.000000 14 H 5.911656 5.249937 3.680782 0.000000 15 H 5.897483 5.396410 4.353220 1.749397 0.000000 16 H 4.904489 2.748072 1.749397 4.353220 4.317054 17 S 5.957676 4.456692 2.431465 2.431465 2.431694 18 O 7.048258 5.409987 2.719614 2.719614 3.321313 19 O 6.482195 5.022502 3.504655 3.504655 2.748360 16 17 18 19 16 H 0.000000 17 S 2.431694 0.000000 18 O 3.321313 1.446414 0.000000 19 O 2.748360 1.445682 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196747 0.6828825 0.6068344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3589814319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423794573 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062706 -0.000008698 0.000303156 2 6 0.000062707 0.000008640 0.000303156 3 6 0.000069564 -0.000022722 -0.000076305 4 6 0.000069705 0.000009570 -0.000485996 5 6 0.000069705 -0.000009491 -0.000486001 6 6 0.000069566 0.000022729 -0.000076301 7 6 0.000060472 -0.000039798 0.000592576 8 6 0.000060475 0.000039691 0.000592581 9 1 0.000005527 -0.000002003 -0.000006807 10 1 -0.000003685 -0.000003423 -0.000068935 11 1 -0.000003685 0.000003435 -0.000068935 12 1 0.000005528 0.000002004 -0.000006807 13 1 0.000011470 -0.000027664 0.000088539 14 1 0.000011472 0.000027649 0.000088544 15 1 0.000011467 -0.000041717 0.000063991 16 1 0.000011469 0.000041705 0.000063998 17 16 -0.000186633 -0.000000001 0.000087319 18 8 0.000640994 0.000000032 -0.000653600 19 8 -0.001028825 0.000000061 -0.000254174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028825 RMS 0.000246091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017272270 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.33893 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732133 -0.710156 -0.184761 2 6 0 0.732186 0.710133 -0.184639 3 6 0 1.935808 1.409661 -0.154120 4 6 0 3.143872 0.697633 -0.115046 5 6 0 3.143820 -0.697848 -0.115167 6 6 0 1.935703 -1.409779 -0.154363 7 6 0 -0.618066 -1.343195 -0.177438 8 6 0 -0.617966 1.343272 -0.177207 9 1 0 1.941697 2.498022 -0.152869 10 1 0 4.086858 1.242188 -0.081321 11 1 0 4.086765 -1.242480 -0.081535 12 1 0 1.941510 -2.498141 -0.153299 13 1 0 -0.838118 -1.849755 -1.139623 14 1 0 -0.837979 1.850015 -1.139304 15 1 0 -0.690145 2.152702 0.577449 16 1 0 -0.690306 -2.152750 0.577078 17 16 0 -1.738716 0.000052 0.155631 18 8 0 -2.803384 0.000176 -0.823510 19 8 0 -2.081310 -0.000057 1.560179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280310 3.817347 8 C 2.457516 1.491251 2.554741 3.817347 4.280310 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907806 3.414690 2.165193 13 H 2.162437 3.151329 4.392001 4.836857 4.269922 14 H 3.151329 2.162437 2.976306 4.269922 4.836857 15 H 3.286304 2.164442 2.825408 4.158902 4.827488 16 H 2.164442 3.286304 4.485744 4.827488 4.158902 17 S 2.593328 2.593328 3.947793 4.939590 4.939590 18 O 3.662301 3.662301 4.989456 6.029778 6.029778 19 O 3.385929 3.385929 4.589484 5.531336 5.531336 6 7 8 9 10 6 C 0.000000 7 C 2.554741 0.000000 8 C 3.755134 2.686467 0.000000 9 H 3.907806 4.616053 2.808187 0.000000 10 H 3.415514 5.369335 4.706886 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808187 4.616053 4.996164 4.312513 13 H 2.976306 1.109426 3.342175 5.253973 5.910627 14 H 4.392001 3.342175 1.109426 3.019863 5.073737 15 H 4.485744 3.577198 1.109005 2.753035 4.907420 16 H 2.825408 1.109005 3.577198 5.393510 5.897490 17 S 3.947793 1.780759 1.780759 4.458752 5.961238 18 O 4.989456 2.645310 2.645310 5.404146 7.040517 19 O 4.589484 2.639018 2.639018 5.035823 6.502614 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073737 3.019863 0.000000 14 H 5.910627 5.253973 3.699770 0.000000 15 H 5.897490 5.393510 4.357740 1.749490 0.000000 16 H 4.907420 2.753035 1.749490 4.357740 4.305452 17 S 5.961238 4.458752 2.431161 2.431161 2.431324 18 O 7.040517 5.404146 2.717433 2.717433 3.325934 19 O 6.502614 5.035823 3.500835 3.500835 2.745081 16 17 18 19 16 H 0.000000 17 S 2.431324 0.000000 18 O 3.325934 1.446456 0.000000 19 O 2.745081 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204839 0.6821810 0.6061539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3184871052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548600910 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058797 -0.000009076 0.000284700 2 6 0.000058798 0.000009023 0.000284706 3 6 0.000062190 -0.000022277 -0.000072413 4 6 0.000058741 0.000009424 -0.000457298 5 6 0.000058741 -0.000009350 -0.000457297 6 6 0.000062192 0.000022285 -0.000072412 7 6 0.000055977 -0.000036723 0.000560526 8 6 0.000055980 0.000036623 0.000560533 9 1 0.000004932 -0.000001968 -0.000006447 10 1 -0.000004797 -0.000003402 -0.000064769 11 1 -0.000004797 0.000003414 -0.000064767 12 1 0.000004932 0.000001968 -0.000006448 13 1 0.000010958 -0.000025000 0.000085479 14 1 0.000010960 0.000024983 0.000085482 15 1 0.000010840 -0.000041067 0.000059155 16 1 0.000010844 0.000041057 0.000059164 17 16 -0.000171184 0.000000000 0.000082345 18 8 0.000618809 0.000000029 -0.000606209 19 8 -0.000962914 0.000000058 -0.000254028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962914 RMS 0.000231873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018483668 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.58322 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733108 -0.710101 -0.178578 2 6 0 0.733161 0.710077 -0.178455 3 6 0 1.937054 1.409585 -0.155706 4 6 0 3.145360 0.697648 -0.124971 5 6 0 3.145308 -0.697862 -0.125091 6 6 0 1.936948 -1.409703 -0.155949 7 6 0 -0.616649 -1.343821 -0.165232 8 6 0 -0.616548 1.343896 -0.165000 9 1 0 1.942899 2.497952 -0.154555 10 1 0 4.088559 1.242206 -0.097942 11 1 0 4.088466 -1.242495 -0.098156 12 1 0 1.942712 -2.498071 -0.154986 13 1 0 -0.836327 -1.859233 -1.122869 14 1 0 -0.836188 1.859489 -1.122548 15 1 0 -0.687552 2.146758 0.596875 16 1 0 -0.687713 -2.146810 0.596505 17 16 0 -1.739739 0.000052 0.156208 18 8 0 -2.794036 0.000177 -0.834148 19 8 0 -2.097219 -0.000056 1.557090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491181 2.457775 3.755361 4.280413 3.817223 8 C 2.457775 1.491181 2.554464 3.817223 4.280413 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157389 11 H 3.398285 3.882919 3.415468 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162247 3.155402 4.394567 4.836039 4.265883 14 H 3.155402 2.162247 2.971206 4.265883 4.836039 15 H 3.283481 2.164166 2.828137 4.160793 4.827413 16 H 2.164166 3.283481 4.483655 4.827413 4.160793 17 S 2.594489 2.594489 3.950049 4.942661 4.942661 18 O 3.657186 3.657186 4.982963 6.022111 6.022111 19 O 3.395211 3.395211 4.603924 5.549843 5.549843 6 7 8 9 10 6 C 0.000000 7 C 2.554464 0.000000 8 C 3.755361 2.687717 0.000000 9 H 3.907660 4.616343 2.807619 0.000000 10 H 3.415468 5.369455 4.706684 2.486757 0.000000 11 H 2.158779 4.706684 5.369455 4.312492 2.484702 12 H 1.088383 2.807619 4.616343 4.996023 4.312492 13 H 2.971206 1.109493 3.350500 5.258021 5.909645 14 H 4.394567 3.350500 1.109493 3.011307 5.067938 15 H 4.483655 3.573511 1.109091 2.758125 4.910420 16 H 2.828137 1.109091 3.573511 5.390549 5.897496 17 S 3.950049 1.780632 1.780632 4.460707 5.964613 18 O 4.982963 2.644767 2.644767 5.398081 7.032407 19 O 4.603924 2.638974 2.638974 5.048992 6.522745 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067938 3.011307 0.000000 14 H 5.909645 5.258021 3.718722 0.000000 15 H 5.897496 5.390549 4.362066 1.749580 0.000000 16 H 4.910420 2.758125 1.749580 4.362066 4.293568 17 S 5.964613 4.460706 2.430870 2.430870 2.430974 18 O 7.032407 5.398081 2.715398 2.715398 3.330602 19 O 6.522745 5.048992 3.496936 3.496936 2.741894 16 17 18 19 16 H 0.000000 17 S 2.430974 0.000000 18 O 3.330602 1.446494 0.000000 19 O 2.741894 1.445774 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212422 0.6815165 0.6055092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801040027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666079134 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055008 -0.000009392 0.000266726 2 6 0.000055009 0.000009340 0.000266721 3 6 0.000055324 -0.000021856 -0.000068505 4 6 0.000048580 0.000009332 -0.000429183 5 6 0.000048579 -0.000009261 -0.000429189 6 6 0.000055326 0.000021864 -0.000068497 7 6 0.000051606 -0.000033796 0.000528764 8 6 0.000051608 0.000033700 0.000528767 9 1 0.000004377 -0.000001934 -0.000006089 10 1 -0.000005817 -0.000003382 -0.000060692 11 1 -0.000005816 0.000003393 -0.000060692 12 1 0.000004377 0.000001935 -0.000006086 13 1 0.000010471 -0.000022359 0.000082384 14 1 0.000010472 0.000022347 0.000082390 15 1 0.000010218 -0.000040359 0.000054370 16 1 0.000010220 0.000040347 0.000054374 17 16 -0.000156735 -0.000000002 0.000077457 18 8 0.000595710 0.000000025 -0.000560172 19 8 -0.000898517 0.000000057 -0.000252846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898517 RMS 0.000217937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019811020 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.82750 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734063 -0.710049 -0.172413 2 6 0 0.734116 0.710024 -0.172291 3 6 0 1.938225 1.409513 -0.157302 4 6 0 3.146715 0.697663 -0.134881 5 6 0 3.146663 -0.697876 -0.135001 6 6 0 1.938119 -1.409631 -0.157545 7 6 0 -0.615242 -1.344419 -0.152985 8 6 0 -0.615141 1.344491 -0.152753 9 1 0 1.944026 2.497885 -0.156249 10 1 0 4.090079 1.242223 -0.114526 11 1 0 4.089986 -1.242510 -0.114740 12 1 0 1.943839 -2.498004 -0.156679 13 1 0 -0.834569 -1.868687 -1.105957 14 1 0 -0.834430 1.868940 -1.105634 15 1 0 -0.684964 2.140673 0.616329 16 1 0 -0.685124 -2.140728 0.615959 17 16 0 -1.740704 0.000052 0.156782 18 8 0 -2.784498 0.000177 -0.844685 19 8 0 -2.113044 -0.000055 1.553837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819144 2.429384 1.402741 7 C 1.491116 2.458023 3.755576 4.280508 3.817102 8 C 2.458023 1.491116 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.162071 3.159471 4.397150 4.835263 4.261897 14 H 3.159471 2.162071 2.966145 4.261897 4.835263 15 H 3.280605 2.163900 2.830939 4.162734 4.827341 16 H 2.163900 3.280605 4.481529 4.827341 4.162734 17 S 2.595589 2.595590 3.952183 4.945563 4.945563 18 O 3.651937 3.651937 4.976227 6.014117 6.014117 19 O 3.404416 3.404416 4.618187 5.568091 5.568091 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688910 0.000000 9 H 3.907521 4.616618 2.807075 0.000000 10 H 3.415423 5.369567 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369567 4.312473 2.484733 12 H 1.088388 2.807075 4.616618 4.995889 4.312473 13 H 2.966145 1.109557 3.358758 5.262080 5.908710 14 H 4.397150 3.358759 1.109557 3.002785 5.062199 15 H 4.481529 3.569674 1.109174 2.763343 4.913491 16 H 2.830939 1.109174 3.569674 5.387529 5.897503 17 S 3.952183 1.780512 1.780512 4.462555 5.967800 18 O 4.976227 2.644250 2.644250 5.391793 7.023932 19 O 4.618187 2.638933 2.638933 5.062007 6.542585 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062199 3.002786 0.000000 14 H 5.908711 5.262080 3.737627 0.000000 15 H 5.897503 5.387529 4.366190 1.749667 0.000000 16 H 4.913491 2.763343 1.749667 4.366190 4.281401 17 S 5.967800 4.462555 2.430591 2.430591 2.430644 18 O 7.023933 5.391793 2.713510 2.713510 3.335315 19 O 6.542585 5.062007 3.492962 3.492962 2.738804 16 17 18 19 16 H 0.000000 17 S 2.430644 0.000000 18 O 3.335315 1.446527 0.000000 19 O 2.738805 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219511 0.6808891 0.6049004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438302266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000152 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776360033 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051367 -0.000009702 0.000249188 2 6 0.000051368 0.000009656 0.000249200 3 6 0.000048895 -0.000021454 -0.000064576 4 6 0.000039228 0.000009225 -0.000401629 5 6 0.000039227 -0.000009159 -0.000401630 6 6 0.000048897 0.000021461 -0.000064582 7 6 0.000047346 -0.000031002 0.000497282 8 6 0.000047349 0.000030914 0.000497288 9 1 0.000003857 -0.000001902 -0.000005728 10 1 -0.000006747 -0.000003364 -0.000056706 11 1 -0.000006747 0.000003374 -0.000056707 12 1 0.000003857 0.000001903 -0.000005732 13 1 0.000010006 -0.000019757 0.000079263 14 1 0.000010009 0.000019737 0.000079263 15 1 0.000009599 -0.000039589 0.000049626 16 1 0.000009604 0.000039583 0.000049639 17 16 -0.000143247 0.000000000 0.000072642 18 8 0.000571732 0.000000023 -0.000515438 19 8 -0.000835603 0.000000053 -0.000250663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835603 RMS 0.000204270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021284583 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.07178 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734997 -0.710000 -0.166266 2 6 0 0.735051 0.709973 -0.166144 3 6 0 1.939321 1.409445 -0.158906 4 6 0 3.147937 0.697678 -0.144777 5 6 0 3.147885 -0.697889 -0.144897 6 6 0 1.939215 -1.409563 -0.159149 7 6 0 -0.613845 -1.344987 -0.140700 8 6 0 -0.613744 1.345057 -0.140468 9 1 0 1.945080 2.497822 -0.157949 10 1 0 4.091419 1.242240 -0.131075 11 1 0 4.091326 -1.242523 -0.131290 12 1 0 1.944893 -2.497940 -0.158380 13 1 0 -0.832843 -1.878112 -1.088891 14 1 0 -0.832703 1.878362 -1.088567 15 1 0 -0.682381 2.134447 0.635803 16 1 0 -0.682541 -2.134506 0.635435 17 16 0 -1.741610 0.000052 0.157354 18 8 0 -2.774773 0.000178 -0.855119 19 8 0 -2.128779 -0.000054 1.550421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458258 3.755780 4.280596 3.816984 8 C 2.458258 1.491053 2.553943 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.161908 3.163533 4.399750 4.834527 4.257963 14 H 3.163533 2.161908 2.961126 4.257963 4.834527 15 H 3.277676 2.163645 2.833816 4.164726 4.827272 16 H 2.163644 3.277675 4.479366 4.827272 4.164726 17 S 2.596630 2.596630 3.954196 4.948296 4.948296 18 O 3.646554 3.646554 4.969248 6.005796 6.005796 19 O 3.413540 3.413540 4.632269 5.586077 5.586077 6 7 8 9 10 6 C 0.000000 7 C 2.553943 0.000000 8 C 3.755780 2.690045 0.000000 9 H 3.907389 4.616879 2.806555 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158763 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806555 4.616879 4.995762 4.312454 13 H 2.961126 1.109616 3.366947 5.266147 5.907822 14 H 4.399749 3.366947 1.109616 2.994304 5.056522 15 H 4.479366 3.565686 1.109254 2.768688 4.916635 16 H 2.833816 1.109254 3.565686 5.384450 5.897511 17 S 3.954196 1.780399 1.780399 4.464298 5.970800 18 O 4.969248 2.643761 2.643761 5.385284 7.015094 19 O 4.632269 2.638894 2.638894 5.074863 6.562133 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056522 2.994303 0.000000 14 H 5.907822 5.266147 3.756474 0.000000 15 H 5.897511 5.384451 4.370108 1.749751 0.000000 16 H 4.916635 2.768688 1.749751 4.370108 4.268953 17 S 5.970800 4.464298 2.430326 2.430326 2.430334 18 O 7.015094 5.385284 2.711773 2.711773 3.340069 19 O 6.562133 5.074863 3.488914 3.488914 2.735816 16 17 18 19 16 H 0.000000 17 S 2.430334 0.000000 18 O 3.340069 1.446557 0.000000 19 O 2.735816 1.445868 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226118 0.6802985 0.6043273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2096645552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879568401 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047880 -0.000010019 0.000232086 2 6 0.000047880 0.000009973 0.000232082 3 6 0.000042887 -0.000021079 -0.000060646 4 6 0.000030664 0.000009109 -0.000374616 5 6 0.000030664 -0.000009046 -0.000374613 6 6 0.000042887 0.000021086 -0.000060631 7 6 0.000043197 -0.000028344 0.000466074 8 6 0.000043199 0.000028258 0.000466079 9 1 0.000003375 -0.000001872 -0.000005376 10 1 -0.000007593 -0.000003344 -0.000052806 11 1 -0.000007593 0.000003355 -0.000052802 12 1 0.000003375 0.000001873 -0.000005369 13 1 0.000009565 -0.000017177 0.000076108 14 1 0.000009564 0.000017172 0.000076113 15 1 0.000008990 -0.000038765 0.000044943 16 1 0.000008991 0.000038753 0.000044941 17 16 -0.000130706 -0.000000002 0.000067906 18 8 0.000546907 0.000000021 -0.000471982 19 8 -0.000774134 0.000000049 -0.000247493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774134 RMS 0.000190862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022931660 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.31606 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735912 -0.709953 -0.160136 2 6 0 0.735965 0.709926 -0.160014 3 6 0 1.940341 1.409381 -0.160518 4 6 0 3.149026 0.697692 -0.154658 5 6 0 3.148974 -0.697901 -0.154778 6 6 0 1.940236 -1.409498 -0.160760 7 6 0 -0.612459 -1.345525 -0.128378 8 6 0 -0.612358 1.345593 -0.128146 9 1 0 1.946059 2.497762 -0.159656 10 1 0 4.092579 1.242255 -0.147590 11 1 0 4.092486 -1.242536 -0.147804 12 1 0 1.945872 -2.497880 -0.160086 13 1 0 -0.831148 -1.887503 -1.071674 14 1 0 -0.831007 1.887751 -1.071348 15 1 0 -0.679805 2.128082 0.655293 16 1 0 -0.679965 -2.128144 0.654925 17 16 0 -1.742458 0.000052 0.157923 18 8 0 -2.764861 0.000178 -0.865450 19 8 0 -2.144423 -0.000053 1.546842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553701 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167586 4.402363 4.833832 4.254082 14 H 3.167587 2.161759 2.956149 4.254082 4.833833 15 H 3.274694 2.163399 2.836766 4.166771 4.827208 16 H 2.163399 3.274694 4.477168 4.827209 4.166771 17 S 2.597611 2.597611 3.956086 4.950860 4.950860 18 O 3.641038 3.641038 4.962026 5.997150 5.997150 19 O 3.422581 3.422581 4.646168 5.603798 5.603798 6 7 8 9 10 6 C 0.000000 7 C 2.553701 0.000000 8 C 3.755972 2.691119 0.000000 9 H 3.907265 4.617126 2.806062 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806062 4.617126 4.995642 4.312437 13 H 2.956149 1.109672 3.375060 5.270219 5.906979 14 H 4.402363 3.375060 1.109672 2.985865 5.050910 15 H 4.477167 3.561548 1.109330 2.774161 4.919854 16 H 2.836766 1.109330 3.561548 5.381315 5.897524 17 S 3.956086 1.780293 1.780293 4.465934 5.973614 18 O 4.962026 2.643299 2.643299 5.378553 7.005894 19 O 4.646168 2.638858 2.638858 5.087560 6.581385 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050910 2.985865 0.000000 14 H 5.906979 5.270219 3.775254 0.000000 15 H 5.897524 5.381314 4.373813 1.749831 0.000000 16 H 4.919854 2.774161 1.749831 4.373813 4.256226 17 S 5.973614 4.465934 2.430073 2.430073 2.430045 18 O 7.005895 5.378554 2.710187 2.710187 3.344860 19 O 6.581385 5.087559 3.484793 3.484793 2.732933 16 17 18 19 16 H 0.000000 17 S 2.430045 0.000000 18 O 3.344860 1.446582 0.000000 19 O 2.732933 1.445916 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232255 0.6797447 0.6037898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776067745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975822865 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044497 -0.000010251 0.000215380 2 6 0.000044499 0.000010214 0.000215376 3 6 0.000037386 -0.000020726 -0.000056695 4 6 0.000022813 0.000009062 -0.000348099 5 6 0.000022812 -0.000009005 -0.000348112 6 6 0.000037389 0.000020734 -0.000056705 7 6 0.000039157 -0.000025834 0.000435132 8 6 0.000039160 0.000025760 0.000435135 9 1 0.000002928 -0.000001844 -0.000005012 10 1 -0.000008356 -0.000003329 -0.000048981 11 1 -0.000008355 0.000003337 -0.000048985 12 1 0.000002929 0.000001844 -0.000005020 13 1 0.000009140 -0.000014650 0.000072925 14 1 0.000009144 0.000014626 0.000072927 15 1 0.000008383 -0.000037876 0.000040296 16 1 0.000008387 0.000037871 0.000040311 17 16 -0.000119038 -0.000000001 0.000063285 18 8 0.000521204 0.000000014 -0.000429809 19 8 -0.000714081 0.000000054 -0.000243349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714081 RMS 0.000177699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024782689 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.56034 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736805 -0.709909 -0.154021 2 6 0 0.736858 0.709881 -0.153899 3 6 0 1.941286 1.409320 -0.162135 4 6 0 3.149983 0.697705 -0.164525 5 6 0 3.149930 -0.697913 -0.164645 6 6 0 1.941180 -1.409438 -0.162378 7 6 0 -0.611083 -1.346033 -0.116021 8 6 0 -0.610982 1.346098 -0.115789 9 1 0 1.946965 2.497706 -0.161367 10 1 0 4.093560 1.242269 -0.164071 11 1 0 4.093467 -1.242547 -0.164286 12 1 0 1.946778 -2.497824 -0.161798 13 1 0 -0.829482 -1.896856 -1.054307 14 1 0 -0.829340 1.897100 -1.053981 15 1 0 -0.677238 2.121577 0.674790 16 1 0 -0.677397 -2.121643 0.674425 17 16 0 -1.743246 0.000052 0.158488 18 8 0 -2.754763 0.000178 -0.875676 19 8 0 -2.159973 -0.000052 1.543100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414544 10 H 3.883158 3.398675 2.158749 1.089445 2.157486 11 H 3.398675 3.883158 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.161623 3.171629 4.404989 4.833177 4.250257 14 H 3.171629 2.161623 2.951218 4.250257 4.833177 15 H 3.271660 2.163164 2.839793 4.168870 4.827151 16 H 2.163164 3.271660 4.474934 4.827151 4.168870 17 S 2.598530 2.598530 3.957855 4.953256 4.953256 18 O 3.635389 3.635389 4.954563 5.988180 5.988180 19 O 3.431536 3.431536 4.659880 5.621252 5.621252 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692131 0.000000 9 H 3.907148 4.617357 2.805596 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088400 2.805596 4.617357 4.995529 4.312421 13 H 2.951218 1.109723 3.383092 5.274294 5.906181 14 H 4.404989 3.383092 1.109723 2.977475 5.045363 15 H 4.474934 3.557257 1.109402 2.779761 4.923148 16 H 2.839793 1.109402 3.557257 5.378122 5.897543 17 S 3.957855 1.780194 1.780194 4.467464 5.976241 18 O 4.954563 2.642863 2.642863 5.371604 6.996335 19 O 4.659880 2.638827 2.638827 5.100092 6.600339 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045363 2.977474 0.000000 14 H 5.906181 5.274293 3.793956 0.000000 15 H 5.897543 5.378123 4.377301 1.749907 0.000000 16 H 4.923148 2.779761 1.749907 4.377301 4.243220 17 S 5.976241 4.467465 2.429835 2.429835 2.429776 18 O 6.996335 5.371603 2.708756 2.708755 3.349685 19 O 6.600339 5.100092 3.480603 3.480603 2.730160 16 17 18 19 16 H 0.000000 17 S 2.429776 0.000000 18 O 3.349685 1.446604 0.000000 19 O 2.730160 1.445964 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237934 0.6792276 0.6032879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476532965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065235625 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041277 -0.000010503 0.000199047 2 6 0.000041278 0.000010463 0.000199047 3 6 0.000032279 -0.000020396 -0.000052760 4 6 0.000015711 0.000008994 -0.000322089 5 6 0.000015712 -0.000008939 -0.000322072 6 6 0.000032278 0.000020402 -0.000052754 7 6 0.000035209 -0.000023465 0.000404441 8 6 0.000035212 0.000023387 0.000404448 9 1 0.000002516 -0.000001818 -0.000004666 10 1 -0.000009039 -0.000003311 -0.000045242 11 1 -0.000009040 0.000003321 -0.000045236 12 1 0.000002516 0.000001818 -0.000004660 13 1 0.000008740 -0.000012141 0.000069710 14 1 0.000008740 0.000012138 0.000069711 15 1 0.000007786 -0.000036934 0.000035717 16 1 0.000007789 0.000036926 0.000035716 17 16 -0.000108299 0.000000001 0.000058761 18 8 0.000494720 0.000000017 -0.000388814 19 8 -0.000655386 0.000000039 -0.000238307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655386 RMS 0.000164772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026891593 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.80463 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737676 -0.709868 -0.147921 2 6 0 0.737729 0.709838 -0.147798 3 6 0 1.942155 1.409264 -0.163759 4 6 0 3.150807 0.697718 -0.174377 5 6 0 3.150755 -0.697924 -0.174497 6 6 0 1.942049 -1.409381 -0.164002 7 6 0 -0.609718 -1.346508 -0.103632 8 6 0 -0.609618 1.346571 -0.103400 9 1 0 1.947796 2.497653 -0.163083 10 1 0 4.094363 1.242283 -0.180521 11 1 0 4.094270 -1.242558 -0.180734 12 1 0 1.947609 -2.497771 -0.163513 13 1 0 -0.827845 -1.906164 -1.036797 14 1 0 -0.827703 1.906405 -1.036468 15 1 0 -0.674681 2.114934 0.694291 16 1 0 -0.674839 -2.115004 0.693926 17 16 0 -1.743976 0.000052 0.159051 18 8 0 -2.744482 0.000179 -0.885793 19 8 0 -2.175426 -0.000051 1.539195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793779 2.413254 1.402587 0.000000 5 C 2.413254 2.793779 2.429211 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429211 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175659 4.407625 4.832561 4.246489 14 H 3.175659 2.161500 2.946334 4.246489 4.832561 15 H 3.268575 2.162940 2.842894 4.171024 4.827102 16 H 2.162940 3.268575 4.472666 4.827103 4.171024 17 S 2.599387 2.599387 3.959500 4.955483 4.955483 18 O 3.629607 3.629607 4.946860 5.978888 5.978889 19 O 3.440402 3.440402 4.673403 5.638437 5.638437 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756321 2.693079 0.000000 9 H 3.907039 4.617574 2.805159 0.000000 10 H 3.415267 5.369929 4.705769 2.486767 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805159 4.617574 4.995424 4.312406 13 H 2.946334 1.109771 3.391038 5.278368 5.905427 14 H 4.407626 3.391039 1.109771 2.969136 5.039885 15 H 4.472666 3.552813 1.109471 2.785488 4.926520 16 H 2.842894 1.109471 3.552813 5.374875 5.897569 17 S 3.959500 1.780102 1.780102 4.468888 5.978683 18 O 4.946860 2.642453 2.642453 5.364435 6.986418 19 O 4.673403 2.638800 2.638800 5.112459 6.618994 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039885 2.969136 0.000000 14 H 5.905427 5.278368 3.812569 0.000000 15 H 5.897569 5.374875 4.380566 1.749979 0.000000 16 H 4.926520 2.785488 1.749979 4.380566 4.229938 17 S 5.978683 4.468888 2.429610 2.429610 2.429527 18 O 6.986418 5.364435 2.707479 2.707479 3.354539 19 O 6.618993 5.112459 3.476345 3.476345 2.727501 16 17 18 19 16 H 0.000000 17 S 2.429527 0.000000 18 O 3.354539 1.446621 0.000000 19 O 2.727501 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243167 0.6787471 0.6028215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198039827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147912373 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038193 -0.000010721 0.000183068 2 6 0.000038194 0.000010689 0.000183062 3 6 0.000027586 -0.000020087 -0.000048829 4 6 0.000009320 0.000008936 -0.000296500 5 6 0.000009319 -0.000008885 -0.000296522 6 6 0.000027589 0.000020094 -0.000048828 7 6 0.000031378 -0.000021246 0.000374008 8 6 0.000031380 0.000021182 0.000374010 9 1 0.000002137 -0.000001793 -0.000004304 10 1 -0.000009645 -0.000003298 -0.000041562 11 1 -0.000009644 0.000003305 -0.000041569 12 1 0.000002138 0.000001794 -0.000004310 13 1 0.000008355 -0.000009687 0.000066458 14 1 0.000008357 0.000009666 0.000066460 15 1 0.000007190 -0.000035928 0.000031177 16 1 0.000007193 0.000035924 0.000031191 17 16 -0.000098453 -0.000000005 0.000054283 18 8 0.000467442 0.000000012 -0.000348995 19 8 -0.000598029 0.000000049 -0.000232299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598029 RMS 0.000152069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029305537 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.04891 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738526 -0.709830 -0.141834 2 6 0 0.738579 0.709799 -0.141711 3 6 0 1.942948 1.409212 -0.165387 4 6 0 3.151499 0.697730 -0.184215 5 6 0 3.151447 -0.697934 -0.184336 6 6 0 1.942842 -1.409329 -0.165630 7 6 0 -0.608365 -1.346950 -0.091213 8 6 0 -0.608264 1.347012 -0.090981 9 1 0 1.948552 2.497605 -0.164801 10 1 0 4.094989 1.242295 -0.196937 11 1 0 4.094896 -1.242568 -0.197152 12 1 0 1.948365 -2.497722 -0.165232 13 1 0 -0.826237 -1.915424 -1.019144 14 1 0 -0.826093 1.915661 -1.018814 15 1 0 -0.672135 2.108155 0.713786 16 1 0 -0.672293 -2.108228 0.713424 17 16 0 -1.744647 0.000052 0.159609 18 8 0 -2.734020 0.000179 -0.895801 19 8 0 -2.190780 -0.000050 1.535127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413325 1.402554 0.000000 5 C 2.413325 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816553 8 C 2.459070 1.490839 2.553055 3.816553 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161391 3.179675 4.410270 4.831983 4.242777 14 H 3.179675 2.161391 2.941499 4.242777 4.831983 15 H 3.265439 2.162727 2.846072 4.173234 4.827063 16 H 2.162727 3.265438 4.470366 4.827063 4.173234 17 S 2.600182 2.600182 3.961023 4.957541 4.957541 18 O 3.623693 3.623693 4.938917 5.969276 5.969276 19 O 3.449176 3.449176 4.686733 5.655349 5.655350 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693962 0.000000 9 H 3.906938 4.617775 2.804750 0.000000 10 H 3.415234 5.370001 4.705611 2.486770 0.000000 11 H 2.158735 4.705611 5.370001 4.312392 2.484863 12 H 1.088408 2.804750 4.617775 4.995327 4.312392 13 H 2.941499 1.109814 3.398894 5.282440 5.904716 14 H 4.410270 3.398894 1.109814 2.960854 5.034476 15 H 4.470366 3.548217 1.109536 2.791342 4.929969 16 H 2.846072 1.109536 3.548217 5.371573 5.897604 17 S 3.961023 1.780017 1.780017 4.470205 5.980939 18 O 4.938917 2.642069 2.642069 5.357049 6.976146 19 O 4.686733 2.638780 2.638780 5.124656 6.637345 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034476 2.960854 0.000000 14 H 5.904716 5.282440 3.831084 0.000000 15 H 5.897604 5.371573 4.383604 1.750047 0.000000 16 H 4.929969 2.791342 1.750047 4.383604 4.216383 17 S 5.980939 4.470205 2.429399 2.429399 2.429299 18 O 6.976146 5.357049 2.706360 2.706360 3.359420 19 O 6.637345 5.124657 3.472022 3.472022 2.724961 16 17 18 19 16 H 0.000000 17 S 2.429299 0.000000 18 O 3.359420 1.446634 0.000000 19 O 2.724961 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247962 0.6783031 0.6023905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940570211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223952046 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035286 -0.000010987 0.000167395 2 6 0.000035286 0.000010953 0.000167407 3 6 0.000023237 -0.000019803 -0.000044896 4 6 0.000003652 0.000008823 -0.000271380 5 6 0.000003651 -0.000008776 -0.000271362 6 6 0.000023236 0.000019809 -0.000044892 7 6 0.000027632 -0.000019172 0.000343804 8 6 0.000027633 0.000019109 0.000343809 9 1 0.000001794 -0.000001770 -0.000003956 10 1 -0.000010175 -0.000003282 -0.000037966 11 1 -0.000010176 0.000003291 -0.000037958 12 1 0.000001793 0.000001771 -0.000003950 13 1 0.000007989 -0.000007258 0.000063174 14 1 0.000007988 0.000007255 0.000063175 15 1 0.000006604 -0.000034865 0.000026704 16 1 0.000006606 0.000034858 0.000026703 17 16 -0.000089440 0.000000005 0.000049878 18 8 0.000439368 0.000000010 -0.000310318 19 8 -0.000541964 0.000000032 -0.000225370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541964 RMS 0.000139577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032101036 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.29319 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739354 -0.709795 -0.135759 2 6 0 0.739407 0.709763 -0.135636 3 6 0 1.943664 1.409164 -0.167019 4 6 0 3.152059 0.697741 -0.194040 5 6 0 3.152007 -0.697943 -0.194160 6 6 0 1.943559 -1.409280 -0.167262 7 6 0 -0.607023 -1.347360 -0.078766 8 6 0 -0.606922 1.347419 -0.078533 9 1 0 1.949234 2.497560 -0.166523 10 1 0 4.095436 1.242307 -0.213325 11 1 0 4.095343 -1.242577 -0.213539 12 1 0 1.949047 -2.497677 -0.166953 13 1 0 -0.824655 -1.924628 -1.001355 14 1 0 -0.824511 1.924863 -1.001022 15 1 0 -0.669602 2.101240 0.733272 16 1 0 -0.669760 -2.101317 0.732910 17 16 0 -1.745259 0.000051 0.160164 18 8 0 -2.723377 0.000180 -0.905698 19 8 0 -2.206031 -0.000050 1.530897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413389 1.402523 0.000000 5 C 2.413389 2.793869 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459240 3.756623 4.280937 3.816460 8 C 2.459240 1.490794 2.552868 3.816460 4.280937 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.161296 3.183673 4.412921 4.831442 4.239123 14 H 3.183673 2.161296 2.936716 4.239123 4.831443 15 H 3.262252 2.162526 2.849326 4.175502 4.827034 16 H 2.162526 3.262252 4.468034 4.827034 4.175502 17 S 2.600914 2.600914 3.962423 4.959431 4.959431 18 O 3.617647 3.617647 4.930735 5.959345 5.959345 19 O 3.457856 3.457857 4.699869 5.671988 5.671988 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756623 2.694778 0.000000 9 H 3.906844 4.617960 2.804372 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804372 4.617960 4.995237 4.312379 13 H 2.936716 1.109852 3.406655 5.286507 5.904047 14 H 4.412922 3.406655 1.109852 2.952632 5.029138 15 H 4.468034 3.543468 1.109597 2.797321 4.933499 16 H 2.849325 1.109597 3.543468 5.368219 5.897650 17 S 3.962423 1.779940 1.779940 4.471415 5.983010 18 O 4.930735 2.641710 2.641710 5.349446 6.965520 19 O 4.699869 2.638766 2.638766 5.136683 6.655393 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029139 2.952632 0.000000 14 H 5.904047 5.286507 3.849491 0.000000 15 H 5.897650 5.368218 4.386409 1.750110 0.000000 16 H 4.933499 2.797321 1.750110 4.386410 4.202557 17 S 5.983010 4.471415 2.429203 2.429203 2.429091 18 O 6.965520 5.349447 2.705398 2.705398 3.364323 19 O 6.655393 5.136683 3.467636 3.467636 2.722542 16 17 18 19 16 H 0.000000 17 S 2.429091 0.000000 18 O 3.364323 1.446644 0.000000 19 O 2.722542 1.446105 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252330 0.6778956 0.6019949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704094905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293446668 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032502 -0.000011204 0.000152050 2 6 0.000032503 0.000011177 0.000152043 3 6 0.000019312 -0.000019540 -0.000040986 4 6 -0.000001356 0.000008743 -0.000246625 5 6 -0.000001357 -0.000008700 -0.000246649 6 6 0.000019316 0.000019546 -0.000040982 7 6 0.000023982 -0.000017247 0.000313818 8 6 0.000023983 0.000017194 0.000313820 9 1 0.000001480 -0.000001750 -0.000003596 10 1 -0.000010636 -0.000003271 -0.000034412 11 1 -0.000010634 0.000003277 -0.000034418 12 1 0.000001481 0.000001750 -0.000003601 13 1 0.000007637 -0.000004887 0.000059854 14 1 0.000007638 0.000004868 0.000059856 15 1 0.000006022 -0.000033742 0.000022272 16 1 0.000006024 0.000033739 0.000022285 17 16 -0.000081305 -0.000000010 0.000045611 18 8 0.000410529 0.000000010 -0.000272736 19 8 -0.000487121 0.000000047 -0.000217605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487121 RMS 0.000127291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035383668 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.53747 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740160 -0.709762 -0.129695 2 6 0 0.740213 0.709729 -0.129572 3 6 0 1.944304 1.409119 -0.168653 4 6 0 3.152488 0.697751 -0.203850 5 6 0 3.152436 -0.697952 -0.203970 6 6 0 1.944198 -1.409236 -0.168896 7 6 0 -0.605693 -1.347735 -0.066293 8 6 0 -0.605592 1.347791 -0.066061 9 1 0 1.949841 2.497519 -0.168244 10 1 0 4.095707 1.242318 -0.229683 11 1 0 4.095614 -1.242584 -0.229898 12 1 0 1.949654 -2.497636 -0.168676 13 1 0 -0.823100 -1.933774 -0.983430 14 1 0 -0.822955 1.934005 -0.983097 15 1 0 -0.667085 2.094192 0.752740 16 1 0 -0.667241 -2.094272 0.752380 17 16 0 -1.745812 0.000051 0.160715 18 8 0 -2.712555 0.000180 -0.915483 19 8 0 -2.221178 -0.000048 1.526504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756755 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187653 4.415577 4.830939 4.235528 14 H 3.187653 2.161215 2.931987 4.235528 4.830939 15 H 3.259017 2.162336 2.852655 4.177828 4.827018 16 H 2.162336 3.259016 4.465671 4.827018 4.177828 17 S 2.601582 2.601582 3.963700 4.961153 4.961153 18 O 3.611471 3.611471 4.922317 5.949097 5.949097 19 O 3.466440 3.466440 4.712807 5.688351 5.688351 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756755 2.695526 0.000000 9 H 3.906759 4.618130 2.804025 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804025 4.618130 4.995155 4.312368 13 H 2.931987 1.109887 3.414315 5.290566 5.903419 14 H 4.415577 3.414315 1.109887 2.944475 5.023873 15 H 4.465671 3.538565 1.109654 2.803424 4.937108 16 H 2.852655 1.109654 3.538565 5.364812 5.897708 17 S 3.963700 1.779869 1.779869 4.472518 5.984897 18 O 4.922316 2.641376 2.641376 5.341630 6.954543 19 O 4.712807 2.638760 2.638760 5.148535 6.673133 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023873 2.944475 0.000000 14 H 5.903419 5.290566 3.867779 0.000000 15 H 5.897708 5.364813 4.388980 1.750168 0.000000 16 H 4.937108 2.803425 1.750168 4.388979 4.188464 17 S 5.984897 4.472518 2.429022 2.429022 2.428903 18 O 6.954543 5.341629 2.704596 2.704596 3.369244 19 O 6.673134 5.148536 3.463191 3.463191 2.720250 16 17 18 19 16 H 0.000000 17 S 2.428903 0.000000 18 O 3.369244 1.446649 0.000000 19 O 2.720250 1.446151 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256282 0.6775245 0.6016346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488636712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356481313 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029862 -0.000011417 0.000136958 2 6 0.000029863 0.000011390 0.000136964 3 6 0.000015766 -0.000019300 -0.000037074 4 6 -0.000005701 0.000008656 -0.000222283 5 6 -0.000005701 -0.000008618 -0.000222263 6 6 0.000015766 0.000019305 -0.000037073 7 6 0.000020429 -0.000015488 0.000284030 8 6 0.000020429 0.000015435 0.000284033 9 1 0.000001201 -0.000001731 -0.000003256 10 1 -0.000011022 -0.000003257 -0.000030933 11 1 -0.000011024 0.000003264 -0.000030927 12 1 0.000001200 0.000001732 -0.000003251 13 1 0.000007300 -0.000002544 0.000056498 14 1 0.000007299 0.000002543 0.000056498 15 1 0.000005450 -0.000032561 0.000017909 16 1 0.000005452 0.000032556 0.000017908 17 16 -0.000073902 0.000000011 0.000041427 18 8 0.000380840 0.000000003 -0.000236305 19 8 -0.000433508 0.000000023 -0.000208861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433508 RMS 0.000115195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039274139 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.78176 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740943 -0.709733 -0.123640 2 6 0 0.740996 0.709699 -0.123518 3 6 0 1.944867 1.409079 -0.170290 4 6 0 3.152785 0.697761 -0.213646 5 6 0 3.152733 -0.697960 -0.213766 6 6 0 1.944761 -1.409196 -0.170533 7 6 0 -0.604375 -1.348075 -0.053797 8 6 0 -0.604274 1.348130 -0.053564 9 1 0 1.950374 2.497482 -0.169969 10 1 0 4.095802 1.242327 -0.246013 11 1 0 4.095709 -1.242591 -0.246227 12 1 0 1.950187 -2.497598 -0.170399 13 1 0 -0.821570 -1.942856 -0.965376 14 1 0 -0.821424 1.943084 -0.965041 15 1 0 -0.664583 2.087012 0.772186 16 1 0 -0.664740 -2.087095 0.771826 17 16 0 -1.746307 0.000051 0.161262 18 8 0 -2.701557 0.000181 -0.925152 19 8 0 -2.236218 -0.000048 1.521950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414445 2.164878 13 H 2.161147 3.191611 4.418235 4.830471 4.231993 14 H 3.191612 2.161147 2.927312 4.231993 4.830471 15 H 3.255732 2.162159 2.856061 4.180214 4.827015 16 H 2.162159 3.255732 4.463280 4.827015 4.180214 17 S 2.602187 2.602187 3.964852 4.962707 4.962707 18 O 3.605164 3.605164 4.913661 5.938533 5.938533 19 O 3.474925 3.474925 4.725546 5.704435 5.704435 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696205 0.000000 9 H 3.906681 4.618283 2.803709 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803709 4.618283 4.995080 4.312357 13 H 2.927312 1.109917 3.421871 5.294614 5.902831 14 H 4.418236 3.421871 1.109917 2.936386 5.018682 15 H 4.463280 3.533510 1.109706 2.809652 4.940799 16 H 2.856061 1.109706 3.533510 5.361357 5.897780 17 S 3.964852 1.779805 1.779805 4.473514 5.986599 18 O 4.913661 2.641066 2.641066 5.333599 6.943216 19 O 4.725546 2.638762 2.638762 5.160212 6.690565 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018682 2.936386 0.000000 14 H 5.902832 5.294615 3.885940 0.000000 15 H 5.897780 5.361356 4.391310 1.750221 0.000000 16 H 4.940799 2.809652 1.750221 4.391310 4.174107 17 S 5.986599 4.473514 2.428856 2.428856 2.428736 18 O 6.943216 5.333599 2.703953 2.703953 3.374179 19 O 6.690565 5.160212 3.458688 3.458688 2.718087 16 17 18 19 16 H 0.000000 17 S 2.428736 0.000000 18 O 3.374179 1.446651 0.000000 19 O 2.718087 1.446196 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259823 0.6771897 0.6013095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294164598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413133830 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027355 -0.000011616 0.000122111 2 6 0.000027356 0.000011594 0.000122113 3 6 0.000012599 -0.000019085 -0.000033178 4 6 -0.000009403 0.000008581 -0.000198247 5 6 -0.000009403 -0.000008545 -0.000198267 6 6 0.000012602 0.000019090 -0.000033172 7 6 0.000016967 -0.000013878 0.000254431 8 6 0.000016968 0.000013835 0.000254435 9 1 0.000000951 -0.000001714 -0.000002900 10 1 -0.000011343 -0.000003248 -0.000027496 11 1 -0.000011341 0.000003253 -0.000027499 12 1 0.000000953 0.000001714 -0.000002904 13 1 0.000006973 -0.000000264 0.000053104 14 1 0.000006975 0.000000246 0.000053105 15 1 0.000004883 -0.000031320 0.000013587 16 1 0.000004887 0.000031319 0.000013600 17 16 -0.000067267 -0.000000012 0.000037312 18 8 0.000350354 0.000000008 -0.000200931 19 8 -0.000381068 0.000000042 -0.000199202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381068 RMS 0.000103285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043987564 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.02604 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741704 -0.709707 -0.117595 2 6 0 0.741757 0.709672 -0.117472 3 6 0 1.945353 1.409044 -0.171927 4 6 0 3.152950 0.697769 -0.223428 5 6 0 3.152898 -0.697967 -0.223549 6 6 0 1.945248 -1.409160 -0.172171 7 6 0 -0.603069 -1.348380 -0.041279 8 6 0 -0.602968 1.348432 -0.041047 9 1 0 1.950832 2.497448 -0.171692 10 1 0 4.095720 1.242336 -0.262316 11 1 0 4.095627 -1.242598 -0.262531 12 1 0 1.950645 -2.497565 -0.172123 13 1 0 -0.820064 -1.951869 -0.947196 14 1 0 -0.819918 1.952094 -0.946860 15 1 0 -0.662101 2.079702 0.791602 16 1 0 -0.662256 -2.079789 0.791244 17 16 0 -1.746744 0.000051 0.161805 18 8 0 -2.690384 0.000181 -0.934706 19 8 0 -2.251147 -0.000046 1.517233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195548 4.420894 4.830038 4.228518 14 H 3.195548 2.161093 2.922695 4.228518 4.830038 15 H 3.252400 2.161993 2.859543 4.182659 4.827027 16 H 2.161993 3.252400 4.460860 4.827027 4.182659 17 S 2.602728 2.602728 3.965881 4.964093 4.964093 18 O 3.598727 3.598727 4.904771 5.927656 5.927656 19 O 3.483308 3.483308 4.738081 5.720238 5.720238 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696813 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.922695 1.109942 3.429319 5.298650 5.902283 14 H 4.420894 3.429319 1.109942 2.928370 5.013567 15 H 4.460861 3.528303 1.109755 2.816001 4.944571 16 H 2.859543 1.109755 3.528303 5.357851 5.897868 17 S 3.965881 1.779748 1.779748 4.474402 5.988116 18 O 4.904771 2.640779 2.640779 5.325356 6.931541 19 O 4.738081 2.638774 2.638774 5.171709 6.707685 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013567 2.928370 0.000000 14 H 5.902283 5.298650 3.903963 0.000000 15 H 5.897868 5.357852 4.393397 1.750269 0.000000 16 H 4.944571 2.816001 1.750269 4.393397 4.159491 17 S 5.988116 4.474402 2.428706 2.428706 2.428588 18 O 6.931541 5.325356 2.703471 2.703471 3.379124 19 O 6.707685 5.171710 3.454131 3.454131 2.716057 16 17 18 19 16 H 0.000000 17 S 2.428588 0.000000 18 O 3.379124 1.446649 0.000000 19 O 2.716057 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262963 0.6768911 0.6010196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120662787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463474815 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024981 -0.000011792 0.000107488 2 6 0.000024981 0.000011770 0.000107488 3 6 0.000009816 -0.000018890 -0.000029298 4 6 -0.000012477 0.000008505 -0.000174562 5 6 -0.000012478 -0.000008475 -0.000174547 6 6 0.000009815 0.000018895 -0.000029294 7 6 0.000013591 -0.000012429 0.000225004 8 6 0.000013591 0.000012388 0.000225001 9 1 0.000000735 -0.000001698 -0.000002559 10 1 -0.000011593 -0.000003238 -0.000024114 11 1 -0.000011594 0.000003243 -0.000024111 12 1 0.000000733 0.000001699 -0.000002555 13 1 0.000006662 0.000001986 0.000049672 14 1 0.000006660 -0.000001988 0.000049672 15 1 0.000004329 -0.000030021 0.000009333 16 1 0.000004329 0.000030019 0.000009331 17 16 -0.000061414 0.000000010 0.000033278 18 8 0.000319077 -0.000000001 -0.000166584 19 8 -0.000329742 0.000000019 -0.000188642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329742 RMS 0.000091561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049816267 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.27033 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742442 -0.709684 -0.111556 2 6 0 0.742495 0.709648 -0.111434 3 6 0 1.945762 1.409012 -0.173565 4 6 0 3.152985 0.697777 -0.233197 5 6 0 3.152932 -0.697973 -0.233318 6 6 0 1.945657 -1.409128 -0.173808 7 6 0 -0.601775 -1.348649 -0.028742 8 6 0 -0.601674 1.348699 -0.028510 9 1 0 1.951215 2.497419 -0.173414 10 1 0 4.095463 1.242344 -0.278594 11 1 0 4.095370 -1.242603 -0.278808 12 1 0 1.951028 -2.497535 -0.173844 13 1 0 -0.818581 -1.960809 -0.928895 14 1 0 -0.818435 1.961030 -0.928556 15 1 0 -0.659637 2.072264 0.810984 16 1 0 -0.659792 -2.072355 0.810626 17 16 0 -1.747122 0.000051 0.162344 18 8 0 -2.679038 0.000182 -0.944142 19 8 0 -2.265965 -0.000046 1.512356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413593 1.402426 0.000000 5 C 2.413593 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816158 8 C 2.459774 1.490656 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199459 4.423552 4.829639 4.225104 14 H 3.199459 2.161053 2.918136 4.225104 4.829639 15 H 3.249021 2.161840 2.863101 4.185166 4.827056 16 H 2.161840 3.249022 4.458415 4.827056 4.185166 17 S 2.603204 2.603204 3.966786 4.965311 4.965311 18 O 3.592162 3.592162 4.895647 5.916466 5.916466 19 O 3.491588 3.491588 4.750412 5.735759 5.735759 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697349 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.918136 1.109963 3.436653 5.302671 5.901772 14 H 4.423552 3.436653 1.109963 2.920430 5.008528 15 H 4.458415 3.522945 1.109799 2.822471 4.948426 16 H 2.863100 1.109799 3.522945 5.354300 5.897973 17 S 3.966786 1.779698 1.779698 4.475184 5.989450 18 O 4.895647 2.640515 2.640515 5.316902 6.919521 19 O 4.750412 2.638796 2.638796 5.183026 6.724492 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008528 2.920430 0.000000 14 H 5.901772 5.302671 3.921839 0.000000 15 H 5.897972 5.354300 4.395238 1.750311 0.000000 16 H 4.948426 2.822471 1.750311 4.395238 4.144619 17 S 5.989450 4.475184 2.428572 2.428572 2.428461 18 O 6.919521 5.316903 2.703149 2.703149 3.384076 19 O 6.724492 5.183025 3.449524 3.449524 2.714163 16 17 18 19 16 H 0.000000 17 S 2.428461 0.000000 18 O 3.384076 1.446644 0.000000 19 O 2.714163 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265709 0.6766287 0.6007649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968149046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507567512 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022745 -0.000011968 0.000093065 2 6 0.000022748 0.000011952 0.000093069 3 6 0.000007385 -0.000018719 -0.000025435 4 6 -0.000014925 0.000008427 -0.000151132 5 6 -0.000014926 -0.000008399 -0.000151147 6 6 0.000007389 0.000018723 -0.000025436 7 6 0.000010307 -0.000011156 0.000195711 8 6 0.000010309 0.000011122 0.000195717 9 1 0.000000544 -0.000001685 -0.000002222 10 1 -0.000011783 -0.000003230 -0.000020766 11 1 -0.000011781 0.000003234 -0.000020767 12 1 0.000000545 0.000001686 -0.000002224 13 1 0.000006352 0.000004175 0.000046202 14 1 0.000006354 -0.000004190 0.000046200 15 1 0.000003782 -0.000028663 0.000005122 16 1 0.000003786 0.000028663 0.000005133 17 16 -0.000056236 -0.000000014 0.000029235 18 8 0.000286955 0.000000005 -0.000133274 19 8 -0.000279550 0.000000037 -0.000177051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286955 RMS 0.000080021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057216314 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51461 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743157 -0.709664 -0.105524 2 6 0 0.743210 0.709627 -0.105401 3 6 0 1.946094 1.408985 -0.175201 4 6 0 3.152888 0.697784 -0.242953 5 6 0 3.152835 -0.697978 -0.243073 6 6 0 1.945988 -1.409100 -0.175444 7 6 0 -0.600494 -1.348883 -0.016189 8 6 0 -0.600393 1.348930 -0.015956 9 1 0 1.951523 2.497394 -0.175134 10 1 0 4.095030 1.242352 -0.294846 11 1 0 4.094937 -1.242607 -0.295061 12 1 0 1.951336 -2.497510 -0.175565 13 1 0 -0.817122 -1.969671 -0.910475 14 1 0 -0.816974 1.969889 -0.910136 15 1 0 -0.657196 2.064701 0.830323 16 1 0 -0.657350 -2.064795 0.829968 17 16 0 -1.747441 0.000051 0.162877 18 8 0 -2.667520 0.000182 -0.953459 19 8 0 -2.280668 -0.000044 1.507318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203344 4.426207 4.829273 4.221752 14 H 3.203344 2.161026 2.913638 4.221752 4.829273 15 H 3.245597 2.161699 2.866733 4.187734 4.827102 16 H 2.161699 3.245597 4.455943 4.827102 4.187734 17 S 2.603615 2.603615 3.967567 4.966362 4.966362 18 O 3.585470 3.585470 4.886291 5.904965 5.904965 19 O 3.499762 3.499762 4.762536 5.750994 5.750994 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.913638 1.109980 3.443871 5.306674 5.901298 14 H 4.426206 3.443871 1.109980 2.912571 5.003566 15 H 4.455944 3.517436 1.109840 2.829060 4.952364 16 H 2.866733 1.109840 3.517436 5.350702 5.898096 17 S 3.967567 1.779656 1.779656 4.475858 5.990599 18 O 4.886291 2.640274 2.640274 5.308240 6.907158 19 O 4.762536 2.638829 2.638829 5.194158 6.740984 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003566 2.912570 0.000000 14 H 5.901298 5.306674 3.939560 0.000000 15 H 5.898096 5.350703 4.396830 1.750348 0.000000 16 H 4.952364 2.829060 1.750348 4.396830 4.129497 17 S 5.990599 4.475858 2.428453 2.428453 2.428353 18 O 6.907158 5.308240 2.702987 2.702987 3.389030 19 O 6.740984 5.194159 3.444868 3.444868 2.712408 16 17 18 19 16 H 0.000000 17 S 2.428353 0.000000 18 O 3.389030 1.446635 0.000000 19 O 2.712408 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268066 0.6764025 0.6005452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836560502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545467635 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020626 -0.000012098 0.000078805 2 6 0.000020626 0.000012082 0.000078805 3 6 0.000005352 -0.000018571 -0.000021599 4 6 -0.000016781 0.000008378 -0.000127985 5 6 -0.000016781 -0.000008355 -0.000127975 6 6 0.000005350 0.000018574 -0.000021588 7 6 0.000007094 -0.000010033 0.000166562 8 6 0.000007095 0.000010002 0.000166563 9 1 0.000000385 -0.000001673 -0.000001886 10 1 -0.000011903 -0.000003222 -0.000017462 11 1 -0.000011904 0.000003226 -0.000017461 12 1 0.000000384 0.000001674 -0.000001884 13 1 0.000006060 0.000006327 0.000042688 14 1 0.000006058 -0.000006328 0.000042688 15 1 0.000003246 -0.000027250 0.000000975 16 1 0.000003247 0.000027248 0.000000973 17 16 -0.000051844 0.000000013 0.000025351 18 8 0.000254039 -0.000000004 -0.000100909 19 8 -0.000230349 0.000000011 -0.000164660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254039 RMS 0.000068690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066974537 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75890 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 0.697414 -0.732626 -0.667229 2 6 0 0.697540 0.732797 -0.667139 3 6 0 1.846633 1.414172 -0.077495 4 6 0 2.896142 0.724969 0.426642 5 6 0 2.895997 -0.725382 0.426559 6 6 0 1.846311 -1.414314 -0.077580 7 6 0 -0.429351 -1.421672 -1.023660 8 6 0 -0.429165 1.422185 -1.023283 9 1 0 1.828774 2.504057 -0.077814 10 1 0 3.763746 1.231111 0.848821 11 1 0 3.763525 -1.231746 0.848629 12 1 0 1.828200 -2.504192 -0.078002 13 1 0 -1.142428 -1.089036 -1.772415 14 1 0 -1.142235 1.089945 -1.772209 15 1 0 -0.543453 2.476168 -0.797832 16 1 0 -0.543842 -2.475712 -0.798563 17 16 0 -1.775511 0.000157 0.359307 18 8 0 -3.084007 -0.000335 -0.202767 19 8 0 -1.377717 -0.000112 1.724373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465423 0.000000 3 C 2.505440 1.460262 0.000000 4 C 2.855791 2.455661 1.353005 0.000000 5 C 2.455646 2.855815 2.435760 1.450352 0.000000 6 C 1.460257 2.505462 2.828486 2.435758 1.353006 7 C 1.368000 2.457382 3.757304 4.215489 3.694035 8 C 2.457471 1.368049 2.464515 3.694057 4.215542 9 H 3.479009 2.182741 1.090032 2.135158 3.438406 10 H 3.944244 3.456599 2.137030 1.089565 2.181550 11 H 3.456586 3.944268 3.396036 2.181550 1.089565 12 H 2.182731 3.479019 3.918407 3.438408 2.135167 13 H 2.175656 2.815349 4.251268 4.943330 4.612657 14 H 2.815501 2.175661 3.451160 4.612660 4.943411 15 H 3.442843 2.143942 2.712791 4.049302 4.855809 16 H 2.143902 3.442794 4.622284 4.855819 4.049330 17 S 2.775987 2.776029 3.912820 4.728026 4.727993 18 O 3.879577 3.879847 5.131055 6.056764 6.056582 19 O 3.250001 3.250105 3.955169 4.525011 4.524928 6 7 8 9 10 6 C 0.000000 7 C 2.464499 0.000000 8 C 3.757376 2.843857 0.000000 9 H 3.918410 4.626564 2.676312 0.000000 10 H 3.396035 5.303348 4.595844 2.494626 0.000000 11 H 2.137032 4.595840 5.303400 4.307874 2.462857 12 H 1.090029 2.676314 4.626628 5.008249 4.307880 13 H 3.451207 1.086167 2.715911 4.960849 6.026981 14 H 4.251410 2.716016 1.086159 3.701024 5.564025 15 H 4.622293 3.906043 1.083868 2.479247 4.776358 16 H 2.712787 1.083872 3.906053 5.562993 5.916902 17 S 3.912697 2.397153 2.397158 4.410382 5.695458 18 O 5.130599 3.121099 3.121697 5.515705 7.036619 19 O 3.954916 3.236034 3.236092 4.449756 5.358838 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.564046 3.701126 0.000000 14 H 6.027065 4.961012 2.178980 0.000000 15 H 5.916885 5.562992 3.744230 1.797099 0.000000 16 H 4.776412 2.479235 1.797098 3.744325 4.951880 17 S 5.695432 4.410186 2.476161 2.476295 2.997928 18 O 7.036369 5.514947 2.723747 2.724396 3.597441 19 O 5.358752 4.449368 3.669965 3.670117 3.631733 16 17 18 19 16 H 0.000000 17 S 2.997932 0.000000 18 O 3.596512 1.424109 0.000000 19 O 3.631687 1.421846 2.573964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898761 0.6992212 0.6531511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4157867400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= -0.014225 0.000010 -0.026968 Rot= 0.999997 0.000018 0.002399 0.000003 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376797616832E-02 A.U. after 21 cycles NFock= 20 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160013 -0.000125093 -0.000161570 2 6 0.000142080 0.000161606 -0.000155514 3 6 -0.000015989 0.000144398 0.000086078 4 6 0.000061841 -0.000026170 0.000121045 5 6 0.000057745 0.000025353 0.000126634 6 6 -0.000004702 -0.000142229 0.000075214 7 6 0.001462271 -0.001563316 -0.002351464 8 6 0.001504167 0.001533216 -0.002349696 9 1 0.000013076 0.000010025 0.000025849 10 1 0.000003953 -0.000009707 0.000008204 11 1 0.000002898 0.000009443 0.000010715 12 1 0.000013312 -0.000011315 0.000027483 13 1 0.000096295 -0.000103105 0.000231645 14 1 0.000088753 0.000097143 0.000238517 15 1 0.000258148 0.000146457 -0.000380486 16 1 0.000254497 -0.000146985 -0.000380522 17 16 -0.003914922 -0.000010401 0.004236642 18 8 -0.000433314 0.000007333 -0.000394493 19 8 0.000249878 0.000003347 0.000985718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236642 RMS 0.000988929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003848 at pt 21 Maximum DWI gradient std dev = 0.054139186 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696105 -0.734776 -0.668839 2 6 0 0.696237 0.734979 -0.668716 3 6 0 1.847627 1.414737 -0.076428 4 6 0 2.895969 0.725755 0.427090 5 6 0 2.895806 -0.726162 0.427028 6 6 0 1.847311 -1.414858 -0.076563 7 6 0 -0.417873 -1.429981 -1.036680 8 6 0 -0.417646 1.430462 -1.036323 9 1 0 1.829614 2.504714 -0.076331 10 1 0 3.764061 1.230753 0.849669 11 1 0 3.763778 -1.231393 0.849576 12 1 0 1.829036 -2.504831 -0.076547 13 1 0 -1.147665 -1.088344 -1.764318 14 1 0 -1.147565 1.089112 -1.763972 15 1 0 -0.527036 2.486949 -0.821083 16 1 0 -0.527478 -2.486497 -0.821698 17 16 0 -1.784018 0.000124 0.368560 18 8 0 -3.086048 -0.000297 -0.204441 19 8 0 -1.376730 -0.000097 1.728842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469755 0.000000 3 C 2.509453 1.462387 0.000000 4 C 2.858953 2.457579 1.351757 0.000000 5 C 2.457577 2.858967 2.436308 1.451918 0.000000 6 C 1.462388 2.509465 2.829594 2.436303 1.351757 7 C 1.363659 2.462456 3.761249 4.215611 3.690295 8 C 2.462466 1.363659 2.460306 3.690289 4.215613 9 H 3.482844 2.183444 1.090126 2.134300 3.439287 10 H 3.947344 3.458733 2.136405 1.089578 2.182203 11 H 3.458733 3.947359 3.395751 2.182205 1.089578 12 H 2.183446 3.482853 3.919611 3.439285 2.134302 13 H 2.173608 2.815106 4.252782 4.944107 4.613332 14 H 2.815138 2.173615 3.453261 4.613345 4.944144 15 H 3.449458 2.142197 2.709828 4.046813 4.857747 16 H 2.142206 3.449462 4.627761 4.857780 4.046847 17 S 2.786984 2.787044 3.922752 4.736268 4.736207 18 O 3.880696 3.880961 5.134184 6.058919 6.058730 19 O 3.253500 3.253584 3.956922 4.525193 4.525091 6 7 8 9 10 6 C 0.000000 7 C 2.460308 0.000000 8 C 3.761252 2.860443 0.000000 9 H 3.919612 4.631986 2.669416 0.000000 10 H 3.395746 5.303432 4.591680 2.494501 0.000000 11 H 2.136408 4.591689 5.303433 4.307759 2.462146 12 H 1.090126 2.669412 4.631985 5.009544 4.307758 13 H 3.453261 1.085711 2.721633 4.962213 6.027951 14 H 4.252823 2.721624 1.085714 3.703466 5.565542 15 H 4.627735 3.924377 1.083724 2.471593 4.773149 16 H 2.709845 1.083723 3.924372 5.569887 5.918507 17 S 3.922609 2.426160 2.426218 4.419189 5.703252 18 O 5.133748 3.139390 3.139978 5.518625 7.039220 19 O 3.956700 3.257619 3.257680 4.451221 5.358700 11 12 13 14 15 11 H 0.000000 12 H 2.494509 0.000000 13 H 5.565535 3.703479 0.000000 14 H 6.027991 4.962256 2.177456 0.000000 15 H 5.918467 5.569854 3.749345 1.796676 0.000000 16 H 4.773188 2.471588 1.796663 3.749316 4.973446 17 S 5.703161 4.418945 2.477675 2.477632 3.029777 18 O 7.038939 5.517889 2.715582 2.716001 3.621488 19 O 5.358546 4.450849 3.665912 3.665875 3.661897 16 17 18 19 16 H 0.000000 17 S 3.029669 0.000000 18 O 3.620563 1.422537 0.000000 19 O 3.661784 1.419947 2.580572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744790 0.6971906 0.6516680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1075996209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000257 -0.000001 -0.000269 Rot= 1.000000 0.000001 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318069868814E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.06D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051790 -0.000357393 -0.000337510 2 6 -0.000050011 0.000357636 -0.000335470 3 6 0.000141196 0.000161139 0.000198759 4 6 0.000025818 0.000084055 0.000163448 5 6 0.000024061 -0.000083174 0.000164173 6 6 0.000141072 -0.000159831 0.000195697 7 6 0.002756057 -0.002283060 -0.003676640 8 6 0.002754715 0.002282912 -0.003680205 9 1 0.000020715 0.000013953 0.000036402 10 1 0.000002607 -0.000010755 0.000024614 11 1 0.000002265 0.000010710 0.000024996 12 1 0.000020812 -0.000013845 0.000035907 13 1 0.000010571 -0.000081742 0.000243739 14 1 0.000012449 0.000082208 0.000245293 15 1 0.000408114 0.000216812 -0.000588315 16 1 0.000408171 -0.000217297 -0.000587347 17 16 -0.006251537 -0.000008940 0.006825481 18 8 -0.000715032 0.000005111 -0.000604542 19 8 0.000339748 0.000001500 0.001651517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825481 RMS 0.001589665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.030114115 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695141 -0.736591 -0.670340 2 6 0 0.695276 0.736797 -0.670213 3 6 0 1.848546 1.415186 -0.075534 4 6 0 2.895871 0.726383 0.427624 5 6 0 2.895704 -0.726788 0.427564 6 6 0 1.848231 -1.415304 -0.075676 7 6 0 -0.406723 -1.437882 -1.049890 8 6 0 -0.406493 1.438362 -1.049539 9 1 0 1.830409 2.505240 -0.074855 10 1 0 3.764203 1.230437 0.850849 11 1 0 3.763911 -1.231077 0.850766 12 1 0 1.829835 -2.505354 -0.075086 13 1 0 -1.151713 -1.088630 -1.757662 14 1 0 -1.151606 1.089390 -1.757315 15 1 0 -0.509615 2.497578 -0.845651 16 1 0 -0.510056 -2.497125 -0.846246 17 16 0 -1.792596 0.000115 0.377963 18 8 0 -3.088071 -0.000286 -0.206067 19 8 0 -1.375882 -0.000095 1.733526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473389 0.000000 3 C 2.512823 1.464202 0.000000 4 C 2.861648 2.459263 1.350743 0.000000 5 C 2.459261 2.861657 2.436739 1.453171 0.000000 6 C 1.464203 2.512831 2.830489 2.436736 1.350743 7 C 1.360137 2.467344 3.765051 4.215948 3.687079 8 C 2.467349 1.360138 2.456506 3.687076 4.215947 9 H 3.486102 2.184118 1.090205 2.133548 3.439954 10 H 3.949982 3.460582 2.135897 1.089582 2.182702 11 H 3.460582 3.949991 3.395491 2.182703 1.089583 12 H 2.184119 3.486107 3.920584 3.439953 2.133549 13 H 2.171882 2.815332 4.254434 4.944966 4.613863 14 H 2.815350 2.171885 3.454771 4.613871 4.944989 15 H 3.455723 2.140768 2.706580 4.044217 4.859404 16 H 2.140776 3.455729 4.632836 4.859433 4.044241 17 S 2.798306 2.798371 3.932684 4.744645 4.744577 18 O 3.882060 3.882324 5.137197 6.061120 6.060929 19 O 3.257321 3.257402 3.958870 4.525596 4.525491 6 7 8 9 10 6 C 0.000000 7 C 2.456506 0.000000 8 C 3.765049 2.876245 0.000000 9 H 3.920584 4.637205 2.663075 0.000000 10 H 3.395489 5.303712 4.587963 2.494315 0.000000 11 H 2.135899 4.587968 5.303709 4.307583 2.461515 12 H 1.090205 2.663068 4.637199 5.010594 4.307583 13 H 3.454773 1.085324 2.728091 4.963950 6.028983 14 H 4.254459 2.728077 1.085321 3.705093 5.566650 15 H 4.632811 3.942100 1.083579 2.463716 4.769620 16 H 2.706590 1.083579 3.942094 5.576421 5.919809 17 S 3.932534 2.455045 2.455117 4.427964 5.710983 18 O 5.136765 3.157269 3.157850 5.521443 7.041691 19 O 3.958653 3.279316 3.279379 4.452780 5.358526 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 5.566646 3.705104 0.000000 14 H 6.029010 4.963977 2.178020 0.000000 15 H 5.919774 5.576390 3.755655 1.796185 0.000000 16 H 4.769645 2.463706 1.796179 3.755625 4.994703 17 S 5.710880 4.427712 2.481329 2.481291 3.062776 18 O 7.041406 5.520718 2.709506 2.709920 3.646482 19 O 5.358363 4.452417 3.663817 3.663776 3.693365 16 17 18 19 16 H 0.000000 17 S 3.062646 0.000000 18 O 3.645572 1.421038 0.000000 19 O 3.693242 1.418168 2.587202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592604 0.6950814 0.6501961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7956397087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238004776946E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-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 -0.000080792 -0.000411375 -0.000429661 2 6 -0.000080338 0.000412167 -0.000428765 3 6 0.000208424 0.000147849 0.000223713 4 6 0.000028769 0.000104192 0.000216407 5 6 0.000027912 -0.000103623 0.000216620 6 6 0.000208480 -0.000147020 0.000221640 7 6 0.003402615 -0.002600234 -0.004500942 8 6 0.003403619 0.002600172 -0.004502232 9 1 0.000022849 0.000012992 0.000043506 10 1 0.000000937 -0.000010520 0.000036343 11 1 0.000000763 0.000010509 0.000036523 12 1 0.000022923 -0.000012930 0.000043203 13 1 0.000007660 -0.000089697 0.000217599 14 1 0.000007752 0.000089398 0.000217649 15 1 0.000514642 0.000252933 -0.000739875 16 1 0.000514635 -0.000252911 -0.000739426 17 16 -0.007671275 -0.000006683 0.008434560 18 8 -0.000877887 0.000003960 -0.000694324 19 8 0.000338312 0.000000822 0.002127461 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434560 RMS 0.001946813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002222 at pt 67 Maximum DWI gradient std dev = 0.016369021 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.73267 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694511 -0.738092 -0.671796 2 6 0 0.694646 0.738300 -0.671667 3 6 0 1.849410 1.415523 -0.074780 4 6 0 2.895851 0.726872 0.428255 5 6 0 2.895682 -0.727275 0.428195 6 6 0 1.849095 -1.415639 -0.074927 7 6 0 -0.395884 -1.445276 -1.063306 8 6 0 -0.395651 1.445755 -1.062958 9 1 0 1.831145 2.505638 -0.073370 10 1 0 3.764239 1.230168 0.852259 11 1 0 3.763943 -1.230808 0.852180 12 1 0 1.830573 -2.505751 -0.073609 13 1 0 -1.154356 -1.089640 -1.752731 14 1 0 -1.154246 1.090392 -1.752383 15 1 0 -0.491420 2.507840 -0.871505 16 1 0 -0.491861 -2.507384 -0.872087 17 16 0 -1.801238 0.000109 0.387513 18 8 0 -3.090093 -0.000279 -0.207577 19 8 0 -1.375228 -0.000093 1.738460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476393 0.000000 3 C 2.515607 1.465737 0.000000 4 C 2.863936 2.460744 1.349934 0.000000 5 C 2.460743 2.863943 2.437058 1.454148 0.000000 6 C 1.465738 2.515612 2.831162 2.437057 1.349934 7 C 1.357331 2.471971 3.768646 4.216456 3.684360 8 C 2.471973 1.357332 2.453102 3.684358 4.216453 9 H 3.488816 2.184736 1.090270 2.132894 3.440427 10 H 3.952217 3.462179 2.135492 1.089579 2.183072 11 H 3.462179 3.952224 3.395255 2.183073 1.089580 12 H 2.184738 3.488820 3.921319 3.440427 2.132895 13 H 2.170326 2.815825 4.256051 4.945765 4.614169 14 H 2.815835 2.170327 3.455722 4.614176 4.945782 15 H 3.461560 2.139617 2.703223 4.041636 4.860828 16 H 2.139623 3.461565 4.637505 4.860854 4.041655 17 S 2.809954 2.810023 3.942632 4.753156 4.753084 18 O 3.883696 3.883958 5.140119 6.063379 6.063188 19 O 3.261563 3.261643 3.961073 4.526282 4.526175 6 7 8 9 10 6 C 0.000000 7 C 2.453100 0.000000 8 C 3.768643 2.891031 0.000000 9 H 3.921319 4.642128 2.657302 0.000000 10 H 3.395253 5.304150 4.584672 2.494086 0.000000 11 H 2.135493 4.584674 5.304146 4.307364 2.460976 12 H 1.090270 2.657295 4.642120 5.011389 4.307364 13 H 3.455723 1.084926 2.734895 4.965832 6.029930 14 H 4.256067 2.734876 1.084923 3.706018 5.567333 15 H 4.637482 3.958919 1.083444 2.455876 4.765967 16 H 2.703229 1.083444 3.958914 5.582535 5.920900 17 S 3.942477 2.483754 2.483835 4.436699 5.718703 18 O 5.139691 3.174753 3.175329 5.524149 7.044084 19 O 3.960858 3.301145 3.301210 4.454463 5.358452 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567328 3.706024 0.000000 14 H 6.029950 4.965850 2.180031 0.000000 15 H 5.920869 5.582507 3.762699 1.795674 0.000000 16 H 4.765985 2.455864 1.795670 3.762667 5.015224 17 S 5.718593 4.436442 2.487298 2.487261 3.096687 18 O 7.043799 5.523431 2.705788 2.706195 3.672134 19 O 5.358286 4.454107 3.663919 3.663874 3.725958 16 17 18 19 16 H 0.000000 17 S 3.096543 0.000000 18 O 3.671234 1.419606 0.000000 19 O 3.725828 1.416524 2.593805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442537 0.6928860 0.6487410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4809601898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146203284703E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048462 -0.000396569 -0.000487242 2 6 -0.000048096 0.000397159 -0.000486759 3 6 0.000241385 0.000114281 0.000213491 4 6 0.000040787 0.000096708 0.000264135 5 6 0.000040365 -0.000096288 0.000264049 6 6 0.000241480 -0.000113717 0.000212115 7 6 0.003696821 -0.002620139 -0.004949365 8 6 0.003697477 0.002620306 -0.004950175 9 1 0.000022554 0.000010079 0.000046547 10 1 -0.000001641 -0.000009264 0.000046593 11 1 -0.000001723 0.000009264 0.000046656 12 1 0.000022614 -0.000010038 0.000046332 13 1 0.000021013 -0.000096582 0.000166217 14 1 0.000021105 0.000096407 0.000166274 15 1 0.000577169 0.000255106 -0.000832532 16 1 0.000577154 -0.000255060 -0.000832196 17 16 -0.008401408 -0.000005093 0.009314242 18 8 -0.000957427 0.000003110 -0.000688964 19 8 0.000258831 0.000000331 0.002440584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009314242 RMS 0.002128662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001575 at pt 45 Maximum DWI gradient std dev = 0.011087123 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97691 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694183 -0.739327 -0.673270 2 6 0 0.694320 0.739537 -0.673140 3 6 0 1.850240 1.415752 -0.074144 4 6 0 2.895894 0.727253 0.428988 5 6 0 2.895724 -0.727656 0.428928 6 6 0 1.849925 -1.415867 -0.074294 7 6 0 -0.385294 -1.452085 -1.076930 8 6 0 -0.385059 1.452565 -1.076584 9 1 0 1.831824 2.505916 -0.071899 10 1 0 3.764175 1.229947 0.853900 11 1 0 3.763877 -1.230587 0.853822 12 1 0 1.831254 -2.506027 -0.072145 13 1 0 -1.155738 -1.091087 -1.749469 14 1 0 -1.155627 1.091835 -1.749120 15 1 0 -0.472716 2.517520 -0.898362 16 1 0 -0.473159 -2.517061 -0.898935 17 16 0 -1.809919 0.000104 0.397193 18 8 0 -3.092111 -0.000273 -0.208927 19 8 0 -1.374829 -0.000093 1.743645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517893 1.467043 0.000000 4 C 2.865896 2.462065 1.349282 0.000000 5 C 2.462064 2.865901 2.437276 1.454909 0.000000 6 C 1.467043 2.517897 2.831618 2.437275 1.349282 7 C 1.355078 2.476250 3.771959 4.217048 3.682049 8 C 2.476251 1.355078 2.450062 3.682048 4.217045 9 H 3.491056 2.185292 1.090322 2.132316 3.440740 10 H 3.954129 3.463577 2.135167 1.089570 2.183349 11 H 3.463577 3.954135 3.395031 2.183350 1.089570 12 H 2.185293 3.491059 3.921825 3.440740 2.132317 13 H 2.168905 2.816448 4.257565 4.946489 4.614308 14 H 2.816453 2.168905 3.456256 4.614314 4.946502 15 H 3.466897 2.138673 2.699880 4.039114 4.862021 16 H 2.138679 3.466903 4.641710 4.862044 4.039129 17 S 2.821911 2.821983 3.952592 4.761767 4.761693 18 O 3.885594 3.885855 5.142969 6.065676 6.065485 19 O 3.266306 3.266386 3.963590 4.527298 4.527191 6 7 8 9 10 6 C 0.000000 7 C 2.450060 0.000000 8 C 3.771955 2.904650 0.000000 9 H 3.921825 4.646662 2.652077 0.000000 10 H 3.395030 5.304667 4.581754 2.493829 0.000000 11 H 2.135167 4.581755 5.304662 4.307115 2.460534 12 H 1.090322 2.652069 4.646654 5.011942 4.307115 13 H 3.456256 1.084533 2.741694 4.967715 6.030777 14 H 4.257576 2.741675 1.084530 3.706421 5.567696 15 H 4.641689 3.974581 1.083317 2.448281 4.762301 16 H 2.699885 1.083317 3.974575 5.588132 5.921781 17 S 3.952434 2.512260 2.512347 4.445383 5.726397 18 O 5.142543 3.191872 3.192443 5.526743 7.046396 19 O 3.963377 3.323116 3.323183 4.456333 5.358545 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567692 3.706425 0.000000 14 H 6.030793 4.967727 2.182922 0.000000 15 H 5.921754 5.588106 3.770006 1.795198 0.000000 16 H 4.762315 2.448269 1.795195 3.769974 5.034581 17 S 5.726283 4.445122 2.495358 2.495323 3.131127 18 O 7.046111 5.526032 2.704198 2.704600 3.698084 19 O 5.358377 4.455981 3.666076 3.666028 3.759306 16 17 18 19 16 H 0.000000 17 S 3.130974 0.000000 18 O 3.697193 1.418238 0.000000 19 O 3.759170 1.415003 2.600306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294942 0.6906067 0.6473089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1652967483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493147881912E-03 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017127 -0.000349675 -0.000532918 2 6 0.000017422 0.000350143 -0.000532678 3 6 0.000255082 0.000074920 0.000187401 4 6 0.000053851 0.000078988 0.000306285 5 6 0.000053668 -0.000078666 0.000306049 6 6 0.000255180 -0.000074512 0.000186464 7 6 0.003762029 -0.002450515 -0.005136496 8 6 0.003762489 0.002450814 -0.005136995 9 1 0.000021072 0.000006578 0.000046533 10 1 -0.000004444 -0.000007570 0.000055056 11 1 -0.000004477 0.000007575 0.000055056 12 1 0.000021119 -0.000006550 0.000046377 13 1 0.000042433 -0.000097501 0.000107143 14 1 0.000042494 0.000097390 0.000107198 15 1 0.000601884 0.000234591 -0.000875921 16 1 0.000601864 -0.000234537 -0.000875656 17 16 -0.008640966 -0.000003895 0.009671204 18 8 -0.000980363 0.000002457 -0.000615167 19 8 0.000122537 -0.000000036 0.002631066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009671204 RMS 0.002189386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008581563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22116 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694154 -0.740338 -0.674827 2 6 0 0.694291 0.740549 -0.674697 3 6 0 1.851055 1.415884 -0.073610 4 6 0 2.895986 0.727550 0.429833 5 6 0 2.895816 -0.727952 0.429771 6 6 0 1.850740 -1.415998 -0.073763 7 6 0 -0.374908 -1.458247 -1.090771 8 6 0 -0.374672 1.458728 -1.090426 9 1 0 1.832454 2.506085 -0.070460 10 1 0 3.764014 1.229772 0.855780 11 1 0 3.763716 -1.230412 0.855700 12 1 0 1.831885 -2.506195 -0.070710 13 1 0 -1.155961 -1.092703 -1.747827 14 1 0 -1.155850 1.093448 -1.747476 15 1 0 -0.453782 2.526437 -0.925947 16 1 0 -0.454225 -2.525975 -0.926513 17 16 0 -1.818616 0.000101 0.406993 18 8 0 -3.094124 -0.000269 -0.210073 19 8 0 -1.374750 -0.000094 1.749092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480887 0.000000 3 C 2.519757 1.468157 0.000000 4 C 2.867583 2.463253 1.348754 0.000000 5 C 2.463251 2.867587 2.437406 1.455502 0.000000 6 C 1.468157 2.519760 2.831881 2.437405 1.348754 7 C 1.353254 2.480123 3.774938 4.217664 3.680084 8 C 2.480122 1.353254 2.447368 3.680083 4.217661 9 H 3.492886 2.185780 1.090365 2.131802 3.440925 10 H 3.955773 3.464809 2.134905 1.089556 2.183560 11 H 3.464808 3.955777 3.394816 2.183561 1.089556 12 H 2.185781 3.492888 3.922126 3.440925 2.131802 13 H 2.167583 2.817065 4.258891 4.947100 4.614312 14 H 2.817067 2.167583 3.456482 4.614318 4.947110 15 H 3.471691 2.137895 2.696679 4.036716 4.863005 16 H 2.137900 3.471696 4.645428 4.863025 4.036728 17 S 2.834184 2.834258 3.962563 4.770448 4.770372 18 O 3.887769 3.888029 5.145765 6.067999 6.067809 19 O 3.271652 3.271732 3.966490 4.528696 4.528589 6 7 8 9 10 6 C 0.000000 7 C 2.447366 0.000000 8 C 3.774932 2.916976 0.000000 9 H 3.922127 4.650743 2.647394 0.000000 10 H 3.394815 5.305204 4.579178 2.493556 0.000000 11 H 2.134905 4.579178 5.305200 4.306850 2.460185 12 H 1.090365 2.647386 4.650735 5.012280 4.306850 13 H 3.456481 1.084153 2.748161 4.969453 6.031486 14 H 4.258899 2.748142 1.084151 3.706465 5.567818 15 H 4.645409 3.988872 1.083196 2.441136 4.758749 16 H 2.696682 1.083196 3.988866 5.593152 5.922478 17 S 3.962402 2.540545 2.540636 4.454013 5.734044 18 O 5.145342 3.208655 3.209222 5.529238 7.048624 19 O 3.966278 3.345253 3.345321 4.458459 5.358869 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567813 3.706468 0.000000 14 H 6.031499 4.969460 2.186152 0.000000 15 H 5.922455 5.593129 3.777131 1.794789 0.000000 16 H 4.758760 2.441125 1.794786 3.777099 5.052412 17 S 5.733928 4.453749 2.505311 2.505276 3.165735 18 O 7.048340 5.528531 2.704547 2.704945 3.723993 19 O 5.358700 4.458108 3.670164 3.670114 3.793069 16 17 18 19 16 H 0.000000 17 S 3.165574 0.000000 18 O 3.723109 1.416930 0.000000 19 O 3.792928 1.413593 2.606640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149985 0.6882433 0.6459033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8497592091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481201755008E-03 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099543 -0.000293118 -0.000579104 2 6 0.000099778 0.000293490 -0.000579017 3 6 0.000258993 0.000038734 0.000155846 4 6 0.000063437 0.000059938 0.000342968 5 6 0.000063386 -0.000059684 0.000342669 6 6 0.000259070 -0.000038426 0.000155200 7 6 0.003681534 -0.002167996 -0.005140272 8 6 0.003681850 0.002168382 -0.005140594 9 1 0.000019122 0.000003317 0.000044457 10 1 -0.000007222 -0.000005823 0.000061931 11 1 -0.000007225 0.000005830 0.000061896 12 1 0.000019158 -0.000003293 0.000044344 13 1 0.000065162 -0.000090538 0.000048476 14 1 0.000065204 0.000090471 0.000048523 15 1 0.000596235 0.000200397 -0.000879819 16 1 0.000596217 -0.000200340 -0.000879608 17 16 -0.008535539 -0.000002950 0.009657079 18 8 -0.000966581 0.000001934 -0.000495067 19 8 -0.000052121 -0.000000324 0.002730092 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657079 RMS 0.002167501 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= -0.0001836870 Current lowest Hessian eigenvalue = 0.0000546600 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007304231 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46541 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694435 -0.741162 -0.676537 2 6 0 0.694573 0.741373 -0.676406 3 6 0 1.851870 1.415935 -0.073165 4 6 0 2.896113 0.727782 0.430801 5 6 0 2.895943 -0.728182 0.430739 6 6 0 1.851555 -1.416048 -0.073319 7 6 0 -0.364696 -1.463710 -1.104837 8 6 0 -0.364460 1.464192 -1.104493 9 1 0 1.833044 2.506164 -0.069066 10 1 0 3.763754 1.229641 0.857917 11 1 0 3.763456 -1.230280 0.857836 12 1 0 1.832476 -2.506273 -0.069319 13 1 0 -1.155106 -1.094238 -1.747759 14 1 0 -1.154994 1.094982 -1.747407 15 1 0 -0.434890 2.534446 -0.953994 16 1 0 -0.435335 -2.533981 -0.954555 17 16 0 -1.827305 0.000098 0.416901 18 8 0 -3.096137 -0.000265 -0.210969 19 8 0 -1.375057 -0.000094 1.754817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482535 0.000000 3 C 2.521265 1.469105 0.000000 4 C 2.869038 2.464320 1.348325 0.000000 5 C 2.464319 2.869041 2.437467 1.455964 0.000000 6 C 1.469105 2.521267 2.831983 2.437467 1.348325 7 C 1.351768 2.483545 3.777547 4.218257 3.678419 8 C 2.483544 1.351767 2.445012 3.678418 4.218254 9 H 3.494363 2.186199 1.090399 2.131344 3.441011 10 H 3.957187 3.465895 2.134695 1.089537 2.183723 11 H 3.465895 3.957191 3.394610 2.183724 1.089538 12 H 2.186200 3.494365 3.922258 3.441011 2.131344 13 H 2.166329 2.817548 4.259945 4.947551 4.614201 14 H 2.817548 2.166329 3.456491 4.614206 4.947559 15 H 3.475912 2.137254 2.693733 4.034511 4.863814 16 H 2.137259 3.475917 4.648654 4.863831 4.034521 17 S 2.846795 2.846871 3.972541 4.779162 4.779085 18 O 3.890259 3.890519 5.148532 6.070336 6.070147 19 O 3.277721 3.277802 3.969851 4.530531 4.530424 6 7 8 9 10 6 C 0.000000 7 C 2.445009 0.000000 8 C 3.777542 2.927902 0.000000 9 H 3.922258 4.654329 2.643262 0.000000 10 H 3.394610 5.305718 4.576922 2.493281 0.000000 11 H 2.134695 4.576922 5.305714 4.306583 2.459921 12 H 1.090400 2.643256 4.654321 5.012437 4.306583 13 H 3.456490 1.083792 2.753993 4.970910 6.032010 14 H 4.259951 2.753974 1.083790 3.706297 5.567759 15 H 4.648637 4.001617 1.083076 2.434630 4.755434 16 H 2.693736 1.083077 4.001611 5.597561 5.923027 17 S 3.972379 2.568588 2.568681 4.462587 5.741621 18 O 5.148111 3.225127 3.225690 5.531649 7.050765 19 O 3.969639 3.367584 3.367654 4.460918 5.359483 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 H 5.567754 3.706299 0.000000 14 H 6.032022 4.970915 2.189220 0.000000 15 H 5.923007 5.597540 3.783665 1.794467 0.000000 16 H 4.755443 2.434620 1.794465 3.783635 5.068428 17 S 5.741503 4.462320 2.516977 2.516943 3.200171 18 O 7.050482 5.530946 2.706677 2.707073 3.749544 19 O 5.359314 4.460568 3.676080 3.676029 3.826940 16 17 18 19 16 H 0.000000 17 S 3.200005 0.000000 18 O 3.748667 1.415682 0.000000 19 O 3.826794 1.412284 2.612744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007710 0.6857943 0.6445260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5350022916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143051347686E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190241 -0.000237971 -0.000630903 2 6 0.000190441 0.000238293 -0.000630907 3 6 0.000258431 0.000010561 0.000123312 4 6 0.000067481 0.000043220 0.000374776 5 6 0.000067505 -0.000043021 0.000374457 6 6 0.000258489 -0.000010323 0.000122876 7 6 0.003508869 -0.001827343 -0.005015580 8 6 0.003509066 0.001827775 -0.005015811 9 1 0.000017106 0.000000727 0.000041112 10 1 -0.000009937 -0.000004265 0.000067609 11 1 -0.000009927 0.000004273 0.000067556 12 1 0.000017133 -0.000000711 0.000041029 13 1 0.000085869 -0.000076472 -0.000005453 14 1 0.000085904 0.000076443 -0.000005417 15 1 0.000567682 0.000159802 -0.000853623 16 1 0.000567670 -0.000159750 -0.000853449 17 16 -0.008191969 -0.000002195 0.009382833 18 8 -0.000930661 0.000001510 -0.000346562 19 8 -0.000249392 -0.000000552 0.002762145 ------------------------------------------------------------------- Cartesian Forces: Max 0.009382833 RMS 0.002090395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006529537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70966 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695052 -0.741828 -0.678473 2 6 0 0.695191 0.742040 -0.678343 3 6 0 1.852702 1.415925 -0.072803 4 6 0 2.896260 0.727962 0.431910 5 6 0 2.896090 -0.728363 0.431847 6 6 0 1.852388 -1.416038 -0.072958 7 6 0 -0.354641 -1.468428 -1.119128 8 6 0 -0.354405 1.468911 -1.118784 9 1 0 1.833603 2.506173 -0.067724 10 1 0 3.763384 1.229545 0.860344 11 1 0 3.763086 -1.230185 0.860261 12 1 0 1.833035 -2.506282 -0.067980 13 1 0 -1.153233 -1.095466 -1.749230 14 1 0 -1.153120 1.096209 -1.748878 15 1 0 -0.416307 2.541439 -0.982243 16 1 0 -0.416752 -2.540971 -0.982799 17 16 0 -1.835959 0.000096 0.426902 18 8 0 -3.098158 -0.000262 -0.211569 19 8 0 -1.375824 -0.000096 1.760840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522476 1.469909 0.000000 4 C 2.870287 2.465272 1.347976 0.000000 5 C 2.465270 2.870290 2.437478 1.456325 0.000000 6 C 1.469909 2.522478 2.831962 2.437477 1.347976 7 C 1.350548 2.486485 3.779769 4.218792 3.677020 8 C 2.486483 1.350548 2.442991 3.677020 4.218789 9 H 3.495543 2.186550 1.090427 2.130940 3.441027 10 H 3.958400 3.466847 2.134527 1.089516 2.183852 11 H 3.466846 3.958403 3.394417 2.183853 1.089516 12 H 2.186551 3.495544 3.922259 3.441027 2.130941 13 H 2.165119 2.817783 4.260650 4.947793 4.613987 14 H 2.817781 2.165118 3.456359 4.613992 4.947800 15 H 3.479546 2.136731 2.691147 4.032571 4.864487 16 H 2.136736 3.479551 4.651402 4.864502 4.032580 17 S 2.859776 2.859853 3.982524 4.787871 4.787793 18 O 3.893117 3.893377 5.151297 6.072678 6.072489 19 O 3.284652 3.284734 3.973757 4.532860 4.532753 6 7 8 9 10 6 C 0.000000 7 C 2.442989 0.000000 8 C 3.779764 2.937338 0.000000 9 H 3.922259 4.657393 2.639700 0.000000 10 H 3.394417 5.306176 4.574979 2.493019 0.000000 11 H 2.134527 4.574978 5.306172 4.306324 2.459730 12 H 1.090427 2.639694 4.657386 5.012454 4.306325 13 H 3.456358 1.083456 2.758916 4.971967 6.032303 14 H 4.260654 2.758897 1.083453 3.706048 5.567570 15 H 4.651387 4.012676 1.082956 2.428927 4.752475 16 H 2.691149 1.082956 4.012672 5.601350 5.923471 17 S 3.982360 2.596357 2.596452 4.471102 5.749092 18 O 5.150877 3.241305 3.241865 5.534001 7.052814 19 O 3.973544 3.390137 3.390209 4.463793 5.360445 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567565 3.706049 0.000000 14 H 6.032313 4.971970 2.191676 0.000000 15 H 5.923453 5.601331 3.789249 1.794244 0.000000 16 H 4.752481 2.428918 1.794242 3.789221 5.082411 17 S 5.748973 4.470834 2.530202 2.530168 3.234119 18 O 7.052531 5.533301 2.710463 2.710856 3.774455 19 O 5.360276 4.463443 3.683745 3.683694 3.860645 16 17 18 19 16 H 0.000000 17 S 3.233949 0.000000 18 O 3.773584 1.414493 0.000000 19 O 3.860495 1.411069 2.618555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868085 0.6832580 0.6431776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2213512065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233502313495E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283676 -0.000189096 -0.000688866 2 6 0.000283845 0.000189377 -0.000688927 3 6 0.000256432 -0.000007842 0.000091053 4 6 0.000065253 0.000030013 0.000402444 5 6 0.000065309 -0.000029857 0.000402133 6 6 0.000256468 0.000008034 0.000090759 7 6 0.003279918 -0.001467929 -0.004801773 8 6 0.003280033 0.001468389 -0.004801978 9 1 0.000015290 -0.000001036 0.000036995 10 1 -0.000012668 -0.000003030 0.000072480 11 1 -0.000012650 0.000003037 0.000072420 12 1 0.000015309 0.000001049 0.000036935 13 1 0.000102928 -0.000057247 -0.000052409 14 1 0.000102954 0.000057237 -0.000052389 15 1 0.000523217 0.000118335 -0.000805788 16 1 0.000523213 -0.000118283 -0.000805647 17 16 -0.007689423 -0.000001561 0.008930443 18 8 -0.000883021 0.000001152 -0.000183896 19 8 -0.000456083 -0.000000741 0.002746010 ------------------------------------------------------------------- Cartesian Forces: Max 0.008930443 RMS 0.001977819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006028594 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.95390 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696040 -0.742362 -0.680711 2 6 0 0.696179 0.742575 -0.680581 3 6 0 1.853569 1.415875 -0.072525 4 6 0 2.896409 0.728105 0.433177 5 6 0 2.896239 -0.728504 0.433113 6 6 0 1.853255 -1.415988 -0.072681 7 6 0 -0.344740 -1.472365 -1.133634 8 6 0 -0.344503 1.472850 -1.133291 9 1 0 1.834144 2.506134 -0.066449 10 1 0 3.762885 1.229478 0.863105 11 1 0 3.762588 -1.230117 0.863020 12 1 0 1.833578 -2.506242 -0.066707 13 1 0 -1.150391 -1.096193 -1.752205 14 1 0 -1.150278 1.096936 -1.751853 15 1 0 -0.398281 2.547344 -1.010443 16 1 0 -0.398727 -2.546873 -1.010994 17 16 0 -1.844544 0.000095 0.436975 18 8 0 -3.100196 -0.000260 -0.211825 19 8 0 -1.377124 -0.000098 1.767186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523441 1.470584 0.000000 4 C 2.871348 2.466105 1.347693 0.000000 5 C 2.466104 2.871351 2.437457 1.456609 0.000000 6 C 1.470584 2.523442 2.831863 2.437456 1.347693 7 C 1.349543 2.488922 3.781593 4.219242 3.675863 8 C 2.488920 1.349543 2.441309 3.675864 4.219240 9 H 3.496473 2.186838 1.090448 2.130591 3.441001 10 H 3.959427 3.467669 2.134394 1.089493 2.183956 11 H 3.467668 3.959430 3.394241 2.183956 1.089493 12 H 2.186839 3.496474 3.922173 3.441002 2.130592 13 H 2.163933 2.817671 4.260938 4.947782 4.613679 14 H 2.817669 2.163932 3.456149 4.613683 4.947789 15 H 3.482590 2.136315 2.689004 4.030962 4.865070 16 H 2.136320 3.482595 4.653702 4.865082 4.030969 17 S 2.873157 2.873235 3.992501 4.796524 4.796446 18 O 3.896407 3.896666 5.154089 6.075016 6.074827 19 O 3.292593 3.292676 3.978303 4.535741 4.535633 6 7 8 9 10 6 C 0.000000 7 C 2.441307 0.000000 8 C 3.781589 2.945215 0.000000 9 H 3.922173 4.659922 2.636727 0.000000 10 H 3.394241 5.306553 4.573343 2.492783 0.000000 11 H 2.134394 4.573342 5.306551 4.306086 2.459594 12 H 1.090448 2.636722 4.659915 5.012376 4.306086 13 H 3.456148 1.083148 2.762697 4.972523 6.032320 14 H 4.260941 2.762679 1.083146 3.705833 5.567293 15 H 4.653688 4.021953 1.082831 2.424159 4.749975 16 H 2.689006 1.082831 4.021949 5.604530 5.923858 17 S 3.992337 2.623807 2.623903 4.479555 5.756408 18 O 5.153671 3.257202 3.257760 5.536322 7.054759 19 O 3.978091 3.412938 3.413011 4.467176 5.361802 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.567289 3.705835 0.000000 14 H 6.032329 4.972525 2.193130 0.000000 15 H 5.923843 5.604513 3.793580 1.794121 0.000000 16 H 4.749981 2.424152 1.794120 3.793554 5.094218 17 S 5.756289 4.479286 2.544839 2.544806 3.267289 18 O 7.054477 5.535624 2.715803 2.716193 3.798476 19 O 5.361633 4.466826 3.693095 3.693045 3.893946 16 17 18 19 16 H 0.000000 17 S 3.267116 0.000000 18 O 3.797611 1.413367 0.000000 19 O 3.893791 1.409944 2.624016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731030 0.6806336 0.6418578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9089083988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318287406816E-02 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375158 -0.000148075 -0.000750706 2 6 0.000375297 0.000148328 -0.000750796 3 6 0.000254729 -0.000016900 0.000058644 4 6 0.000056795 0.000020356 0.000426688 5 6 0.000056861 -0.000020234 0.000426403 6 6 0.000254741 0.000017062 0.000058444 7 6 0.003019865 -0.001118159 -0.004528072 8 6 0.003019927 0.001118628 -0.004528289 9 1 0.000013850 -0.000001995 0.000032320 10 1 -0.000015508 -0.000002154 0.000076847 11 1 -0.000015488 0.000002159 0.000076789 12 1 0.000013861 0.000002007 0.000032276 13 1 0.000115698 -0.000035309 -0.000091235 14 1 0.000115717 0.000035312 -0.000091233 15 1 0.000469101 0.000079900 -0.000743698 16 1 0.000469104 -0.000079849 -0.000743582 17 16 -0.007087567 -0.000001022 0.008361752 18 8 -0.000830847 0.000000846 -0.000018317 19 8 -0.000661293 -0.000000902 0.002695766 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361752 RMS 0.001844281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005658970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19814 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697436 -0.742787 -0.683324 2 6 0 0.697575 0.743000 -0.683194 3 6 0 1.854489 1.415808 -0.072343 4 6 0 2.896539 0.728218 0.434627 5 6 0 2.896370 -0.728617 0.434562 6 6 0 1.854175 -1.415920 -0.072499 7 6 0 -0.334996 -1.475504 -1.148328 8 6 0 -0.334759 1.475990 -1.147986 9 1 0 1.834687 2.506068 -0.065265 10 1 0 3.762232 1.229430 0.866259 11 1 0 3.761935 -1.230069 0.866172 12 1 0 1.834121 -2.506176 -0.065523 13 1 0 -1.146632 -1.096266 -1.756637 14 1 0 -1.146519 1.097009 -1.756285 15 1 0 -0.381034 2.552130 -1.038347 16 1 0 -0.381480 -2.551656 -1.038895 17 16 0 -1.853020 0.000094 0.447094 18 8 0 -3.102265 -0.000258 -0.211691 19 8 0 -1.379035 -0.000100 1.773879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485787 0.000000 3 C 2.524203 1.471142 0.000000 4 C 2.872233 2.466817 1.347467 0.000000 5 C 2.466816 2.872235 2.437423 1.456835 0.000000 6 C 1.471142 2.524205 2.831729 2.437422 1.347467 7 C 1.348710 2.490846 3.783025 4.219592 3.674930 8 C 2.490845 1.348710 2.439966 3.674930 4.219590 9 H 3.497198 2.187068 1.090462 2.130299 3.440957 10 H 3.960280 3.468363 2.134290 1.089470 2.184039 11 H 3.468362 3.960283 3.394087 2.184039 1.089470 12 H 2.187069 3.497199 3.922043 3.440957 2.130299 13 H 2.162761 2.817140 4.260762 4.947485 4.613283 14 H 2.817137 2.162759 3.455914 4.613287 4.947491 15 H 3.485056 2.135996 2.687369 4.029739 4.865608 16 H 2.136000 3.485060 4.655594 4.865619 4.029745 17 S 2.886961 2.887040 4.002460 4.805063 4.804985 18 O 3.900195 3.900453 5.156944 6.077340 6.077152 19 O 3.301691 3.301775 3.983592 4.539227 4.539119 6 7 8 9 10 6 C 0.000000 7 C 2.439965 0.000000 8 C 3.783021 2.951494 0.000000 9 H 3.922043 4.661917 2.634358 0.000000 10 H 3.394087 5.306836 4.572014 2.492583 0.000000 11 H 2.134290 4.572012 5.306834 4.305877 2.459499 12 H 1.090462 2.634354 4.661911 5.012244 4.305877 13 H 3.455914 1.082873 2.765157 4.972506 6.032030 14 H 4.260764 2.765141 1.082871 3.705750 5.566965 15 H 4.655582 4.029398 1.082700 2.420420 4.748022 16 H 2.687372 1.082700 4.029394 5.607131 5.924235 17 S 4.002295 2.650879 2.650974 4.487940 5.763508 18 O 5.156527 3.272830 3.273385 5.538647 7.056588 19 O 3.983378 3.436005 3.436080 4.471168 5.363594 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566961 3.705752 0.000000 14 H 6.032038 4.972507 2.193274 0.000000 15 H 5.924223 5.607117 3.796428 1.794095 0.000000 16 H 4.748027 2.420414 1.794094 3.796405 5.103786 17 S 5.763389 4.487669 2.560746 2.560712 3.299419 18 O 7.056307 5.537951 2.722608 2.722997 3.821406 19 O 5.363425 4.470815 3.704070 3.704021 3.926640 16 17 18 19 16 H 0.000000 17 S 3.299245 0.000000 18 O 3.820546 1.412307 0.000000 19 O 3.926480 1.408907 2.629070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596438 0.6779218 0.6405660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5976340175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396806909345E-02 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460214 -0.000114827 -0.000812568 2 6 0.000460333 0.000115061 -0.000812674 3 6 0.000254245 -0.000018418 0.000025053 4 6 0.000042639 0.000013820 0.000448034 5 6 0.000042698 -0.000013724 0.000447788 6 6 0.000254236 0.000018561 0.000024908 7 6 0.002747142 -0.000798395 -0.004216770 8 6 0.002747174 0.000798861 -0.004217021 9 1 0.000012926 -0.000002301 0.000027099 10 1 -0.000018543 -0.000001617 0.000080887 11 1 -0.000018525 0.000001620 0.000080834 12 1 0.000012931 0.000002312 0.000027066 13 1 0.000124061 -0.000013094 -0.000121456 14 1 0.000124076 0.000013104 -0.000121472 15 1 0.000410766 0.000046970 -0.000673684 16 1 0.000410774 -0.000046919 -0.000673587 17 16 -0.006432323 -0.000000552 0.007724401 18 8 -0.000778646 0.000000580 0.000141469 19 8 -0.000856180 -0.000001042 0.002621695 ------------------------------------------------------------------- Cartesian Forces: Max 0.007724401 RMS 0.001700570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005330329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.44237 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699272 -0.743119 -0.686382 2 6 0 0.699411 0.743334 -0.686252 3 6 0 1.855480 1.415743 -0.072277 4 6 0 2.896628 0.728310 0.436282 5 6 0 2.896459 -0.728709 0.436216 6 6 0 1.855166 -1.415854 -0.072434 7 6 0 -0.325423 -1.477848 -1.163169 8 6 0 -0.325186 1.478335 -1.162828 9 1 0 1.835255 2.505996 -0.064210 10 1 0 3.761388 1.229393 0.869870 11 1 0 3.761092 -1.230032 0.869780 12 1 0 1.834689 -2.506103 -0.064470 13 1 0 -1.142016 -1.095582 -1.762453 14 1 0 -1.141902 1.096326 -1.762103 15 1 0 -0.364747 2.555808 -1.065728 16 1 0 -0.365192 -2.555331 -1.066272 17 16 0 -1.861341 0.000093 0.457220 18 8 0 -3.104378 -0.000257 -0.211123 19 8 0 -1.381630 -0.000103 1.780940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486453 0.000000 3 C 2.524803 1.471596 0.000000 4 C 2.872952 2.467401 1.347288 0.000000 5 C 2.467400 2.872954 2.437391 1.457019 0.000000 6 C 1.471596 2.524804 2.831598 2.437391 1.347288 7 C 1.348018 2.492264 3.784079 4.219832 3.674203 8 C 2.492263 1.348017 2.438959 3.674204 4.219832 9 H 3.497757 2.187248 1.090470 2.130063 3.440914 10 H 3.960970 3.468930 2.134210 1.089446 2.184107 11 H 3.468929 3.960972 3.393959 2.184107 1.089447 12 H 2.187249 3.497758 3.921909 3.440914 2.130064 13 H 2.161597 2.816145 4.260098 4.946884 4.612811 14 H 2.816142 2.161595 3.455697 4.612814 4.946890 15 H 3.486970 2.135766 2.686280 4.028939 4.866143 16 H 2.135770 3.486974 4.657128 4.866152 4.028944 17 S 2.901194 2.901273 4.012380 4.813419 4.813341 18 O 3.904544 3.904803 5.159896 6.079639 6.079452 19 O 3.312084 3.312170 3.989726 4.543366 4.543258 6 7 8 9 10 6 C 0.000000 7 C 2.438958 0.000000 8 C 3.784076 2.956183 0.000000 9 H 3.921909 4.663395 2.632594 0.000000 10 H 3.393959 5.307017 4.570987 2.492430 0.000000 11 H 2.134210 4.570985 5.307016 4.305704 2.459425 12 H 1.090470 2.632591 4.663389 5.012099 4.305705 13 H 3.455697 1.082632 2.766191 4.971875 6.031418 14 H 4.260099 2.766176 1.082630 3.705871 5.566619 15 H 4.657118 4.035024 1.082562 2.417753 4.746673 16 H 2.686282 1.082562 4.035021 5.609200 5.924648 17 S 4.012214 2.677502 2.677597 4.496250 5.770315 18 O 5.159479 3.288200 3.288752 5.541017 7.058281 19 O 3.989510 3.459347 3.459425 4.475875 5.365850 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566615 3.705873 0.000000 14 H 6.031426 4.971876 2.191907 0.000000 15 H 5.924637 5.609187 3.797660 1.794156 0.000000 16 H 4.746677 2.417749 1.794155 3.797638 5.111139 17 S 5.770197 4.495978 2.577767 2.577734 3.330292 18 O 7.058001 5.540321 2.730792 2.731180 3.843097 19 O 5.365681 4.475520 3.716601 3.716554 3.958567 16 17 18 19 16 H 0.000000 17 S 3.330117 0.000000 18 O 3.842242 1.411320 0.000000 19 O 3.958402 1.407961 2.633662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464178 0.6751264 0.6393006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2874106540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468891583324E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534698 -0.000088582 -0.000869886 2 6 0.000534801 0.000088809 -0.000869998 3 6 0.000255284 -0.000014872 -0.000010710 4 6 0.000023699 0.000009752 0.000466769 5 6 0.000023747 -0.000009678 0.000466555 6 6 0.000255259 0.000015002 -0.000010816 7 6 0.002475532 -0.000522396 -0.003885562 8 6 0.002475550 0.000522844 -0.003885860 9 1 0.000012624 -0.000002140 0.000021241 10 1 -0.000021795 -0.000001358 0.000084624 11 1 -0.000021780 0.000001360 0.000084578 12 1 0.000012625 0.000002150 0.000021215 13 1 0.000128270 0.000007204 -0.000143145 14 1 0.000128284 -0.000007187 -0.000143174 15 1 0.000352683 0.000020763 -0.000600890 16 1 0.000352692 -0.000020715 -0.000600804 17 16 -0.005759299 -0.000000147 0.007055768 18 8 -0.000729174 0.000000348 0.000288709 19 8 -0.001033700 -0.000001160 0.002531385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055768 RMS 0.001554713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.68659 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701569 -0.743376 -0.689939 2 6 0 0.701709 0.743591 -0.689811 3 6 0 1.856563 1.415695 -0.072360 4 6 0 2.896648 0.728387 0.438170 5 6 0 2.896480 -0.728785 0.438103 6 6 0 1.856248 -1.415806 -0.072517 7 6 0 -0.316034 -1.479430 -1.178099 8 6 0 -0.315797 1.479920 -1.177759 9 1 0 1.835883 2.505932 -0.063346 10 1 0 3.760316 1.229361 0.874003 11 1 0 3.760020 -1.230000 0.873911 12 1 0 1.835317 -2.506039 -0.063607 13 1 0 -1.136621 -1.094107 -1.769548 14 1 0 -1.136507 1.094852 -1.769199 15 1 0 -0.349544 2.558438 -1.092375 16 1 0 -0.349989 -2.557958 -1.092916 17 16 0 -1.869453 0.000093 0.467311 18 8 0 -3.106548 -0.000256 -0.210083 19 8 0 -1.384976 -0.000107 1.788385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525273 1.471957 0.000000 4 C 2.873515 2.467860 1.347150 0.000000 5 C 2.467859 2.873518 2.437375 1.457172 0.000000 6 C 1.471957 2.525274 2.831501 2.437375 1.347150 7 C 1.347439 2.493201 3.784784 4.219966 3.673666 8 C 2.493200 1.347439 2.438274 3.673668 4.219966 9 H 3.498184 2.187386 1.090471 2.129885 3.440889 10 H 3.961507 3.469375 2.134150 1.089425 2.184161 11 H 3.469374 3.961510 3.393859 2.184161 1.089425 12 H 2.187387 3.498185 3.921802 3.440889 2.129885 13 H 2.160442 2.814680 4.258956 4.945985 4.612275 14 H 2.814677 2.160440 3.455527 4.612279 4.945990 15 H 3.488376 2.135616 2.685740 4.028576 4.866710 16 H 2.135620 3.488379 4.658361 4.866718 4.028580 17 S 2.915841 2.915921 4.022234 4.821512 4.821434 18 O 3.909507 3.909766 5.162979 6.081901 6.081714 19 O 3.323885 3.323972 3.996803 4.548196 4.548087 6 7 8 9 10 6 C 0.000000 7 C 2.438272 0.000000 8 C 3.784781 2.959350 0.000000 9 H 3.921802 4.664391 2.631415 0.000000 10 H 3.393859 5.307099 4.570251 2.492327 0.000000 11 H 2.134150 4.570250 5.307099 4.305571 2.459361 12 H 1.090471 2.631412 4.664386 5.011972 4.305572 13 H 3.455527 1.082427 2.765788 4.970633 6.030493 14 H 4.258957 2.765774 1.082425 3.706236 5.566280 15 H 4.658352 4.038917 1.082419 2.416144 4.745949 16 H 2.685742 1.082419 4.038914 5.610797 5.925130 17 S 4.022068 2.703604 2.703699 4.504480 5.776746 18 O 5.162562 3.303329 3.303878 5.543477 7.059817 19 O 3.996585 3.482967 3.483049 4.481414 5.368585 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566277 3.706238 0.000000 14 H 6.030501 4.970634 2.188959 0.000000 15 H 5.925121 5.610785 3.797254 1.794292 0.000000 16 H 4.745952 2.416141 1.794290 3.797234 5.116396 17 S 5.776627 4.504209 2.595738 2.595705 3.359743 18 O 7.059538 5.542782 2.740266 2.740651 3.863473 19 O 5.368415 4.481056 3.730604 3.730560 3.989618 16 17 18 19 16 H 0.000000 17 S 3.359569 0.000000 18 O 3.862622 1.410414 0.000000 19 O 3.989447 1.407108 2.637742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334090 0.6722541 0.6380594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9780551141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534676601171E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595194 -0.000068209 -0.000918338 2 6 0.000595283 0.000068431 -0.000918452 3 6 0.000257686 -0.000008840 -0.000049028 4 6 0.000001180 0.000007470 0.000482794 5 6 0.000001213 -0.000007410 0.000482615 6 6 0.000257645 0.000008962 -0.000049114 7 6 0.002215212 -0.000297961 -0.003548594 8 6 0.002215238 0.000298388 -0.003548942 9 1 0.000013001 -0.000001708 0.000014678 10 1 -0.000025231 -0.000001300 0.000087957 11 1 -0.000025219 0.000001301 0.000087918 12 1 0.000012999 0.000001717 0.000014657 13 1 0.000128838 0.000023883 -0.000156766 14 1 0.000128851 -0.000023863 -0.000156807 15 1 0.000298255 0.000001495 -0.000529323 16 1 0.000298264 -0.000001450 -0.000529246 17 16 -0.005096125 0.000000207 0.006385253 18 8 -0.000683699 0.000000145 0.000418453 19 8 -0.001188583 -0.000001261 0.002430285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385253 RMS 0.001412545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631356 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.93081 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704333 -0.743571 -0.694037 2 6 0 0.704474 0.743787 -0.693909 3 6 0 1.857755 1.415674 -0.072630 4 6 0 2.896575 0.728453 0.440314 5 6 0 2.896406 -0.728851 0.440246 6 6 0 1.857441 -1.415784 -0.072788 7 6 0 -0.306842 -1.480319 -1.193047 8 6 0 -0.306604 1.480810 -1.192709 9 1 0 1.836614 2.505890 -0.062754 10 1 0 3.758971 1.229328 0.878719 11 1 0 3.758676 -1.229967 0.878626 12 1 0 1.836047 -2.505996 -0.063017 13 1 0 -1.130541 -1.091881 -1.777780 14 1 0 -1.130426 1.092627 -1.777434 15 1 0 -0.335481 2.560121 -1.118113 16 1 0 -0.335926 -2.559638 -1.118650 17 16 0 -1.877303 0.000094 0.477319 18 8 0 -3.108787 -0.000256 -0.208542 19 8 0 -1.389126 -0.000111 1.796222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525642 1.472235 0.000000 4 C 2.873939 2.468198 1.347045 0.000000 5 C 2.468197 2.873941 2.437381 1.457304 0.000000 6 C 1.472236 2.525643 2.831458 2.437381 1.347045 7 C 1.346953 2.493702 3.785180 4.220002 3.673302 8 C 2.493700 1.346953 2.437882 3.673303 4.220002 9 H 3.498510 2.187488 1.090466 2.129760 3.440889 10 H 3.961907 3.469707 2.134107 1.089405 2.184203 11 H 3.469706 3.961909 3.393789 2.184203 1.089405 12 H 2.187488 3.498511 3.921742 3.440889 2.129760 13 H 2.159301 2.812781 4.257380 4.944817 4.611695 14 H 2.812777 2.159299 3.455422 4.611698 4.944822 15 H 3.489332 2.135538 2.685717 4.028633 4.867331 16 H 2.135541 3.489335 4.659346 4.867337 4.028636 17 S 2.930863 2.930943 4.031994 4.829263 4.829186 18 O 3.915113 3.915372 5.166224 6.084110 6.083923 19 O 3.337169 3.337259 4.004909 4.553737 4.553626 6 7 8 9 10 6 C 0.000000 7 C 2.437881 0.000000 8 C 3.785178 2.961129 0.000000 9 H 3.921742 4.664957 2.630773 0.000000 10 H 3.393789 5.307093 4.569788 2.492276 0.000000 11 H 2.134107 4.569786 5.307094 4.305479 2.459295 12 H 1.090466 2.630771 4.664953 5.011886 4.305479 13 H 3.455423 1.082256 2.764041 4.968830 6.029289 14 H 4.257381 2.764028 1.082254 3.706854 5.565972 15 H 4.659338 4.041236 1.082271 2.415516 4.745828 16 H 2.685719 1.082271 4.041234 5.611989 5.925701 17 S 4.031828 2.729120 2.729214 4.512635 5.782710 18 O 5.165807 3.318243 3.318790 5.546080 7.061170 19 O 4.004687 3.506863 3.506949 4.487898 5.371800 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565969 3.706856 0.000000 14 H 6.029297 4.968831 2.184508 0.000000 15 H 5.925694 5.611979 3.795313 1.794487 0.000000 16 H 4.745830 2.415514 1.794485 3.795295 5.119760 17 S 5.782592 4.512363 2.614486 2.614453 3.387678 18 O 7.060891 5.545385 2.750929 2.751313 3.882535 19 O 5.371629 4.487535 3.745974 3.745934 4.019740 16 17 18 19 16 H 0.000000 17 S 3.387505 0.000000 18 O 3.881687 1.409595 0.000000 19 O 4.019563 1.406351 2.641271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205979 0.6693151 0.6368393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6693324188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594496895326E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639478 -0.000052589 -0.000954535 2 6 0.000639559 0.000052802 -0.000954649 3 6 0.000261010 -0.000002530 -0.000089344 4 6 -0.000023541 0.000006401 0.000495628 5 6 -0.000023526 -0.000006350 0.000495479 6 6 0.000260957 0.000002649 -0.000089423 7 6 0.001973334 -0.000127342 -0.003217066 8 6 0.001973382 0.000127747 -0.003217460 9 1 0.000014037 -0.000001176 0.000007461 10 1 -0.000028759 -0.000001370 0.000090684 11 1 -0.000028750 0.000001369 0.000090653 12 1 0.000014032 0.000001186 0.000007444 13 1 0.000126371 0.000035920 -0.000163252 14 1 0.000126383 -0.000035901 -0.000163304 15 1 0.000249747 -0.000011389 -0.000461837 16 1 0.000249752 0.000011433 -0.000461766 17 16 -0.004463742 0.000000520 0.005735610 18 8 -0.000642405 -0.000000035 0.000527397 19 8 -0.001317317 -0.000001348 0.002322280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735610 RMS 0.001278104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004244893 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.17502 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707553 -0.743717 -0.698693 2 6 0 0.707693 0.743935 -0.698565 3 6 0 1.859075 1.415684 -0.073132 4 6 0 2.896379 0.728511 0.442732 5 6 0 2.896211 -0.728909 0.442664 6 6 0 1.858760 -1.415794 -0.073289 7 6 0 -0.297851 -1.480613 -1.207938 8 6 0 -0.297613 1.481106 -1.207601 9 1 0 1.837495 2.505874 -0.062531 10 1 0 3.757315 1.229291 0.884065 11 1 0 3.757020 -1.229930 0.883970 12 1 0 1.836928 -2.505980 -0.062794 13 1 0 -1.123887 -1.089012 -1.786980 14 1 0 -1.123771 1.089759 -1.786637 15 1 0 -0.322538 2.560998 -1.142805 16 1 0 -0.322984 -2.560512 -1.143338 17 16 0 -1.884844 0.000095 0.487195 18 8 0 -3.111104 -0.000256 -0.206487 19 8 0 -1.394117 -0.000116 1.804450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525934 1.472445 0.000000 4 C 2.874242 2.468429 1.346968 0.000000 5 C 2.468428 2.874245 2.437412 1.457420 0.000000 6 C 1.472445 2.525936 2.831478 2.437411 1.346968 7 C 1.346544 2.493830 3.785320 4.219958 3.673088 8 C 2.493829 1.346544 2.437746 3.673090 4.219959 9 H 3.498759 2.187561 1.090455 2.129682 3.440919 10 H 3.962189 3.469940 2.134077 1.089388 2.184236 11 H 3.469939 3.962191 3.393747 2.184236 1.089388 12 H 2.187562 3.498760 3.921740 3.440919 2.129683 13 H 2.158186 2.810521 4.255448 4.943434 4.611092 14 H 2.810517 2.158183 3.455386 4.611094 4.943439 15 H 3.489909 2.135520 2.686146 4.029065 4.868012 16 H 2.135523 3.489912 4.660135 4.868017 4.029067 17 S 2.946202 2.946281 4.041631 4.836596 4.836518 18 O 3.921369 3.921629 5.169656 6.086250 6.086063 19 O 3.351967 3.352059 4.014108 4.559992 4.559880 6 7 8 9 10 6 C 0.000000 7 C 2.437744 0.000000 8 C 3.785318 2.961719 0.000000 9 H 3.921740 4.665162 2.630593 0.000000 10 H 3.393746 5.307017 4.569565 2.492272 0.000000 11 H 2.134077 4.569562 5.307018 4.305424 2.459222 12 H 1.090456 2.630591 4.665158 5.011854 4.305425 13 H 3.455387 1.082116 2.761144 4.966559 6.027864 14 H 4.255449 2.761132 1.082114 3.707697 5.565709 15 H 4.660129 4.042211 1.082122 2.415734 4.746245 16 H 2.686148 1.082122 4.042209 5.612850 5.926366 17 S 4.041466 2.754000 2.754093 4.520722 5.788124 18 O 5.169239 3.332979 3.333526 5.548878 7.062313 19 O 4.013883 3.531027 3.531118 4.495433 5.375481 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565706 3.707699 0.000000 14 H 6.027871 4.966559 2.178772 0.000000 15 H 5.926361 5.612841 3.792057 1.794725 0.000000 16 H 4.746247 2.415733 1.794724 3.792041 5.121511 17 S 5.788007 4.520452 2.633833 2.633801 3.414077 18 O 7.062034 5.548181 2.762676 2.763060 3.900361 19 O 5.375308 4.495064 3.762590 3.762555 4.048938 16 17 18 19 16 H 0.000000 17 S 3.413906 0.000000 18 O 3.899515 1.408868 0.000000 19 O 4.048754 1.405694 2.644223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079619 0.6663219 0.6356365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3609650946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648802497068E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666851 -0.000040706 -0.000976478 2 6 0.000666930 0.000040921 -0.000976593 3 6 0.000264615 0.000002507 -0.000130172 4 6 -0.000048996 0.000006121 0.000504454 5 6 -0.000048994 -0.000006076 0.000504331 6 6 0.000264557 -0.000002391 -0.000130246 7 6 0.001754196 -0.000007797 -0.002899538 8 6 0.001754275 0.000008174 -0.002899975 9 1 0.000015616 -0.000000671 -0.000000175 10 1 -0.000032242 -0.000001507 0.000092573 11 1 -0.000032237 0.000001506 0.000092546 12 1 0.000015609 0.000000680 -0.000000191 13 1 0.000121601 0.000043035 -0.000163849 14 1 0.000121617 -0.000043014 -0.000163907 15 1 0.000208318 -0.000018908 -0.000400212 16 1 0.000208319 0.000018947 -0.000400143 17 16 -0.003877213 0.000000796 0.005123742 18 8 -0.000604714 -0.000000194 0.000613742 19 8 -0.001418109 -0.000001423 0.002210091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123742 RMS 0.001153922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854370 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41924 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711196 -0.743826 -0.703903 2 6 0 0.711337 0.744044 -0.703776 3 6 0 1.860534 1.415723 -0.073906 4 6 0 2.896039 0.728563 0.445436 5 6 0 2.895870 -0.728961 0.445367 6 6 0 1.860219 -1.415832 -0.074064 7 6 0 -0.289059 -1.480434 -1.222696 8 6 0 -0.288821 1.480929 -1.222362 9 1 0 1.838576 2.505887 -0.062773 10 1 0 3.755314 1.229251 0.890064 11 1 0 3.755019 -1.229890 0.889967 12 1 0 1.838009 -2.505992 -0.063038 13 1 0 -1.116774 -1.085667 -1.796960 14 1 0 -1.116658 1.086415 -1.796621 15 1 0 -0.310632 2.561232 -1.166358 16 1 0 -0.311078 -2.560743 -1.166887 17 16 0 -1.892034 0.000097 0.496898 18 8 0 -3.113503 -0.000257 -0.203919 19 8 0 -1.399963 -0.000122 1.813058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526168 1.472597 0.000000 4 C 2.874447 2.468572 1.346913 0.000000 5 C 2.468572 2.874450 2.437465 1.457525 0.000000 6 C 1.472598 2.526169 2.831555 2.437465 1.346913 7 C 1.346198 2.493666 3.785260 4.219856 3.672999 8 C 2.493665 1.346197 2.437813 3.673001 4.219857 9 H 3.498952 2.187611 1.090442 2.129643 3.440976 10 H 3.962375 3.470093 2.134057 1.089374 2.184260 11 H 3.470093 3.962377 3.393728 2.184261 1.089374 12 H 2.187612 3.498952 3.921794 3.440977 2.129644 13 H 2.157105 2.808003 4.253261 4.941907 4.610487 14 H 2.807999 2.157103 3.455411 4.610489 4.941911 15 H 3.490187 2.135551 2.686933 4.029801 4.868746 16 H 2.135553 3.490190 4.660772 4.868750 4.029803 17 S 2.961781 2.961860 4.051121 4.843444 4.843367 18 O 3.928257 3.928517 5.173292 6.088304 6.088116 19 O 3.368261 3.368356 4.024437 4.566947 4.566834 6 7 8 9 10 6 C 0.000000 7 C 2.437812 0.000000 8 C 3.785259 2.961363 0.000000 9 H 3.921795 4.665083 2.630780 0.000000 10 H 3.393728 5.306892 4.569542 2.492304 0.000000 11 H 2.134057 4.569539 5.306893 4.305403 2.459140 12 H 1.090442 2.630779 4.665081 5.011878 4.305403 13 H 3.455411 1.082004 2.757369 4.963946 6.026291 14 H 4.253262 2.757358 1.082002 3.708711 5.565499 15 H 4.660766 4.042116 1.081974 2.416622 4.747101 16 H 2.686934 1.081974 4.042114 5.613450 5.927111 17 S 4.050957 2.778219 2.778310 4.528760 5.792921 18 O 5.172874 3.347583 3.348129 5.551916 7.063224 19 O 4.024208 3.555451 3.555548 4.504105 5.379605 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565497 3.708713 0.000000 14 H 6.026297 4.963945 2.172082 0.000000 15 H 5.927107 5.613442 3.787795 1.794991 0.000000 16 H 4.747101 2.416621 1.794990 3.787781 5.121975 17 S 5.792804 4.528491 2.653619 2.653587 3.438992 18 O 7.062945 5.551219 2.775395 2.775779 3.917091 19 O 5.379430 4.503730 3.780322 3.780292 4.077266 16 17 18 19 16 H 0.000000 17 S 3.438823 0.000000 18 O 3.916246 1.408237 0.000000 19 O 4.077073 1.405137 2.646585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954771 0.6632887 0.6344465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0526697856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698094504833E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678187 -0.000031698 -0.000983638 2 6 0.000678263 0.000031907 -0.000983756 3 6 0.000267779 0.000005491 -0.000169309 4 6 -0.000073708 0.000006345 0.000508313 5 6 -0.000073717 -0.000006303 0.000508205 6 6 0.000267714 -0.000005375 -0.000169380 7 6 0.001559610 0.000067354 -0.002602176 8 6 0.001559731 -0.000067002 -0.002602650 9 1 0.000017543 -0.000000276 -0.000007829 10 1 -0.000035516 -0.000001668 0.000093407 11 1 -0.000035512 0.000001667 0.000093385 12 1 0.000017535 0.000000286 -0.000007845 13 1 0.000115236 0.000045634 -0.000159993 14 1 0.000115253 -0.000045615 -0.000160055 15 1 0.000174155 -0.000022272 -0.000345327 16 1 0.000174149 0.000022310 -0.000345260 17 16 -0.003346342 0.000001040 0.004561183 18 8 -0.000569632 -0.000000336 0.000677037 19 8 -0.001490730 -0.000001488 0.002095690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561183 RMS 0.001041315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483438 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66346 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715220 -0.743905 -0.709643 2 6 0 0.715361 0.744124 -0.709517 3 6 0 1.862141 1.415785 -0.074985 4 6 0 2.895536 0.728611 0.448423 5 6 0 2.895368 -0.729009 0.448354 6 6 0 1.861825 -1.415893 -0.075144 7 6 0 -0.280457 -1.479914 -1.237255 8 6 0 -0.280218 1.480411 -1.236924 9 1 0 1.839902 2.505924 -0.063563 10 1 0 3.752945 1.229207 0.896712 11 1 0 3.752651 -1.229846 0.896613 12 1 0 1.839334 -2.506029 -0.063828 13 1 0 -1.109318 -1.082038 -1.807538 14 1 0 -1.109200 1.082787 -1.807204 15 1 0 -0.299633 2.560992 -1.188727 16 1 0 -0.300080 -2.560500 -1.189251 17 16 0 -1.898848 0.000099 0.506397 18 8 0 -3.115984 -0.000259 -0.200859 19 8 0 -1.406658 -0.000129 1.822024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526357 1.472706 0.000000 4 C 2.874578 2.468649 1.346874 0.000000 5 C 2.468648 2.874580 2.437536 1.457619 0.000000 6 C 1.472706 2.526358 2.831679 2.437536 1.346874 7 C 1.345903 2.493292 3.785058 4.219718 3.673009 8 C 2.493291 1.345903 2.438028 3.673011 4.219720 9 H 3.499102 2.187644 1.090426 2.129633 3.441054 10 H 3.962490 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962492 3.393729 2.184279 1.089362 12 H 2.187645 3.499103 3.921896 3.441055 2.129633 13 H 2.156071 2.805347 4.250932 4.940310 4.609901 14 H 2.805343 2.156069 3.455479 4.609903 4.940314 15 H 3.490242 2.135618 2.687971 4.030755 4.869514 16 H 2.135621 3.490245 4.661291 4.869516 4.030756 17 S 2.977524 2.977602 4.060445 4.849765 4.849688 18 O 3.935733 3.935994 5.177138 6.090254 6.090066 19 O 3.385987 3.386086 4.035902 4.574573 4.574458 6 7 8 9 10 6 C 0.000000 7 C 2.438026 0.000000 8 C 3.785058 2.960325 0.000000 9 H 3.921896 4.664802 2.631228 0.000000 10 H 3.393729 5.306739 4.569673 2.492362 0.000000 11 H 2.134045 4.569670 5.306742 4.305407 2.459053 12 H 1.090426 2.631226 4.664799 5.011953 4.305407 13 H 3.455480 1.081915 2.753026 4.961130 6.024651 14 H 4.250932 2.753015 1.081913 3.709825 5.565344 15 H 4.661286 4.041243 1.081830 2.417981 4.748273 16 H 2.687972 1.081830 4.041241 5.613853 5.927912 17 S 4.060282 2.801777 2.801866 4.536768 5.797053 18 O 5.176718 3.362099 3.362646 5.555233 7.063883 19 O 4.035668 3.580123 3.580227 4.513966 5.384141 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565341 3.709827 0.000000 14 H 6.024657 4.961129 2.164825 0.000000 15 H 5.927909 5.613847 3.782880 1.795272 0.000000 16 H 4.748273 2.417981 1.795271 3.782867 5.121493 17 S 5.796937 4.536501 2.673701 2.673669 3.462529 18 O 7.063602 5.554533 2.788974 2.789358 3.932903 19 O 5.383963 4.513583 3.799034 3.799011 4.104810 16 17 18 19 16 H 0.000000 17 S 3.462363 0.000000 18 O 3.932057 1.407704 0.000000 19 O 4.104607 1.404680 2.648367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831218 0.6602297 0.6332642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7442138236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742880709828E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675588 -0.000024847 -0.000976751 2 6 0.000675668 0.000025054 -0.000976872 3 6 0.000269793 0.000006314 -0.000204311 4 6 -0.000096311 0.000006902 0.000506329 5 6 -0.000096325 -0.000006860 0.000506234 6 6 0.000269725 -0.000006200 -0.000204380 7 6 0.001389387 0.000107215 -0.002328995 8 6 0.001389553 -0.000106888 -0.002329501 9 1 0.000019573 -0.000000034 -0.000015012 10 1 -0.000038408 -0.000001831 0.000093035 11 1 -0.000038406 0.000001829 0.000093016 12 1 0.000019564 0.000000044 -0.000015027 13 1 0.000107920 0.000044620 -0.000153120 14 1 0.000107942 -0.000044600 -0.000153185 15 1 0.000146715 -0.000022693 -0.000297381 16 1 0.000146703 0.000022727 -0.000297313 17 16 -0.002876378 0.000001255 0.004054700 18 8 -0.000536029 -0.000000461 0.000717949 19 8 -0.001536273 -0.000001544 0.001980585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054700 RMS 0.000940644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.90769 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719572 -0.743963 -0.715872 2 6 0 0.719714 0.744183 -0.715746 3 6 0 1.863896 1.415862 -0.076387 4 6 0 2.894862 0.728654 0.451678 5 6 0 2.894693 -0.729051 0.451608 6 6 0 1.863580 -1.415970 -0.076546 7 6 0 -0.272027 -1.479179 -1.251563 8 6 0 -0.271787 1.479679 -1.251235 9 1 0 1.841501 2.505981 -0.064952 10 1 0 3.750204 1.229162 0.903972 11 1 0 3.749910 -1.229802 0.903872 12 1 0 1.840932 -2.506085 -0.065219 13 1 0 -1.101617 -1.078318 -1.818549 14 1 0 -1.101498 1.079069 -1.818220 15 1 0 -0.289386 2.560438 -1.209906 16 1 0 -0.289834 -2.559943 -1.210425 17 16 0 -1.905279 0.000103 0.515674 18 8 0 -3.118538 -0.000262 -0.197345 19 8 0 -1.414171 -0.000136 1.831320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874658 2.468681 1.346848 0.000000 5 C 2.468681 2.874660 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831832 2.437617 1.346848 7 C 1.345651 2.492788 3.784768 4.219566 3.673091 8 C 2.492787 1.345651 2.438336 3.673094 4.219569 9 H 3.499222 2.187663 1.090409 2.129641 3.441146 10 H 3.962556 3.470239 2.134039 1.089353 2.184292 11 H 3.470239 3.962558 3.393744 2.184292 1.089353 12 H 2.187664 3.499223 3.922031 3.441146 2.129642 13 H 2.155092 2.802666 4.248568 4.938717 4.609349 14 H 2.802661 2.155089 3.455571 4.609351 4.938720 15 H 3.490148 2.135710 2.689153 4.031840 4.870290 16 H 2.135713 3.490150 4.661719 4.870292 4.031840 17 S 2.993356 2.993433 4.069593 4.855536 4.855461 18 O 3.943736 3.943998 5.181186 6.092088 6.091899 19 O 3.405043 3.405146 4.048471 4.582828 4.582710 6 7 8 9 10 6 C 0.000000 7 C 2.438334 0.000000 8 C 3.784768 2.958858 0.000000 9 H 3.922031 4.664392 2.631834 0.000000 10 H 3.393743 5.306580 4.569911 2.492434 0.000000 11 H 2.134039 4.569908 5.306582 4.305429 2.458964 12 H 1.090409 2.631833 4.664390 5.012067 4.305430 13 H 3.455572 1.081843 2.748420 4.958251 6.023019 14 H 4.248568 2.748410 1.081841 3.710966 5.565237 15 H 4.661715 4.039869 1.081692 2.419621 4.749638 16 H 2.689154 1.081693 4.039868 5.614115 5.928736 17 S 4.069432 2.824697 2.824784 4.544768 5.800504 18 O 5.180765 3.376567 3.377115 5.558846 7.064277 19 O 4.048232 3.605028 3.605140 4.525027 5.389055 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565235 3.710968 0.000000 14 H 6.023024 4.958249 2.157387 0.000000 15 H 5.928734 5.614109 3.777659 1.795557 0.000000 16 H 4.749638 2.419621 1.795555 3.777647 5.120381 17 S 5.800390 4.544503 2.693967 2.693936 3.484831 18 O 7.063995 5.558143 2.803298 2.803684 3.947982 19 O 5.388874 4.524636 3.818600 3.818584 4.131674 16 17 18 19 16 H 0.000000 17 S 3.484668 0.000000 18 O 3.947134 1.407265 0.000000 19 O 4.131459 1.404319 2.649594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708799 0.6571582 0.6320851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4354728816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783647326165E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661848 -0.000019612 -0.000957435 2 6 0.000661931 0.000019815 -0.000957563 3 6 0.000270056 0.000005342 -0.000233015 4 6 -0.000115654 0.000007680 0.000497958 5 6 -0.000115675 -0.000007638 0.000497873 6 6 0.000269989 -0.000005229 -0.000233083 7 6 0.001241947 0.000121637 -0.002082138 8 6 0.001242159 -0.000121333 -0.002082670 9 1 0.000021458 0.000000039 -0.000021251 10 1 -0.000040760 -0.000001980 0.000091401 11 1 -0.000040759 0.000001979 0.000091383 12 1 0.000021450 -0.000000029 -0.000021266 13 1 0.000100223 0.000041138 -0.000144505 14 1 0.000100248 -0.000041118 -0.000144572 15 1 0.000125032 -0.000021238 -0.000256124 16 1 0.000125013 0.000021268 -0.000256056 17 16 -0.002468759 0.000001441 0.003606984 18 8 -0.000502884 -0.000000570 0.000738037 19 8 -0.001556860 -0.000001590 0.001866041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606984 RMS 0.000851568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.15193 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724199 -0.744005 -0.722532 2 6 0 0.724342 0.744227 -0.722407 3 6 0 1.865793 1.415947 -0.078111 4 6 0 2.894016 0.728692 0.455171 5 6 0 2.893847 -0.729089 0.455101 6 6 0 1.865477 -1.416054 -0.078270 7 6 0 -0.263750 -1.478339 -1.265584 8 6 0 -0.263508 1.478840 -1.265261 9 1 0 1.843387 2.506053 -0.066954 10 1 0 3.747101 1.229119 0.911780 11 1 0 3.746807 -1.229758 0.911679 12 1 0 1.842817 -2.506156 -0.067221 13 1 0 -1.093754 -1.074673 -1.829857 14 1 0 -1.093632 1.075425 -1.829533 15 1 0 -0.279740 2.559704 -1.229928 16 1 0 -0.280190 -2.559206 -1.230442 17 16 0 -1.911333 0.000107 0.524726 18 8 0 -3.121151 -0.000265 -0.193432 19 8 0 -1.422451 -0.000145 1.840911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874705 2.468688 1.346830 0.000000 5 C 2.468687 2.874707 2.437702 1.457781 0.000000 6 C 1.472833 2.526641 2.832001 2.437701 1.346830 7 C 1.345435 2.492221 3.784433 4.219416 3.673221 8 C 2.492220 1.345435 2.438689 3.673223 4.219418 9 H 3.499320 2.187672 1.090393 2.129659 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962594 3.393766 2.184303 1.089345 12 H 2.187673 3.499320 3.922185 3.441243 2.129660 13 H 2.154174 2.800056 4.246260 4.937185 4.608842 14 H 2.800052 2.154171 3.455667 4.608844 4.937187 15 H 3.489963 2.135817 2.690386 4.032976 4.871051 16 H 2.135820 3.489965 4.662076 4.871052 4.032976 17 S 3.009216 3.009292 4.078565 4.860767 4.860692 18 O 3.952191 3.952455 5.185419 6.093792 6.093602 19 O 3.425299 3.425406 4.062082 4.591662 4.591542 6 7 8 9 10 6 C 0.000000 7 C 2.438688 0.000000 8 C 3.784433 2.957179 0.000000 9 H 3.922185 4.663916 2.632510 0.000000 10 H 3.393766 5.306427 4.570214 2.492511 0.000000 11 H 2.134036 4.570211 5.306430 4.305463 2.458877 12 H 1.090393 2.632509 4.663914 5.012208 4.305464 13 H 3.455668 1.081784 2.743812 4.955423 6.021454 14 H 4.246259 2.743803 1.081782 3.712070 5.565171 15 H 4.662073 4.038232 1.081563 2.421374 4.751086 16 H 2.690387 1.081564 4.038231 5.614279 5.929553 17 S 4.078407 2.847023 2.847109 4.552775 5.803288 18 O 5.184995 3.391011 3.391562 5.562757 7.064402 19 O 4.061837 3.630146 3.630268 4.537253 5.394316 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565169 3.712072 0.000000 14 H 6.021459 4.955421 2.150098 0.000000 15 H 5.929552 5.614274 3.772430 1.795837 0.000000 16 H 4.751086 2.421375 1.795836 3.772419 5.118911 17 S 5.803175 4.552515 2.714341 2.714310 3.506059 18 O 7.064119 5.562050 2.818258 2.818647 3.962498 19 O 5.394131 4.536852 3.838905 3.838898 4.157965 16 17 18 19 16 H 0.000000 17 S 3.505899 0.000000 18 O 3.961645 1.406916 0.000000 19 O 4.157736 1.404047 2.650308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587423 0.6540854 0.6309051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1264631541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820842249107E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639899 -0.000015594 -0.000927789 2 6 0.000639988 0.000015795 -0.000927924 3 6 0.000268139 0.000003160 -0.000253961 4 6 -0.000130909 0.000008591 0.000483139 5 6 -0.000130932 -0.000008549 0.000483058 6 6 0.000268071 -0.000003049 -0.000254025 7 6 0.001114958 0.000119732 -0.001862176 8 6 0.001115213 -0.000119448 -0.001862733 9 1 0.000022992 -0.000000043 -0.000026197 10 1 -0.000042448 -0.000002111 0.000088549 11 1 -0.000042447 0.000002110 0.000088533 12 1 0.000022984 0.000000052 -0.000026210 13 1 0.000092596 0.000036297 -0.000135163 14 1 0.000092624 -0.000036278 -0.000135230 15 1 0.000107991 -0.000018781 -0.000221047 16 1 0.000107965 0.000018808 -0.000220977 17 16 -0.002121915 0.000001605 0.003217424 18 8 -0.000469432 -0.000000666 0.000739511 19 8 -0.001555337 -0.000001629 0.001753218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217424 RMS 0.000773265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.39617 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729048 -0.744036 -0.729559 2 6 0 0.729192 0.744260 -0.729436 3 6 0 1.867821 1.416032 -0.080137 4 6 0 2.893009 0.728726 0.458861 5 6 0 2.892840 -0.729123 0.458790 6 6 0 1.867504 -1.416138 -0.080297 7 6 0 -0.255604 -1.477474 -1.279305 8 6 0 -0.255360 1.477978 -1.278985 9 1 0 1.845551 2.506131 -0.069537 10 1 0 3.743665 1.229078 0.920046 11 1 0 3.743370 -1.229718 0.919943 12 1 0 1.844981 -2.506233 -0.069805 13 1 0 -1.085785 -1.071223 -1.841363 14 1 0 -1.085661 1.071977 -1.841046 15 1 0 -0.270556 2.558895 -1.248861 16 1 0 -0.271008 -2.558394 -1.249368 17 16 0 -1.917036 0.000112 0.533565 18 8 0 -3.123802 -0.000269 -0.189189 19 8 0 -1.431432 -0.000155 1.850760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526746 1.472869 0.000000 4 C 2.874734 2.468682 1.346818 0.000000 5 C 2.468682 2.874736 2.437784 1.457848 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346817 7 C 1.345248 2.491642 3.784087 4.219277 3.673377 8 C 2.491642 1.345248 2.439052 3.673380 4.219280 9 H 3.499400 2.187674 1.090379 2.129681 3.441338 10 H 3.962612 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393793 2.184310 1.089339 12 H 2.187674 3.499400 3.922345 3.441338 2.129681 13 H 2.153319 2.797589 4.244072 4.935752 4.608383 14 H 2.797584 2.153316 3.455753 4.608384 4.935754 15 H 3.489733 2.135931 2.691600 4.034101 4.871776 16 H 2.135933 3.489735 4.662377 4.871777 4.034101 17 S 3.025062 3.025137 4.087371 4.865490 4.865416 18 O 3.961016 3.961282 5.189808 6.095360 6.095169 19 O 3.446605 3.446717 4.076643 4.601026 4.600903 6 7 8 9 10 6 C 0.000000 7 C 2.439051 0.000000 8 C 3.784087 2.955453 0.000000 9 H 3.922345 4.663422 2.633191 0.000000 10 H 3.393793 5.306291 4.570546 2.492584 0.000000 11 H 2.134035 4.570544 5.306294 4.305503 2.458796 12 H 1.090379 2.633190 4.663421 5.012365 4.305503 13 H 3.455755 1.081735 2.739398 4.952734 6.019996 14 H 4.244071 2.739389 1.081733 3.713091 5.565132 15 H 4.662374 4.036512 1.081443 2.423118 4.752530 16 H 2.691600 1.081444 4.036511 5.614378 5.930338 17 S 4.087216 2.868818 2.868901 4.560804 5.805451 18 O 5.189381 3.405444 3.405999 5.566941 7.064262 19 O 4.076392 3.655455 3.655588 4.550564 5.399896 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565131 3.713093 0.000000 14 H 6.020000 4.952731 2.143201 0.000000 15 H 5.930337 5.614374 3.767415 1.796108 0.000000 16 H 4.752529 2.423118 1.796106 3.767405 5.117289 17 S 5.805340 4.560548 2.734780 2.734750 3.526374 18 O 7.063977 5.566230 2.833749 2.834143 3.976587 19 O 5.399706 4.550153 3.859849 3.859852 4.183780 16 17 18 19 16 H 0.000000 17 S 3.526218 0.000000 18 O 3.975728 1.406648 0.000000 19 O 4.183535 1.403856 2.650567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467074 0.6510197 0.6297205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8173272298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854866371543E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612397 -0.000012518 -0.000890066 2 6 0.000612492 0.000012713 -0.000890208 3 6 0.000263808 0.000000379 -0.000266620 4 6 -0.000141596 0.000009530 0.000462342 5 6 -0.000141618 -0.000009486 0.000462263 6 6 0.000263737 -0.000000272 -0.000266677 7 6 0.001005836 0.000108872 -0.001668416 8 6 0.001006135 -0.000108605 -0.001668994 9 1 0.000024035 -0.000000244 -0.000029672 10 1 -0.000043397 -0.000002220 0.000084619 11 1 -0.000043396 0.000002219 0.000084603 12 1 0.000024026 0.000000253 -0.000029684 13 1 0.000085367 0.000031010 -0.000125815 14 1 0.000085399 -0.000030991 -0.000125883 15 1 0.000094544 -0.000015967 -0.000191506 16 1 0.000094513 0.000015991 -0.000191436 17 16 -0.001832006 0.000001746 0.002882911 18 8 -0.000435277 -0.000000749 0.000725002 19 8 -0.001534998 -0.000001661 0.001643238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882911 RMS 0.000704633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712993 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.64042 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734074 -0.744059 -0.736886 2 6 0 0.734219 0.744284 -0.736764 3 6 0 1.869963 1.416112 -0.082431 4 6 0 2.891858 0.728756 0.462696 5 6 0 2.891688 -0.729152 0.462624 6 6 0 1.869645 -1.416217 -0.082592 7 6 0 -0.247567 -1.476642 -1.292727 8 6 0 -0.247321 1.477148 -1.292413 9 1 0 1.847972 2.506212 -0.072636 10 1 0 3.739937 1.229041 0.928663 11 1 0 3.739642 -1.229681 0.928559 12 1 0 1.847400 -2.506313 -0.072906 13 1 0 -1.077744 -1.068042 -1.853004 14 1 0 -1.077616 1.068798 -1.852694 15 1 0 -0.261720 2.558081 -1.266797 16 1 0 -0.262176 -2.557578 -1.267297 17 16 0 -1.922428 0.000117 0.542217 18 8 0 -3.126466 -0.000274 -0.184693 19 8 0 -1.441041 -0.000165 1.860829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526835 1.472895 0.000000 4 C 2.874754 2.468674 1.346808 0.000000 5 C 2.468673 2.874756 2.437861 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345086 2.491086 3.783752 4.219156 3.673544 8 C 2.491086 1.345086 2.439400 3.673546 4.219158 9 H 3.499466 2.187670 1.090366 2.129702 3.441429 10 H 3.962624 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187671 3.499466 3.922502 3.441429 2.129702 13 H 2.152526 2.795305 4.242043 4.934439 4.607969 14 H 2.795300 2.152523 3.455818 4.607969 4.934440 15 H 3.489491 2.136045 2.692747 4.035174 4.872452 16 H 2.136047 3.489493 4.662632 4.872452 4.035174 17 S 3.040873 3.040946 4.096030 4.869763 4.869691 18 O 3.970126 3.970394 5.194315 6.096787 6.096594 19 O 3.468808 3.468926 4.092047 4.610869 4.610742 6 7 8 9 10 6 C 0.000000 7 C 2.439399 0.000000 8 C 3.783752 2.953790 0.000000 9 H 3.922502 4.662942 2.633834 0.000000 10 H 3.393821 5.306174 4.570882 2.492649 0.000000 11 H 2.134036 4.570879 5.306177 4.305543 2.458722 12 H 1.090366 2.633833 4.662941 5.012525 4.305544 13 H 3.455820 1.081692 2.735299 4.950234 6.018664 14 H 4.242041 2.735290 1.081691 3.714005 5.565109 15 H 4.662629 4.034832 1.081333 2.424770 4.753909 16 H 2.692748 1.081333 4.034831 5.614437 5.931073 17 S 4.095878 2.890156 2.890237 4.568859 5.807063 18 O 5.193885 3.419862 3.420423 5.571360 7.063870 19 O 4.091788 3.680935 3.681081 4.564845 5.405776 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565108 3.714007 0.000000 14 H 6.018667 4.950231 2.136840 0.000000 15 H 5.931073 5.614433 3.762753 1.796365 0.000000 16 H 4.753908 2.424770 1.796363 3.762743 5.115659 17 S 5.806953 4.568608 2.755275 2.755247 3.545936 18 O 7.063583 5.570644 2.849675 2.850075 3.990351 19 O 5.405582 4.564423 3.881353 3.881368 4.209212 16 17 18 19 16 H 0.000000 17 S 3.545784 0.000000 18 O 3.989485 1.406451 0.000000 19 O 4.208949 1.403735 2.650438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347783 0.6479663 0.6285283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5082829107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886071112888E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581498 -0.000010187 -0.000846495 2 6 0.000581600 0.000010378 -0.000846643 3 6 0.000257062 -0.000002498 -0.000271327 4 6 -0.000147635 0.000010408 0.000436481 5 6 -0.000147657 -0.000010365 0.000436404 6 6 0.000256990 0.000002601 -0.000271377 7 6 0.000912092 0.000094323 -0.001499210 8 6 0.000912429 -0.000094070 -0.001499809 9 1 0.000024526 -0.000000515 -0.000031676 10 1 -0.000043585 -0.000002304 0.000079814 11 1 -0.000043583 0.000002303 0.000079799 12 1 0.000024517 0.000000524 -0.000031687 13 1 0.000078749 0.000025900 -0.000116917 14 1 0.000078783 -0.000025881 -0.000116985 15 1 0.000083819 -0.000013217 -0.000166809 16 1 0.000083782 0.000013239 -0.000166736 17 16 -0.001593647 0.000001879 0.002598601 18 8 -0.000400358 -0.000000826 0.000697413 19 8 -0.001499382 -0.000001692 0.001537160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598601 RMS 0.000644469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.88468 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739235 -0.744077 -0.744444 2 6 0 0.739381 0.744303 -0.744323 3 6 0 1.872200 1.416186 -0.084950 4 6 0 2.890588 0.728782 0.466620 5 6 0 2.890419 -0.729178 0.466548 6 6 0 1.871881 -1.416290 -0.085110 7 6 0 -0.239615 -1.475873 -1.305871 8 6 0 -0.239366 1.476381 -1.305562 9 1 0 1.850610 2.506291 -0.076160 10 1 0 3.735970 1.229008 0.937516 11 1 0 3.735676 -1.229648 0.937410 12 1 0 1.850037 -2.506391 -0.076431 13 1 0 -1.069644 -1.065160 -1.864748 14 1 0 -1.069511 1.065918 -1.864446 15 1 0 -0.253139 2.557307 -1.283847 16 1 0 -0.253600 -2.556800 -1.284339 17 16 0 -1.927561 0.000124 0.550718 18 8 0 -3.129114 -0.000280 -0.180026 19 8 0 -1.451196 -0.000177 1.871086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526910 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874773 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832475 2.437930 1.346800 7 C 1.344943 2.490572 3.783439 4.219052 3.673708 8 C 2.490571 1.344943 2.439719 3.673710 4.219054 9 H 3.499521 2.187664 1.090355 2.129719 3.441511 10 H 3.962635 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962637 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922649 3.441511 2.129720 13 H 2.151794 2.793220 4.240189 4.933249 4.607594 14 H 2.793215 2.151790 3.455858 4.607594 4.933249 15 H 3.489255 2.136157 2.693804 4.036170 4.873072 16 H 2.136159 3.489257 4.662851 4.873072 4.036169 17 S 3.056645 3.056716 4.104568 4.873661 4.873591 18 O 3.979437 3.979709 5.198899 6.098073 6.097879 19 O 3.491758 3.491882 4.108177 4.621147 4.621016 6 7 8 9 10 6 C 0.000000 7 C 2.439717 0.000000 8 C 3.783439 2.952254 0.000000 9 H 3.922649 4.662495 2.634415 0.000000 10 H 3.393847 5.306076 4.571203 2.492705 0.000000 11 H 2.134037 4.571200 5.306079 4.305582 2.458656 12 H 1.090355 2.634414 4.662493 5.012682 4.305583 13 H 3.455860 1.081654 2.731572 4.947948 6.017460 14 H 4.240186 2.731563 1.081653 3.714801 5.565092 15 H 4.662848 4.033263 1.081232 2.426288 4.755190 16 H 2.693805 1.081232 4.033263 5.614471 5.931750 17 S 4.104420 2.911125 2.911205 4.576944 5.808214 18 O 5.198465 3.434255 3.434822 5.575960 7.063245 19 O 4.107910 3.706570 3.706730 4.579964 5.411945 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565091 3.714803 0.000000 14 H 6.017461 4.947944 2.131078 0.000000 15 H 5.931750 5.614468 3.758510 1.796608 0.000000 16 H 4.755189 2.426288 1.796606 3.758500 5.114107 17 S 5.808108 4.576700 2.775848 2.775821 3.564899 18 O 7.062956 5.575237 2.865951 2.866358 4.003861 19 O 5.411746 4.579528 3.903361 3.903388 4.234344 16 17 18 19 16 H 0.000000 17 S 3.564750 0.000000 18 O 4.002984 1.406314 0.000000 19 O 4.234060 1.403671 2.649994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229604 0.6449276 0.6273258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1995599095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914760975115E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548882 -0.000008449 -0.000799139 2 6 0.000548991 0.000008638 -0.000799296 3 6 0.000248096 -0.000005127 -0.000269111 4 6 -0.000149273 0.000011129 0.000406780 5 6 -0.000149296 -0.000011085 0.000406707 6 6 0.000248023 0.000005227 -0.000269152 7 6 0.000831466 0.000079348 -0.001352291 8 6 0.000831838 -0.000079108 -0.001352908 9 1 0.000024473 -0.000000805 -0.000032355 10 1 -0.000043049 -0.000002359 0.000074378 11 1 -0.000043048 0.000002358 0.000074364 12 1 0.000024464 0.000000813 -0.000032365 13 1 0.000072834 0.000021318 -0.000108712 14 1 0.000072872 -0.000021299 -0.000108782 15 1 0.000075144 -0.000010763 -0.000146259 16 1 0.000075102 0.000010782 -0.000146184 17 16 -0.001400508 0.000001990 0.002358633 18 8 -0.000364933 -0.000000891 0.000659744 19 8 -0.001452078 -0.000001716 0.001435948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358633 RMS 0.000591607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996829 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.12895 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744497 -0.744090 -0.752170 2 6 0 0.744645 0.744318 -0.752050 3 6 0 1.874509 1.416250 -0.087642 4 6 0 2.889229 0.728805 0.470579 5 6 0 2.889060 -0.729201 0.470506 6 6 0 1.874190 -1.416354 -0.087803 7 6 0 -0.231725 -1.475181 -1.318765 8 6 0 -0.231472 1.475692 -1.318463 9 1 0 1.853420 2.506365 -0.080006 10 1 0 3.731824 1.228979 0.946491 11 1 0 3.731529 -1.229619 0.946383 12 1 0 1.852847 -2.506464 -0.080278 13 1 0 -1.061480 -1.062578 -1.876587 14 1 0 -1.061343 1.063338 -1.876293 15 1 0 -0.244741 2.556594 -1.300132 16 1 0 -0.245207 -2.556084 -1.300614 17 16 0 -1.932490 0.000132 0.559111 18 8 0 -3.131719 -0.000287 -0.175271 19 8 0 -1.461823 -0.000190 1.881500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526973 1.472931 0.000000 4 C 2.874788 2.468665 1.346792 0.000000 5 C 2.468664 2.874790 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832604 2.437991 1.346792 7 C 1.344818 2.490108 3.783155 4.218964 3.673863 8 C 2.490107 1.344818 2.440002 3.673865 4.218966 9 H 3.499567 2.187656 1.090345 2.129733 3.441583 10 H 3.962646 3.470328 2.134038 1.089326 2.184326 11 H 3.470328 3.962648 3.393870 2.184327 1.089326 12 H 2.187656 3.499567 3.922781 3.441583 2.129733 13 H 2.151117 2.791333 4.238507 4.932174 4.607249 14 H 2.791327 2.151113 3.455872 4.607249 4.932174 15 H 3.489035 2.136264 2.694761 4.037078 4.873634 16 H 2.136266 3.489038 4.663040 4.873634 4.037078 17 S 3.072390 3.072459 4.113019 4.877271 4.877203 18 O 3.988873 3.989148 5.203516 6.099222 6.099025 19 O 3.515317 3.515448 4.124917 4.631823 4.631689 6 7 8 9 10 6 C 0.000000 7 C 2.440001 0.000000 8 C 3.783155 2.950873 0.000000 9 H 3.922781 4.662088 2.634927 0.000000 10 H 3.393870 5.305995 4.571498 2.492751 0.000000 11 H 2.134038 4.571496 5.305997 4.305617 2.458599 12 H 1.090345 2.634926 4.662087 5.012829 4.305618 13 H 3.455874 1.081619 2.728228 4.945877 6.016374 14 H 4.238504 2.728219 1.081618 3.715484 5.565069 15 H 4.663038 4.031839 1.081139 2.427656 4.756358 16 H 2.694761 1.081140 4.031839 5.614491 5.932365 17 S 4.112875 2.931820 2.931897 4.585062 5.809008 18 O 5.203078 3.448602 3.449179 5.580680 7.062411 19 O 4.124640 3.732350 3.732526 4.595776 5.418400 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565069 3.715486 0.000000 14 H 6.016375 4.945873 2.125915 0.000000 15 H 5.932366 5.614488 3.754699 1.796835 0.000000 16 H 4.756357 2.427656 1.796833 3.754690 5.112678 17 S 5.808905 4.584824 2.796539 2.796515 3.583403 18 O 7.062119 5.579950 2.882503 2.882920 4.017162 19 O 5.418196 4.595326 3.925832 3.925873 4.259250 16 17 18 19 16 H 0.000000 17 S 3.583258 0.000000 18 O 4.016273 1.406224 0.000000 19 O 4.258944 1.403652 2.649312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112592 0.6419034 0.6261102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8913506663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941199660036E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515792 -0.000007188 -0.000749862 2 6 0.000515907 0.000007373 -0.000750028 3 6 0.000237283 -0.000007317 -0.000261394 4 6 -0.000147024 0.000011622 0.000374598 5 6 -0.000147047 -0.000011579 0.000374530 6 6 0.000237205 0.000007414 -0.000261425 7 6 0.000761983 0.000065664 -0.001225083 8 6 0.000762385 -0.000065436 -0.001225719 9 1 0.000023938 -0.000001070 -0.000031946 10 1 -0.000041874 -0.000002382 0.000068566 11 1 -0.000041871 0.000002381 0.000068552 12 1 0.000023929 0.000001078 -0.000031955 13 1 0.000067640 0.000017402 -0.000101297 14 1 0.000067681 -0.000017383 -0.000101367 15 1 0.000068026 -0.000008694 -0.000129190 16 1 0.000067979 0.000008711 -0.000129113 17 16 -0.001245851 0.000002097 0.002156727 18 8 -0.000329483 -0.000000955 0.000614988 19 8 -0.001396597 -0.000001740 0.001340416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156727 RMS 0.000545009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248136 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.37322 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749834 -0.744100 -0.760005 2 6 0 0.749982 0.744329 -0.759887 3 6 0 1.876873 1.416307 -0.090461 4 6 0 2.887811 0.728825 0.474517 5 6 0 2.887641 -0.729220 0.474444 6 6 0 1.876552 -1.416409 -0.090622 7 6 0 -0.223873 -1.474569 -1.331445 8 6 0 -0.223616 1.475082 -1.331150 9 1 0 1.856357 2.506432 -0.084069 10 1 0 3.727556 1.228954 0.955478 11 1 0 3.727261 -1.229594 0.955368 12 1 0 1.855782 -2.506530 -0.084343 13 1 0 -1.053241 -1.060276 -1.888528 14 1 0 -1.053098 1.061038 -1.888243 15 1 0 -0.236467 2.555950 -1.315768 16 1 0 -0.236938 -2.555438 -1.316240 17 16 0 -1.937273 0.000141 0.567439 18 8 0 -3.134252 -0.000295 -0.170502 19 8 0 -1.472851 -0.000204 1.892048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527026 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874806 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832715 2.438043 1.346784 7 C 1.344706 2.489695 3.782900 4.218889 3.674003 8 C 2.489694 1.344706 2.440249 3.674005 4.218891 9 H 3.499605 2.187647 1.090337 2.129743 3.441646 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187648 3.499606 3.922898 3.441646 2.129743 13 H 2.150490 2.789631 4.236988 4.931202 4.606928 14 H 2.789625 2.150486 3.455860 4.606927 4.931201 15 H 3.488838 2.136365 2.695620 4.037898 4.874141 16 H 2.136367 3.488840 4.663205 4.874141 4.037898 17 S 3.088130 3.088196 4.121416 4.880682 4.880617 18 O 3.998360 3.998639 5.208122 6.100239 6.100040 19 O 3.539363 3.539503 4.142160 4.642871 4.642732 6 7 8 9 10 6 C 0.000000 7 C 2.440248 0.000000 8 C 3.782900 2.949651 0.000000 9 H 3.922898 4.661724 2.635370 0.000000 10 H 3.393889 5.305926 4.571762 2.492789 0.000000 11 H 2.134038 4.571760 5.305928 4.305648 2.458548 12 H 1.090337 2.635369 4.661723 5.012962 4.305648 13 H 3.455862 1.081587 2.725250 4.944010 6.015394 14 H 4.236985 2.725242 1.081585 3.716064 5.565035 15 H 4.663203 4.030569 1.081054 2.428877 4.757411 16 H 2.695620 1.081055 4.030569 5.614503 5.932920 17 S 4.121277 2.952333 2.952408 4.593211 5.809549 18 O 5.207679 3.462886 3.463473 5.585456 7.061395 19 O 4.141874 3.758272 3.758465 4.612145 5.425148 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 5.565035 3.716066 0.000000 14 H 6.015394 4.944005 2.121314 0.000000 15 H 5.932920 5.614500 3.751302 1.797047 0.000000 16 H 4.757410 2.428877 1.797045 3.751293 5.111388 17 S 5.809449 4.592982 2.817405 2.817382 3.601579 18 O 7.061100 5.584718 2.899273 2.899701 4.030283 19 O 5.424937 4.611679 3.948744 3.948801 4.283999 16 17 18 19 16 H 0.000000 17 S 3.601439 0.000000 18 O 4.029379 1.406170 0.000000 19 O 4.283668 1.403666 2.648465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996793 0.6388917 0.6248789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5837885984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965617809095E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483148 -0.000006306 -0.000700283 2 6 0.000483270 0.000006487 -0.000700457 3 6 0.000225126 -0.000009000 -0.000249760 4 6 -0.000141590 0.000011859 0.000341292 5 6 -0.000141611 -0.000011812 0.000341226 6 6 0.000225045 0.000009090 -0.000249781 7 6 0.000701944 0.000053948 -0.001114967 8 6 0.000702373 -0.000053732 -0.001115614 9 1 0.000023014 -0.000001281 -0.000030718 10 1 -0.000040172 -0.000002374 0.000062617 11 1 -0.000040168 0.000002375 0.000062601 12 1 0.000023008 0.000001289 -0.000030725 13 1 0.000063124 0.000014151 -0.000094662 14 1 0.000063168 -0.000014132 -0.000094735 15 1 0.000062107 -0.000007010 -0.000114989 16 1 0.000062061 0.000007026 -0.000114914 17 16 -0.001123008 0.000002194 0.001986688 18 8 -0.000294604 -0.000001008 0.000566005 19 8 -0.001336234 -0.000001764 0.001251176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986688 RMS 0.000503811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517163 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.61750 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755221 -0.744107 -0.767901 2 6 0 0.755371 0.744339 -0.767785 3 6 0 1.879271 1.416354 -0.093360 4 6 0 2.886365 0.728843 0.478389 5 6 0 2.886195 -0.729238 0.478314 6 6 0 1.878950 -1.416455 -0.093522 7 6 0 -0.216039 -1.474032 -1.343945 8 6 0 -0.215777 1.474548 -1.343657 9 1 0 1.859372 2.506490 -0.088253 10 1 0 3.723227 1.228931 0.964383 11 1 0 3.722932 -1.229572 0.964271 12 1 0 1.858796 -2.506588 -0.088528 13 1 0 -1.044907 -1.058229 -1.900586 14 1 0 -1.044759 1.058993 -1.900312 15 1 0 -0.228269 2.555376 -1.330863 16 1 0 -0.228748 -2.554860 -1.331325 17 16 0 -1.941967 0.000150 0.575744 18 8 0 -3.136689 -0.000304 -0.165789 19 8 0 -1.484219 -0.000220 1.902713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468669 2.874822 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344605 2.489331 3.782674 4.218824 3.674127 8 C 2.489330 1.344606 2.440462 3.674128 4.218825 9 H 3.499636 2.187638 1.090330 2.129749 3.441700 10 H 3.962669 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962670 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922998 3.441700 2.129749 13 H 2.149909 2.788098 4.235616 4.930320 4.606622 14 H 2.788091 2.149905 3.455826 4.606621 4.930318 15 H 3.488662 2.136460 2.696388 4.038634 4.874597 16 H 2.136461 3.488664 4.663351 4.874597 4.038633 17 S 3.103888 3.103952 4.129793 4.883980 4.883918 18 O 4.007836 4.008120 5.212679 6.101132 6.100930 19 O 3.563795 3.563943 4.159814 4.654271 4.654127 6 7 8 9 10 6 C 0.000000 7 C 2.440461 0.000000 8 C 3.782674 2.948581 0.000000 9 H 3.922998 4.661401 2.635752 0.000000 10 H 3.393905 5.305865 4.571994 2.492821 0.000000 11 H 2.134039 4.571992 5.305867 4.305673 2.458503 12 H 1.090330 2.635751 4.661400 5.013078 4.305674 13 H 3.455828 1.081557 2.722607 4.942329 6.014504 14 H 4.235612 2.722598 1.081555 3.716555 5.564984 15 H 4.663349 4.029448 1.080975 2.429962 4.758354 16 H 2.696388 1.080976 4.029448 5.614512 5.933418 17 S 4.129660 2.972751 2.972824 4.601393 5.809937 18 O 5.212230 3.477086 3.477685 5.590229 7.060224 19 O 4.159517 3.784335 3.784548 4.628946 5.432197 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716556 0.000000 14 H 6.014503 4.942323 2.117222 0.000000 15 H 5.933418 5.614509 3.748282 1.797245 0.000000 16 H 4.758353 2.429962 1.797242 3.748274 5.110236 17 S 5.809841 4.601173 2.838502 2.838483 3.619542 18 O 7.059925 5.589481 2.916210 2.916651 4.043242 19 O 5.431979 4.628463 3.972085 3.972160 4.308653 16 17 18 19 16 H 0.000000 17 S 3.619407 0.000000 18 O 4.042320 1.406141 0.000000 19 O 4.308294 1.403702 2.647519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882246 0.6358898 0.6236290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2769530187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988220502148E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451659 -0.000005696 -0.000651770 2 6 0.000451782 0.000005876 -0.000651948 3 6 0.000212130 -0.000010179 -0.000235659 4 6 -0.000133710 0.000011816 0.000308048 5 6 -0.000133730 -0.000011773 0.000307986 6 6 0.000212051 0.000010269 -0.000235672 7 6 0.000649880 0.000044286 -0.001019457 8 6 0.000650330 -0.000044079 -0.001020121 9 1 0.000021824 -0.000001424 -0.000028950 10 1 -0.000038081 -0.000002336 0.000056741 11 1 -0.000038078 0.000002336 0.000056730 12 1 0.000021815 0.000001431 -0.000028958 13 1 0.000059221 0.000011496 -0.000088755 14 1 0.000059268 -0.000011476 -0.000088828 15 1 0.000057139 -0.000005667 -0.000103137 16 1 0.000057085 0.000005681 -0.000103057 17 16 -0.001025689 0.000002292 0.001842766 18 8 -0.000260966 -0.000001060 0.000515375 19 8 -0.001273929 -0.000001793 0.001168665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842766 RMS 0.000467304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.86178 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760640 -0.744112 -0.775815 2 6 0 0.760792 0.744346 -0.775701 3 6 0 1.881688 1.416394 -0.096302 4 6 0 2.884919 0.728858 0.482153 5 6 0 2.884749 -0.729253 0.482077 6 6 0 1.881366 -1.416494 -0.096464 7 6 0 -0.208205 -1.473565 -1.356296 8 6 0 -0.207938 1.474084 -1.356016 9 1 0 1.862426 2.506541 -0.092475 10 1 0 3.718887 1.228911 0.973124 11 1 0 3.718592 -1.229552 0.973009 12 1 0 1.861849 -2.506637 -0.092751 13 1 0 -1.036462 -1.056408 -1.912779 14 1 0 -1.036307 1.057175 -1.912515 15 1 0 -0.220112 2.554866 -1.345510 16 1 0 -0.220599 -2.554348 -1.345960 17 16 0 -1.946619 0.000161 0.584062 18 8 0 -3.139011 -0.000314 -0.161187 19 8 0 -1.495878 -0.000237 1.913479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527108 1.472970 0.000000 4 C 2.874837 2.468674 1.346770 0.000000 5 C 2.468674 2.874838 2.438125 1.458111 0.000000 6 C 1.472971 2.527109 2.832889 2.438125 1.346769 7 C 1.344515 2.489010 3.782473 4.218765 3.674232 8 C 2.489009 1.344515 2.440645 3.674233 4.218766 9 H 3.499661 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.149370 2.786715 4.234376 4.929514 4.606328 14 H 2.786708 2.149366 3.455773 4.606326 4.929511 15 H 3.488507 2.136549 2.697073 4.039292 4.875005 16 H 2.136550 3.488510 4.663480 4.875005 4.039291 17 S 3.119689 3.119750 4.138182 4.887243 4.887184 18 O 4.017247 4.017537 5.217154 6.101911 6.101706 19 O 3.588527 3.588684 4.177801 4.666012 4.665862 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782473 2.947648 0.000000 9 H 3.923083 4.661115 2.636079 0.000000 10 H 3.393917 5.305810 4.572194 2.492847 0.000000 11 H 2.134038 4.572192 5.305812 4.305693 2.458463 12 H 1.090323 2.636078 4.661115 5.013177 4.305694 13 H 3.455775 1.081528 2.720262 4.940816 6.013690 14 H 4.234371 2.720253 1.081526 3.716970 5.564915 15 H 4.663479 4.028463 1.080902 2.430926 4.759195 16 H 2.697074 1.080903 4.028463 5.614518 5.933864 17 S 4.138055 2.993149 2.993220 4.609606 5.810263 18 O 5.216698 3.491185 3.491798 5.594945 7.058925 19 O 4.177492 3.810541 3.810776 4.646073 5.439564 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564916 3.716971 0.000000 14 H 6.013688 4.940810 2.113583 0.000000 15 H 5.933864 5.614515 3.745600 1.797428 0.000000 16 H 4.759194 2.430925 1.797426 3.745592 5.109214 17 S 5.810172 4.609397 2.859884 2.859868 3.637388 18 O 7.058622 5.594187 2.933277 2.933734 4.056049 19 O 5.439339 4.645571 3.995849 3.995943 4.333260 16 17 18 19 16 H 0.000000 17 S 3.637258 0.000000 18 O 4.055108 1.406128 0.000000 19 O 4.332870 1.403751 2.646531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768992 0.6328944 0.6223577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9708874555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100919323639E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421817 -0.000005319 -0.000605402 2 6 0.000421945 0.000005495 -0.000605590 3 6 0.000198882 -0.000010917 -0.000220399 4 6 -0.000124173 0.000011541 0.000275879 5 6 -0.000124194 -0.000011502 0.000275827 6 6 0.000198797 0.000011004 -0.000220404 7 6 0.000604564 0.000036488 -0.000936346 8 6 0.000605043 -0.000036285 -0.000937031 9 1 0.000020460 -0.000001498 -0.000026876 10 1 -0.000035736 -0.000002274 0.000051111 11 1 -0.000035734 0.000002272 0.000051100 12 1 0.000020446 0.000001506 -0.000026881 13 1 0.000055853 0.000009341 -0.000083486 14 1 0.000055900 -0.000009324 -0.000083558 15 1 0.000052919 -0.000004605 -0.000093178 16 1 0.000052858 0.000004619 -0.000093090 17 16 -0.000948378 0.000002394 0.001719972 18 8 -0.000229075 -0.000001120 0.000465373 19 8 -0.001212196 -0.000001817 0.001092978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719972 RMS 0.000434928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003992690 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.10606 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766077 -0.744115 -0.783714 2 6 0 0.766231 0.744351 -0.783603 3 6 0 1.884113 1.416427 -0.099256 4 6 0 2.883499 0.728872 0.485776 5 6 0 2.883328 -0.729266 0.485700 6 6 0 1.883790 -1.416526 -0.099418 7 6 0 -0.200357 -1.473159 -1.368521 8 6 0 -0.200083 1.473681 -1.368251 9 1 0 1.865485 2.506583 -0.096668 10 1 0 3.714584 1.228893 0.981635 11 1 0 3.714289 -1.229534 0.981518 12 1 0 1.864906 -2.506677 -0.096944 13 1 0 -1.027890 -1.054787 -1.925117 14 1 0 -1.027727 1.055557 -1.924866 15 1 0 -0.211968 2.554417 -1.359784 16 1 0 -0.212464 -2.553895 -1.360219 17 16 0 -1.951269 0.000174 0.592421 18 8 0 -3.141200 -0.000326 -0.156742 19 8 0 -1.507791 -0.000255 1.924336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874853 2.438156 1.458138 0.000000 6 C 1.472983 2.527140 2.832954 2.438156 1.346762 7 C 1.344433 2.488729 3.782295 4.218712 3.674320 8 C 2.488728 1.344433 2.440799 3.674322 4.218713 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962691 3.393925 2.184337 1.089311 12 H 2.187625 3.499681 3.923152 3.441784 2.129753 13 H 2.148869 2.785467 4.233253 4.928774 4.606043 14 H 2.785459 2.148864 3.455704 4.606041 4.928771 15 H 3.488372 2.136632 2.697685 4.039879 4.875371 16 H 2.136634 3.488374 4.663595 4.875371 4.039879 17 S 3.135552 3.135610 4.146607 4.890537 4.890481 18 O 4.026553 4.026849 5.221519 6.102586 6.102379 19 O 3.613494 3.613661 4.196061 4.678088 4.677933 6 7 8 9 10 6 C 0.000000 7 C 2.440798 0.000000 8 C 3.782295 2.946839 0.000000 9 H 3.923152 4.660864 2.636358 0.000000 10 H 3.393925 5.305759 4.572363 2.492869 0.000000 11 H 2.134038 4.572362 5.305761 4.305709 2.458427 12 H 1.090318 2.636357 4.660863 5.013260 4.305709 13 H 3.455707 1.081501 2.718182 4.939454 6.012941 14 H 4.233248 2.718173 1.081500 3.717319 5.564828 15 H 4.663594 4.027602 1.080835 2.431782 4.759944 16 H 2.697685 1.080835 4.027602 5.614523 5.934262 17 S 4.146487 3.013585 3.013654 4.617850 5.810605 18 O 5.221056 3.505167 3.505797 5.599562 7.057525 19 O 4.195738 3.836891 3.837149 4.663441 5.447265 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564829 3.717320 0.000000 14 H 6.012938 4.939447 2.110345 0.000000 15 H 5.934263 5.614520 3.743218 1.797598 0.000000 16 H 4.759943 2.431781 1.797596 3.743210 5.108311 17 S 5.810518 4.617652 2.881592 2.881579 3.655192 18 O 7.057217 5.598791 2.950443 2.950918 4.068712 19 O 5.447032 4.662918 4.020029 4.020144 4.357860 16 17 18 19 16 H 0.000000 17 S 3.655067 0.000000 18 O 4.067746 1.406123 0.000000 19 O 4.357436 1.403805 2.645545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657079 0.6299029 0.6210625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6656258980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102870591796E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393969 -0.000005099 -0.000561920 2 6 0.000394105 0.000005275 -0.000562117 3 6 0.000185887 -0.000011288 -0.000205067 4 6 -0.000113711 0.000011089 0.000245593 5 6 -0.000113734 -0.000011051 0.000245548 6 6 0.000185792 0.000011370 -0.000205056 7 6 0.000564975 0.000030267 -0.000863781 8 6 0.000565482 -0.000030073 -0.000864486 9 1 0.000019027 -0.000001514 -0.000024692 10 1 -0.000033261 -0.000002190 0.000045841 11 1 -0.000033258 0.000002189 0.000045831 12 1 0.000019014 0.000001521 -0.000024694 13 1 0.000052931 0.000007598 -0.000078755 14 1 0.000052982 -0.000007579 -0.000078829 15 1 0.000049294 -0.000003767 -0.000084732 16 1 0.000049233 0.000003780 -0.000084646 17 16 -0.000886281 0.000002500 0.001614063 18 8 -0.000199461 -0.000001175 0.000417764 19 8 -0.001152988 -0.000001852 0.001024135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614063 RMS 0.000406217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.35035 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771521 -0.744117 -0.791573 2 6 0 0.771678 0.744355 -0.791465 3 6 0 1.886536 1.416454 -0.102201 4 6 0 2.882126 0.728884 0.489236 5 6 0 2.881954 -0.729278 0.489160 6 6 0 1.886211 -1.416552 -0.102362 7 6 0 -0.192486 -1.472807 -1.380638 8 6 0 -0.192205 1.473332 -1.380379 9 1 0 1.868523 2.506616 -0.100785 10 1 0 3.710355 1.228877 0.989868 11 1 0 3.710060 -1.229518 0.989750 12 1 0 1.867941 -2.506710 -0.101061 13 1 0 -1.019181 -1.053344 -1.937608 14 1 0 -1.019009 1.054117 -1.937370 15 1 0 -0.203819 2.554020 -1.373739 16 1 0 -0.204325 -2.553495 -1.374160 17 16 0 -1.955946 0.000188 0.600840 18 8 0 -3.143246 -0.000339 -0.152483 19 8 0 -1.519929 -0.000276 1.935273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527164 1.472994 0.000000 4 C 2.874866 2.468689 1.346755 0.000000 5 C 2.468689 2.874867 2.438182 1.458162 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346754 7 C 1.344358 2.488482 3.782138 4.218662 3.674393 8 C 2.488481 1.344358 2.440930 3.674394 4.218663 9 H 3.499695 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962700 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129753 13 H 2.148402 2.784338 4.232235 4.928093 4.605766 14 H 2.784330 2.148398 3.455623 4.605763 4.928089 15 H 3.488254 2.136709 2.698231 4.040403 4.875699 16 H 2.136711 3.488256 4.663698 4.875699 4.040402 17 S 3.151489 3.151544 4.155087 4.893914 4.893861 18 O 4.035722 4.036025 5.225758 6.103170 6.102959 19 O 3.638645 3.638823 4.214550 4.690499 4.690338 6 7 8 9 10 6 C 0.000000 7 C 2.440929 0.000000 8 C 3.782138 2.946139 0.000000 9 H 3.923208 4.660643 2.636596 0.000000 10 H 3.393930 5.305711 4.572505 2.492887 0.000000 11 H 2.134037 4.572504 5.305712 4.305720 2.458394 12 H 1.090312 2.636595 4.660643 5.013326 4.305720 13 H 3.455626 1.081476 2.716337 4.938226 6.012251 14 H 4.232229 2.716328 1.081474 3.717613 5.564724 15 H 4.663697 4.026850 1.080771 2.432543 4.760610 16 H 2.698231 1.080772 4.026850 5.614527 5.934618 17 S 4.154975 3.034100 3.034167 4.626124 5.811023 18 O 5.225286 3.519022 3.519671 5.604046 7.056047 19 O 4.214213 3.863382 3.863667 4.680988 5.455317 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564726 3.717614 0.000000 14 H 6.012247 4.938219 2.107461 0.000000 15 H 5.934618 5.614525 3.741102 1.797756 0.000000 16 H 4.760609 2.432542 1.797753 3.741094 5.107516 17 S 5.810943 4.625939 2.903649 2.903641 3.673006 18 O 7.055734 5.603262 2.967684 2.968178 4.081232 19 O 5.455075 4.680442 4.044615 4.044753 4.382481 16 17 18 19 16 H 0.000000 17 S 3.672887 0.000000 18 O 4.080240 1.406122 0.000000 19 O 4.382019 1.403860 2.644595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546568 0.6269130 0.6197409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3612084871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104691498233E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368370 -0.000004993 -0.000521877 2 6 0.000368511 0.000005168 -0.000522084 3 6 0.000173513 -0.000011377 -0.000190345 4 6 -0.000102919 0.000010509 0.000217672 5 6 -0.000102943 -0.000010471 0.000217633 6 6 0.000173411 0.000011456 -0.000190322 7 6 0.000530238 0.000025336 -0.000800164 8 6 0.000530769 -0.000025150 -0.000800885 9 1 0.000017606 -0.000001486 -0.000022543 10 1 -0.000030771 -0.000002092 0.000041021 11 1 -0.000030768 0.000002091 0.000041011 12 1 0.000017593 0.000001492 -0.000022545 13 1 0.000050393 0.000006185 -0.000074483 14 1 0.000050447 -0.000006166 -0.000074559 15 1 0.000046159 -0.000003103 -0.000077523 16 1 0.000046095 0.000003114 -0.000077436 17 16 -0.000835609 0.000002615 0.001521732 18 8 -0.000172411 -0.000001233 0.000373823 19 8 -0.001097683 -0.000001893 0.000961875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521732 RMS 0.000380773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.59463 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776965 -0.744117 -0.799374 2 6 0 0.777124 0.744357 -0.799268 3 6 0 1.888953 1.416475 -0.105121 4 6 0 2.880815 0.728895 0.492517 5 6 0 2.880644 -0.729289 0.492440 6 6 0 1.888626 -1.416571 -0.105282 7 6 0 -0.184586 -1.472504 -1.392658 8 6 0 -0.184297 1.473032 -1.392410 9 1 0 1.871523 2.506643 -0.104793 10 1 0 3.706229 1.228861 0.997794 11 1 0 3.705934 -1.229503 0.997673 12 1 0 1.870939 -2.506735 -0.105070 13 1 0 -1.010330 -1.052058 -1.950250 14 1 0 -1.010149 1.052834 -1.950027 15 1 0 -0.195653 2.553672 -1.387418 16 1 0 -0.196171 -2.553144 -1.387822 17 16 0 -1.960671 0.000203 0.609329 18 8 0 -3.145146 -0.000354 -0.148426 19 8 0 -1.532275 -0.000298 1.946282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874879 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473007 2.527185 2.833047 2.438202 1.346747 7 C 1.344289 2.488266 3.781999 4.218616 3.674451 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499705 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129750 13 H 2.147969 2.783318 4.231312 4.927466 4.605496 14 H 2.783310 2.147964 3.455533 4.605493 4.927461 15 H 3.488150 2.136782 2.698719 4.040869 4.875992 16 H 2.136783 3.488153 4.663790 4.875992 4.040869 17 S 3.167508 3.167559 4.163637 4.897410 4.897362 18 O 4.044734 4.045045 5.229860 6.103673 6.103458 19 O 3.663943 3.664134 4.233237 4.703245 4.703077 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781998 2.945535 0.000000 9 H 3.923251 4.660449 2.636798 0.000000 10 H 3.393932 5.305664 4.572623 2.492904 0.000000 11 H 2.134037 4.572622 5.305665 4.305726 2.458364 12 H 1.090307 2.636797 4.660448 5.013377 4.305726 13 H 3.455535 1.081452 2.714700 4.937119 6.011613 14 H 4.231305 2.714691 1.081451 3.717860 5.564608 15 H 4.663789 4.026195 1.080712 2.433219 4.761202 16 H 2.698719 1.080713 4.026195 5.614531 5.934935 17 S 4.163533 3.054717 3.054781 4.634428 5.811563 18 O 5.229378 3.532741 3.533411 5.608378 7.054512 19 O 4.232884 3.890009 3.890323 4.698670 5.463734 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564610 3.717860 0.000000 14 H 6.011609 4.937111 2.104892 0.000000 15 H 5.934935 5.614529 3.739220 1.797901 0.000000 16 H 4.761201 2.433218 1.797899 3.739212 5.106816 17 S 5.811489 4.634257 2.926063 2.926060 3.690866 18 O 7.054194 5.607578 2.984977 2.985495 4.093612 19 O 5.463482 4.698099 4.069593 4.069757 4.407139 16 17 18 19 16 H 0.000000 17 S 3.690752 0.000000 18 O 4.092590 1.406120 0.000000 19 O 4.406636 1.403911 2.643701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437531 0.6239230 0.6183909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0576922591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106396418742E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345126 -0.000004961 -0.000485516 2 6 0.000345271 0.000005133 -0.000485731 3 6 0.000162050 -0.000011259 -0.000176734 4 6 -0.000092291 0.000009845 0.000192412 5 6 -0.000092316 -0.000009809 0.000192380 6 6 0.000161943 0.000011335 -0.000176699 7 6 0.000499649 0.000021436 -0.000744209 8 6 0.000500203 -0.000021258 -0.000744947 9 1 0.000016255 -0.000001429 -0.000020526 10 1 -0.000028359 -0.000001987 0.000036690 11 1 -0.000028355 0.000001986 0.000036681 12 1 0.000016241 0.000001435 -0.000020525 13 1 0.000048170 0.000005039 -0.000070595 14 1 0.000048227 -0.000005021 -0.000070673 15 1 0.000043421 -0.000002577 -0.000071325 16 1 0.000043355 0.000002588 -0.000071236 17 16 -0.000793415 0.000002743 0.001440398 18 8 -0.000148086 -0.000001296 0.000334314 19 8 -0.001047091 -0.000001943 0.000905842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440398 RMS 0.000358243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004381958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.83891 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782403 -0.744115 -0.807104 2 6 0 0.782565 0.744358 -0.807002 3 6 0 1.891360 1.416492 -0.108009 4 6 0 2.879580 0.728905 0.495611 5 6 0 2.879408 -0.729298 0.495533 6 6 0 1.891031 -1.416586 -0.108169 7 6 0 -0.176655 -1.472242 -1.404585 8 6 0 -0.176357 1.472773 -1.404351 9 1 0 1.874475 2.506662 -0.108678 10 1 0 3.702226 1.228847 1.005395 11 1 0 3.701930 -1.229489 1.005272 12 1 0 1.873888 -2.506753 -0.108954 13 1 0 -1.001339 -1.050912 -1.963035 14 1 0 -1.001148 1.051691 -1.962828 15 1 0 -0.187465 2.553367 -1.400848 16 1 0 -0.187996 -2.552835 -1.401234 17 16 0 -1.965456 0.000221 0.617891 18 8 0 -3.146898 -0.000370 -0.144577 19 8 0 -1.544816 -0.000322 1.957354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527200 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488076 3.781875 4.218573 3.674498 8 C 2.488075 1.344226 2.441131 3.674499 4.218575 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962713 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147565 2.782395 4.230474 4.926887 4.605235 14 H 2.782386 2.147561 3.455435 4.605231 4.926882 15 H 3.488060 2.136849 2.699154 4.041284 4.876254 16 H 2.136850 3.488062 4.663872 4.876254 4.041284 17 S 3.183610 3.183658 4.172263 4.901051 4.901007 18 O 4.053580 4.053900 5.233821 6.104107 6.103887 19 O 3.689364 3.689569 4.252104 4.716328 4.716151 6 7 8 9 10 6 C 0.000000 7 C 2.441130 0.000000 8 C 3.781875 2.945015 0.000000 9 H 3.923283 4.660278 2.636969 0.000000 10 H 3.393931 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572719 5.305621 4.305729 2.458337 12 H 1.090302 2.636967 4.660277 5.013416 4.305729 13 H 3.455438 1.081430 2.713247 4.936120 6.011023 14 H 4.230467 2.713238 1.081428 3.718067 5.564481 15 H 4.663871 4.025625 1.080656 2.433820 4.761728 16 H 2.699154 1.080657 4.025626 5.614534 5.935217 17 S 4.172169 3.075446 3.075507 4.642760 5.812254 18 O 5.233328 3.546318 3.547012 5.612547 7.052936 19 O 4.251734 3.916765 3.917109 4.716462 5.472526 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 5.564484 3.718067 0.000000 14 H 6.011018 4.936112 2.102602 0.000000 15 H 5.935217 5.614533 3.737548 1.798035 0.000000 16 H 4.761726 2.433819 1.798032 3.737540 5.106201 17 S 5.812187 4.642605 2.948827 2.948828 3.708789 18 O 7.052612 5.611730 3.002307 3.002851 4.105854 19 O 5.472263 4.715863 4.094942 4.095135 4.431845 16 17 18 19 16 H 0.000000 17 S 3.708682 0.000000 18 O 4.104798 1.406117 0.000000 19 O 4.431297 1.403958 2.642873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330047 0.6209323 0.6170108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7551539992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107998465105E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324240 -0.000004972 -0.000452870 2 6 0.000324389 0.000005143 -0.000453095 3 6 0.000151672 -0.000011003 -0.000164483 4 6 -0.000082193 0.000009164 0.000169916 5 6 -0.000082220 -0.000009129 0.000169891 6 6 0.000151558 0.000011076 -0.000164439 7 6 0.000472606 0.000018366 -0.000694872 8 6 0.000473184 -0.000018195 -0.000695628 9 1 0.000015016 -0.000001356 -0.000018703 10 1 -0.000026082 -0.000001879 0.000032848 11 1 -0.000026079 0.000001878 0.000032840 12 1 0.000015001 0.000001361 -0.000018701 13 1 0.000046217 0.000004106 -0.000067033 14 1 0.000046276 -0.000004088 -0.000067112 15 1 0.000041014 -0.000002154 -0.000065953 16 1 0.000040945 0.000002163 -0.000065861 17 16 -0.000757509 0.000002883 0.001368194 18 8 -0.000126496 -0.000001364 0.000299543 19 8 -0.001001539 -0.000002002 0.000855518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368194 RMS 0.000338307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004438217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.08319 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787834 -0.744113 -0.814759 2 6 0 0.787999 0.744358 -0.814660 3 6 0 1.893758 1.416503 -0.110862 4 6 0 2.878426 0.728913 0.498516 5 6 0 2.878254 -0.729306 0.498438 6 6 0 1.893428 -1.416597 -0.111022 7 6 0 -0.168694 -1.472017 -1.416423 8 6 0 -0.168386 1.472551 -1.416202 9 1 0 1.877375 2.506676 -0.112433 10 1 0 3.698356 1.228834 1.012668 11 1 0 3.698061 -1.229477 1.012543 12 1 0 1.876785 -2.506766 -0.112709 13 1 0 -0.992213 -1.049890 -1.975949 14 1 0 -0.992010 1.050672 -1.975758 15 1 0 -0.179254 2.553098 -1.414050 16 1 0 -0.179799 -2.552563 -1.414416 17 16 0 -1.970305 0.000240 0.626524 18 8 0 -3.148506 -0.000389 -0.140931 19 8 0 -1.557547 -0.000349 1.968480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438231 1.346734 7 C 1.344169 2.487910 3.781765 4.218534 3.674534 8 C 2.487909 1.344169 2.441208 3.674535 4.218535 9 H 3.499713 2.187608 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134037 1.089292 2.184334 11 H 3.470451 3.962721 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923306 3.441875 2.129743 13 H 2.147191 2.781559 4.229713 4.926355 4.604984 14 H 2.781549 2.147186 3.455334 4.604980 4.926349 15 H 3.487981 2.136911 2.699542 4.041654 4.876489 16 H 2.136913 3.487983 4.663945 4.876489 4.041654 17 S 3.199794 3.199838 4.180971 4.904849 4.904810 18 O 4.062258 4.062589 5.237644 6.104481 6.104257 19 O 3.714891 3.715110 4.271141 4.729744 4.729560 6 7 8 9 10 6 C 0.000000 7 C 2.441206 0.000000 8 C 3.781765 2.944568 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393928 5.305578 4.572800 2.492931 0.000000 11 H 2.134036 4.572799 5.305579 4.305729 2.458311 12 H 1.090298 2.637112 4.660127 5.013442 4.305729 13 H 3.455337 1.081409 2.711958 4.935219 6.010479 14 H 4.229706 2.711949 1.081407 3.718239 5.564348 15 H 4.663944 4.025130 1.080604 2.434355 4.762194 16 H 2.699542 1.080605 4.025131 5.614537 5.935469 17 S 4.180888 3.096284 3.096343 4.651120 5.813112 18 O 5.237140 3.559754 3.560475 5.616553 7.051333 19 O 4.270751 3.943639 3.944017 4.734350 5.481696 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564351 3.718239 0.000000 14 H 6.010473 4.935210 2.100562 0.000000 15 H 5.935469 5.614535 3.736062 1.798158 0.000000 16 H 4.762193 2.434353 1.798156 3.736053 5.105662 17 S 5.813052 4.650983 2.971919 2.971925 3.726780 18 O 7.051002 5.615716 3.019659 3.020231 4.117959 19 O 5.481422 4.733720 4.120638 4.120861 4.456601 16 17 18 19 16 H 0.000000 17 S 3.726681 0.000000 18 O 4.116865 1.406110 0.000000 19 O 4.456004 1.404000 2.642114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224191 0.6179404 0.6155994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4536854285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109509465659E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305628 -0.000005010 -0.000423810 2 6 0.000305781 0.000005179 -0.000424045 3 6 0.000142439 -0.000010668 -0.000153681 4 6 -0.000072861 0.000008501 0.000150118 5 6 -0.000072890 -0.000008467 0.000150098 6 6 0.000142319 0.000010739 -0.000153625 7 6 0.000448617 0.000015949 -0.000651258 8 6 0.000449221 -0.000015785 -0.000652032 9 1 0.000013906 -0.000001277 -0.000017095 10 1 -0.000023984 -0.000001773 0.000029480 11 1 -0.000023981 0.000001772 0.000029473 12 1 0.000013890 0.000001283 -0.000017092 13 1 0.000044485 0.000003348 -0.000063751 14 1 0.000044546 -0.000003331 -0.000063832 15 1 0.000038881 -0.000001814 -0.000061274 16 1 0.000038809 0.000001824 -0.000061180 17 16 -0.000726327 0.000003042 0.001303677 18 8 -0.000107527 -0.000001439 0.000269460 19 8 -0.000960951 -0.000002072 0.000810369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303677 RMS 0.000320663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.32747 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793257 -0.744109 -0.822335 2 6 0 0.793425 0.744356 -0.822241 3 6 0 1.896149 1.416511 -0.113681 4 6 0 2.877358 0.728921 0.501238 5 6 0 2.877185 -0.729313 0.501159 6 6 0 1.895816 -1.416603 -0.113840 7 6 0 -0.160706 -1.471823 -1.428170 8 6 0 -0.160388 1.472361 -1.427963 9 1 0 1.880225 2.506685 -0.116065 10 1 0 3.694625 1.228822 1.019620 11 1 0 3.694329 -1.229465 1.019493 12 1 0 1.879631 -2.506773 -0.116340 13 1 0 -0.982961 -1.048978 -1.988973 14 1 0 -0.982745 1.049764 -1.988801 15 1 0 -0.171022 2.552863 -1.427037 16 1 0 -0.171583 -2.552324 -1.427382 17 16 0 -1.975218 0.000262 0.635223 18 8 0 -3.149976 -0.000409 -0.137478 19 8 0 -1.570463 -0.000378 1.979652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874917 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833114 2.438241 1.346728 7 C 1.344116 2.487763 3.781667 4.218498 3.674563 8 C 2.487762 1.344116 2.441270 3.674564 4.218499 9 H 3.499711 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470465 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.146844 2.780801 4.229023 4.925864 4.604745 14 H 2.780792 2.146839 3.455230 4.604740 4.925858 15 H 3.487911 2.136969 2.699889 4.041984 4.876699 16 H 2.136970 3.487913 4.664009 4.876699 4.041984 17 S 3.216056 3.216094 4.189762 4.908808 4.908775 18 O 4.070774 4.071116 5.241336 6.104804 6.104574 19 O 3.740513 3.740749 4.290341 4.743491 4.743297 6 7 8 9 10 6 C 0.000000 7 C 2.441269 0.000000 8 C 3.781667 2.944184 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305538 4.572866 2.492942 0.000000 11 H 2.134037 4.572864 5.305539 4.305727 2.458287 12 H 1.090293 2.637232 4.659994 5.013458 4.305727 13 H 3.455233 1.081389 2.710813 4.934405 6.009977 14 H 4.229014 2.710803 1.081388 3.718381 5.564212 15 H 4.664008 4.024700 1.080555 2.434830 4.762609 16 H 2.699888 1.080556 4.024701 5.614539 5.935693 17 S 4.189691 3.117223 3.117278 4.659510 5.814142 18 O 5.240819 3.573049 3.573799 5.620400 7.049712 19 O 4.289930 3.970619 3.971035 4.752331 5.491243 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564215 3.718381 0.000000 14 H 6.009970 4.934396 2.098741 0.000000 15 H 5.935694 5.614537 3.734739 1.798272 0.000000 16 H 4.762608 2.434828 1.798269 3.734731 5.105188 17 S 5.814092 4.659392 2.995310 2.995323 3.744838 18 O 7.049374 5.619542 3.037019 3.037622 4.129930 19 O 5.490956 4.751668 4.146650 4.146907 4.481407 16 17 18 19 16 H 0.000000 17 S 3.744747 0.000000 18 O 4.128795 1.406101 0.000000 19 O 4.480756 1.404036 2.641420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120035 0.6149476 0.6141561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1533890338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939949656E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289128 -0.000005049 -0.000398072 2 6 0.000289285 0.000005215 -0.000398322 3 6 0.000134347 -0.000010293 -0.000144295 4 6 -0.000064430 0.000007883 0.000132851 5 6 -0.000064457 -0.000007850 0.000132834 6 6 0.000134215 0.000010363 -0.000144227 7 6 0.000427267 0.000014047 -0.000612618 8 6 0.000427891 -0.000013894 -0.000613405 9 1 0.000012929 -0.000001199 -0.000015702 10 1 -0.000022094 -0.000001672 0.000026546 11 1 -0.000022090 0.000001674 0.000026540 12 1 0.000012916 0.000001205 -0.000015698 13 1 0.000042933 0.000002730 -0.000060715 14 1 0.000043000 -0.000002714 -0.000060798 15 1 0.000036976 -0.000001541 -0.000057171 16 1 0.000036905 0.000001549 -0.000057080 17 16 -0.000698762 0.000003217 0.001245752 18 8 -0.000090969 -0.000001521 0.000243767 19 8 -0.000924991 -0.000002151 0.000769813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245752 RMS 0.000305027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509597 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.57175 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798672 -0.744103 -0.829835 2 6 0 0.798844 0.744353 -0.829745 3 6 0 1.898536 1.416516 -0.116470 4 6 0 2.876375 0.728928 0.503783 5 6 0 2.876202 -0.729319 0.503704 6 6 0 1.898200 -1.416606 -0.116628 7 6 0 -0.152694 -1.471656 -1.439825 8 6 0 -0.152364 1.472197 -1.439635 9 1 0 1.883030 2.506690 -0.119583 10 1 0 3.691030 1.228811 1.026266 11 1 0 3.690734 -1.229454 1.026137 12 1 0 1.882432 -2.506777 -0.119857 13 1 0 -0.973593 -1.048163 -2.002089 14 1 0 -0.973363 1.048953 -2.001937 15 1 0 -0.162775 2.552656 -1.439820 16 1 0 -0.163353 -2.552114 -1.440142 17 16 0 -1.980194 0.000286 0.643980 18 8 0 -3.151315 -0.000432 -0.134201 19 8 0 -1.583561 -0.000410 1.990862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874927 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458246 0.000000 6 C 1.473054 2.527225 2.833122 2.438247 1.346723 7 C 1.344068 2.487633 3.781580 4.218464 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499706 2.187605 1.090289 2.129732 3.441893 10 H 3.962731 3.470478 2.134038 1.089282 2.184328 11 H 3.470479 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146522 2.780115 4.228395 4.925414 4.604517 14 H 2.780105 2.146516 3.455125 4.604513 4.925407 15 H 3.487849 2.137022 2.700199 4.042279 4.876887 16 H 2.137023 3.487851 4.664066 4.876887 4.042278 17 S 3.232390 3.232422 4.198635 4.912926 4.912899 18 O 4.079136 4.079490 5.244907 6.105083 6.104847 19 O 3.766224 3.766478 4.309702 4.757559 4.757355 6 7 8 9 10 6 C 0.000000 7 C 2.441321 0.000000 8 C 3.781580 2.943853 0.000000 9 H 3.923326 4.659876 2.637335 0.000000 10 H 3.393918 5.305502 4.572919 2.492952 0.000000 11 H 2.134037 4.572917 5.305503 4.305722 2.458265 12 H 1.090289 2.637333 4.659876 5.013466 4.305722 13 H 3.455128 1.081371 2.709795 4.933670 6.009514 14 H 4.228386 2.709785 1.081369 3.718499 5.564075 15 H 4.664065 4.024325 1.080509 2.435252 4.762979 16 H 2.700198 1.080511 4.024326 5.614539 5.935894 17 S 4.198577 3.138250 3.138301 4.667931 5.815342 18 O 5.244374 3.586207 3.586990 5.624099 7.048078 19 O 4.309267 3.997694 3.998150 4.770407 5.501159 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564079 3.718498 0.000000 14 H 6.009507 4.933660 2.097115 0.000000 15 H 5.935894 5.614538 3.733560 1.798375 0.000000 16 H 4.762977 2.435250 1.798372 3.733552 5.104770 17 S 5.815302 4.667835 3.018968 3.018987 3.762955 18 O 7.047731 5.623217 3.054376 3.055015 4.141771 19 O 5.500858 4.769708 4.172949 4.173242 4.506258 16 17 18 19 16 H 0.000000 17 S 3.762875 0.000000 18 O 4.140590 1.406090 0.000000 19 O 4.505550 1.404069 2.640785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017637 0.6126810 0.6119543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8543738722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112299159688E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274565 -0.000005079 -0.000375371 2 6 0.000274727 0.000005248 -0.000375626 3 6 0.000127270 -0.000009909 -0.000136186 4 6 -0.000056924 0.000007314 0.000117863 5 6 -0.000056953 -0.000007280 0.000117854 6 6 0.000127141 0.000009975 -0.000136106 7 6 0.000408153 0.000012549 -0.000578248 8 6 0.000408800 -0.000012405 -0.000579056 9 1 0.000012087 -0.000001129 -0.000014512 10 1 -0.000020407 -0.000001581 0.000024012 11 1 -0.000020403 0.000001580 0.000024005 12 1 0.000012070 0.000001134 -0.000014505 13 1 0.000041535 0.000002231 -0.000057900 14 1 0.000041603 -0.000002215 -0.000057982 15 1 0.000035277 -0.000001319 -0.000053578 16 1 0.000035199 0.000001326 -0.000053479 17 16 -0.000674042 0.000003408 0.001193537 18 8 -0.000076569 -0.000001609 0.000221983 19 8 -0.000893127 -0.000002242 0.000733294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193537 RMS 0.000291130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81603 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804083 -0.744097 -0.837262 2 6 0 0.804258 0.744350 -0.837177 3 6 0 1.900921 1.416518 -0.119235 4 6 0 2.875474 0.728933 0.506163 5 6 0 2.875300 -0.729324 0.506084 6 6 0 1.900583 -1.416606 -0.119391 7 6 0 -0.144662 -1.471511 -1.451388 8 6 0 -0.144320 1.472056 -1.451214 9 1 0 1.885795 2.506691 -0.123002 10 1 0 3.687566 1.228801 1.032625 11 1 0 3.687270 -1.229444 1.032494 12 1 0 1.885193 -2.506776 -0.123274 13 1 0 -0.964122 -1.047433 -2.015274 14 1 0 -0.963877 1.048226 -2.015143 15 1 0 -0.154516 2.552474 -1.452409 16 1 0 -0.155112 -2.551928 -1.452707 17 16 0 -1.985227 0.000313 0.652788 18 8 0 -3.152531 -0.000457 -0.131084 19 8 0 -1.596837 -0.000445 2.002101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458257 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487518 3.781502 4.218434 3.674603 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962738 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923327 3.441898 2.129727 13 H 2.146223 2.779491 4.227823 4.925000 4.604303 14 H 2.779480 2.146217 3.455022 4.604297 4.924993 15 H 3.487793 2.137071 2.700476 4.042542 4.877056 16 H 2.137073 3.487795 4.664116 4.877056 4.042541 17 S 3.248791 3.248817 4.207588 4.917194 4.917175 18 O 4.087356 4.087724 5.248365 6.105321 6.105078 19 O 3.792020 3.792292 4.329222 4.771938 4.771723 6 7 8 9 10 6 C 0.000000 7 C 2.441364 0.000000 8 C 3.781502 2.943568 0.000000 9 H 3.923327 4.659770 2.637420 0.000000 10 H 3.393911 5.305467 4.572962 2.492962 0.000000 11 H 2.134039 4.572961 5.305468 4.305716 2.458245 12 H 1.090285 2.637418 4.659770 5.013467 4.305716 13 H 3.455025 1.081353 2.708887 4.933003 6.009088 14 H 4.227814 2.708877 1.081352 3.718595 5.563940 15 H 4.664115 4.023998 1.080466 2.435629 4.763308 16 H 2.700475 1.080468 4.023999 5.614538 5.936073 17 S 4.207545 3.159351 3.159398 4.676386 5.816704 18 O 5.247816 3.599233 3.600052 5.627662 7.046434 19 O 4.328763 4.024852 4.025352 4.788583 5.511429 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563944 3.718595 0.000000 14 H 6.009081 4.932993 2.095659 0.000000 15 H 5.936074 5.614537 3.732507 1.798470 0.000000 16 H 4.763306 2.435626 1.798467 3.732499 5.104402 17 S 5.816674 4.676314 3.042858 3.042883 3.781122 18 O 7.046077 5.626754 3.071720 3.072397 4.153487 19 O 5.511113 4.787844 4.199502 4.199834 4.531152 16 17 18 19 16 H 0.000000 17 S 3.781053 0.000000 18 O 4.152254 1.406078 0.000000 19 O 4.530379 1.404099 2.640201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917043 0.6111735 0.6089617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5567488098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113595087516E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261662 -0.000005103 -0.000355296 2 6 0.000261826 0.000005272 -0.000355562 3 6 0.000121148 -0.000009537 -0.000129200 4 6 -0.000050349 0.000006824 0.000104889 5 6 -0.000050383 -0.000006789 0.000104891 6 6 0.000121012 0.000009602 -0.000129111 7 6 0.000390973 0.000011370 -0.000547580 8 6 0.000391653 -0.000011233 -0.000548417 9 1 0.000011360 -0.000001065 -0.000013504 10 1 -0.000018917 -0.000001498 0.000021815 11 1 -0.000018914 0.000001496 0.000021808 12 1 0.000011342 0.000001070 -0.000013496 13 1 0.000040258 0.000001826 -0.000055283 14 1 0.000040327 -0.000001811 -0.000055364 15 1 0.000033741 -0.000001142 -0.000050397 16 1 0.000033659 0.000001148 -0.000050295 17 16 -0.000651562 0.000003622 0.001146247 18 8 -0.000064023 -0.000001710 0.000203620 19 8 -0.000864812 -0.000002343 0.000700234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146247 RMS 0.000278723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.06031 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809490 -0.744090 -0.844621 2 6 0 0.809670 0.744345 -0.844541 3 6 0 1.903308 1.416517 -0.121981 4 6 0 2.874651 0.728938 0.508388 5 6 0 2.874476 -0.729329 0.508309 6 6 0 1.902966 -1.416604 -0.122135 7 6 0 -0.136615 -1.471386 -1.462857 8 6 0 -0.136259 1.471934 -1.462702 9 1 0 1.888528 2.506689 -0.126336 10 1 0 3.684225 1.228791 1.038718 11 1 0 3.683928 -1.229435 1.038585 12 1 0 1.887922 -2.506773 -0.126605 13 1 0 -0.954560 -1.046777 -2.028510 14 1 0 -0.954299 1.047574 -2.028402 15 1 0 -0.146250 2.552312 -1.464814 16 1 0 -0.146866 -2.551763 -1.465085 17 16 0 -1.990311 0.000343 0.661640 18 8 0 -3.153632 -0.000485 -0.128107 19 8 0 -1.610288 -0.000484 2.013362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833121 2.438254 1.346713 7 C 1.343983 2.487415 3.781430 4.218407 3.674617 8 C 2.487414 1.343983 2.441400 3.674618 4.218408 9 H 3.499689 2.187604 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923323 3.441900 2.129721 13 H 2.145946 2.778922 4.227302 4.924620 4.604100 14 H 2.778911 2.145940 3.454920 4.604095 4.924612 15 H 3.487742 2.137117 2.700726 4.042779 4.877209 16 H 2.137118 3.487744 4.664160 4.877208 4.042778 17 S 3.265254 3.265274 4.216619 4.921604 4.921593 18 O 4.095445 4.095829 5.251721 6.105521 6.105270 19 O 3.817897 3.818190 4.348900 4.786615 4.786387 6 7 8 9 10 6 C 0.000000 7 C 2.441399 0.000000 8 C 3.781430 2.943320 0.000000 9 H 3.923322 4.659676 2.637491 0.000000 10 H 3.393903 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572997 5.305437 4.305708 2.458226 12 H 1.090282 2.637489 4.659675 5.013462 4.305708 13 H 3.454924 1.081337 2.708074 4.932398 6.008696 14 H 4.227292 2.708064 1.081336 3.718674 5.563808 15 H 4.664159 4.023710 1.080426 2.435966 4.763603 16 H 2.700725 1.080428 4.023712 5.614536 5.936234 17 S 4.216592 3.180512 3.180553 4.684877 5.818215 18 O 5.251154 3.612132 3.612991 5.631102 7.044777 19 O 4.348413 4.052081 4.052629 4.806864 5.522039 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563813 3.718674 0.000000 14 H 6.008688 4.932386 2.094352 0.000000 15 H 5.936235 5.614535 3.731563 1.798558 0.000000 16 H 4.763602 2.435963 1.798554 3.731555 5.104075 17 S 5.818198 4.684832 3.066944 3.066976 3.799331 18 O 7.044410 5.630164 3.089041 3.089760 4.165082 19 O 5.521705 4.806081 4.226280 4.226654 4.556082 16 17 18 19 16 H 0.000000 17 S 3.799275 0.000000 18 O 4.163792 1.406065 0.000000 19 O 4.555241 1.404126 2.639660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818285 0.6096346 0.6059706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2606198445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114834536467E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250221 -0.000005103 -0.000337485 2 6 0.000250395 0.000005271 -0.000337768 3 6 0.000115814 -0.000009186 -0.000123202 4 6 -0.000044639 0.000006385 0.000093672 5 6 -0.000044672 -0.000006351 0.000093679 6 6 0.000115668 0.000009249 -0.000123099 7 6 0.000375398 0.000010439 -0.000520052 8 6 0.000376103 -0.000010309 -0.000520911 9 1 0.000010736 -0.000001011 -0.000012648 10 1 -0.000017612 -0.000001421 0.000019910 11 1 -0.000017608 0.000001420 0.000019905 12 1 0.000010718 0.000001015 -0.000012639 13 1 0.000039076 0.000001496 -0.000052837 14 1 0.000039149 -0.000001481 -0.000052921 15 1 0.000032350 -0.000000998 -0.000047572 16 1 0.000032262 0.000001003 -0.000047464 17 16 -0.000630858 0.000003861 0.001103186 18 8 -0.000053047 -0.000001817 0.000188138 19 8 -0.000839455 -0.000002461 0.000670107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103186 RMS 0.000267570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653528 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30459 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814895 -0.744081 -0.851917 2 6 0 0.815081 0.744339 -0.851843 3 6 0 1.905699 1.416514 -0.124714 4 6 0 2.873899 0.728943 0.510471 5 6 0 2.873723 -0.729332 0.510392 6 6 0 1.905354 -1.416600 -0.124865 7 6 0 -0.128556 -1.471276 -1.474232 8 6 0 -0.128185 1.471828 -1.474098 9 1 0 1.891237 2.506685 -0.129600 10 1 0 3.680995 1.228782 1.044566 11 1 0 3.680698 -1.229426 1.044432 12 1 0 1.890625 -2.506767 -0.129866 13 1 0 -0.944920 -1.046186 -2.041777 14 1 0 -0.944640 1.046986 -2.041693 15 1 0 -0.137982 2.552168 -1.477043 16 1 0 -0.138620 -2.551615 -1.477285 17 16 0 -1.995439 0.000376 0.670529 18 8 0 -3.154625 -0.000517 -0.125255 19 8 0 -1.623909 -0.000526 2.024638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218382 3.674629 8 C 2.487320 1.343946 2.441430 3.674630 4.218383 9 H 3.499676 2.187604 1.090277 2.129715 3.441900 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145690 2.778403 4.226825 4.924269 4.603911 14 H 2.778391 2.145683 3.454822 4.603905 4.924261 15 H 3.487695 2.137159 2.700950 4.042993 4.877347 16 H 2.137160 3.487697 4.664197 4.877346 4.042992 17 S 3.281774 3.281786 4.225724 4.926143 4.926141 18 O 4.103415 4.103816 5.254984 6.105683 6.105424 19 O 3.843853 3.844169 4.368736 4.801573 4.801332 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923313 4.659589 2.637550 0.000000 10 H 3.393894 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573027 5.305408 4.305699 2.458208 12 H 1.090278 2.637548 4.659589 5.013453 4.305699 13 H 3.454825 1.081322 2.707343 4.931845 6.008334 14 H 4.226814 2.707332 1.081321 3.718739 5.563681 15 H 4.664196 4.023455 1.080389 2.436268 4.763869 16 H 2.700949 1.080390 4.023457 5.614532 5.936379 17 S 4.225715 3.201721 3.201755 4.693404 5.819862 18 O 5.254397 3.624909 3.625812 5.634430 7.043107 19 O 4.368218 4.079372 4.079971 4.825256 5.532969 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563686 3.718739 0.000000 14 H 6.008326 4.931833 2.093172 0.000000 15 H 5.936380 5.614531 3.730713 1.798638 0.000000 16 H 4.763867 2.436265 1.798635 3.730704 5.103782 17 S 5.819858 4.693389 3.091195 3.091233 3.817572 18 O 7.042728 5.633459 3.106329 3.107094 4.176562 19 O 5.532617 4.824426 4.253253 4.253673 4.581047 16 17 18 19 16 H 0.000000 17 S 3.817531 0.000000 18 O 4.175209 1.406052 0.000000 19 O 4.580130 1.404153 2.639153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721380 0.6080649 0.6029821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9660886057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116023206673E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239978 -0.000005095 -0.000321588 2 6 0.000240157 0.000005262 -0.000321885 3 6 0.000111152 -0.000008862 -0.000117986 4 6 -0.000039710 0.000006024 0.000083925 5 6 -0.000039750 -0.000005990 0.000083943 6 6 0.000111002 0.000008923 -0.000117874 7 6 0.000361165 0.000009698 -0.000495160 8 6 0.000361904 -0.000009576 -0.000496046 9 1 0.000010200 -0.000000963 -0.000011926 10 1 -0.000016468 -0.000001357 0.000018250 11 1 -0.000016466 0.000001356 0.000018247 12 1 0.000010178 0.000000968 -0.000011912 13 1 0.000037966 0.000001231 -0.000050543 14 1 0.000038045 -0.000001218 -0.000050633 15 1 0.000031071 -0.000000883 -0.000045043 16 1 0.000030982 0.000000888 -0.000044934 17 16 -0.000611548 0.000004114 0.001063714 18 8 -0.000043356 -0.000001931 0.000175034 19 8 -0.000816501 -0.000002589 0.000642418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063714 RMS 0.000257459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737948 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54887 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820302 -0.744072 -0.859155 2 6 0 0.820492 0.744332 -0.859088 3 6 0 1.908097 1.416510 -0.127440 4 6 0 2.873214 0.728946 0.512424 5 6 0 2.873036 -0.729336 0.512345 6 6 0 1.907749 -1.416594 -0.127588 7 6 0 -0.120489 -1.471178 -1.485515 8 6 0 -0.120101 1.471734 -1.485402 9 1 0 1.893928 2.506679 -0.132808 10 1 0 3.677867 1.228774 1.050192 11 1 0 3.677569 -1.229418 1.050057 12 1 0 1.893310 -2.506760 -0.133070 13 1 0 -0.935212 -1.045649 -2.055058 14 1 0 -0.934913 1.046453 -2.055000 15 1 0 -0.129715 2.552038 -1.489105 16 1 0 -0.130378 -2.551481 -1.489315 17 16 0 -2.000607 0.000413 0.679450 18 8 0 -3.155515 -0.000551 -0.122510 19 8 0 -1.637697 -0.000572 2.035921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346706 7 C 1.343911 2.487236 3.781306 4.218360 3.674638 8 C 2.487235 1.343912 2.441455 3.674639 4.218361 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145451 2.777926 4.226386 4.923947 4.603733 14 H 2.777914 2.145444 3.454727 4.603727 4.923938 15 H 3.487651 2.137198 2.701154 4.043187 4.877472 16 H 2.137200 3.487653 4.664230 4.877471 4.043186 17 S 3.298347 3.298351 4.234899 4.930800 4.930807 18 O 4.111276 4.111694 5.258161 6.105806 6.105538 19 O 3.869886 3.870227 4.388725 4.816800 4.816544 6 7 8 9 10 6 C 0.000000 7 C 2.441453 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923301 4.659510 2.637601 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573053 5.305381 4.305690 2.458192 12 H 1.090275 2.637598 4.659511 5.013439 4.305690 13 H 3.454731 1.081308 2.706682 4.931339 6.008000 14 H 4.226375 2.706671 1.081306 3.718793 5.563560 15 H 4.664229 4.023228 1.080353 2.436541 4.764110 16 H 2.701153 1.080355 4.023230 5.614527 5.936510 17 S 4.234911 3.222964 3.222991 4.701972 5.821631 18 O 5.257551 3.637569 3.638521 5.637657 7.041418 19 O 4.388175 4.106716 4.107372 4.843766 5.544202 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563565 3.718793 0.000000 14 H 6.007991 4.931327 2.092102 0.000000 15 H 5.936511 5.614526 3.729943 1.798712 0.000000 16 H 4.764107 2.436537 1.798709 3.729934 5.103519 17 S 5.821642 4.701989 3.115581 3.115625 3.835838 18 O 7.041027 5.636650 3.123574 3.124389 4.187930 19 O 5.543829 4.842883 4.280395 4.280865 4.606044 16 17 18 19 16 H 0.000000 17 S 3.835813 0.000000 18 O 4.186508 1.406041 0.000000 19 O 4.605045 1.404180 2.638674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626339 0.6064654 0.5999975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6732535087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165776048E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230737 -0.000005065 -0.000307264 2 6 0.000230923 0.000005234 -0.000307569 3 6 0.000107018 -0.000008569 -0.000113442 4 6 -0.000035465 0.000005697 0.000075430 5 6 -0.000035502 -0.000005665 0.000075453 6 6 0.000106859 0.000008627 -0.000113309 7 6 0.000347999 0.000009109 -0.000472444 8 6 0.000348774 -0.000008996 -0.000473366 9 1 0.000009733 -0.000000923 -0.000011308 10 1 -0.000015468 -0.000001297 0.000016794 11 1 -0.000015466 0.000001296 0.000016790 12 1 0.000009710 0.000000926 -0.000011293 13 1 0.000036916 0.000001015 -0.000048390 14 1 0.000036998 -0.000001002 -0.000048481 15 1 0.000029887 -0.000000790 -0.000042754 16 1 0.000029793 0.000000794 -0.000042641 17 16 -0.000593296 0.000004389 0.001027208 18 8 -0.000034701 -0.000002054 0.000163856 19 8 -0.000795448 -0.000002729 0.000616731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027208 RMS 0.000248193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004842905 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.79315 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825711 -0.744062 -0.866342 2 6 0 0.825907 0.744325 -0.866281 3 6 0 1.910504 1.416505 -0.130163 4 6 0 2.872587 0.728950 0.514256 5 6 0 2.872409 -0.729338 0.514177 6 6 0 1.910152 -1.416587 -0.130308 7 6 0 -0.112417 -1.471090 -1.496706 8 6 0 -0.112012 1.471649 -1.496616 9 1 0 1.896606 2.506672 -0.135973 10 1 0 3.674829 1.228766 1.055615 11 1 0 3.674530 -1.229410 1.055478 12 1 0 1.895982 -2.506751 -0.136231 13 1 0 -0.925448 -1.045158 -2.068336 14 1 0 -0.925128 1.045967 -2.068307 15 1 0 -0.121455 2.551919 -1.501009 16 1 0 -0.122143 -2.551359 -1.501185 17 16 0 -2.005809 0.000454 0.688397 18 8 0 -3.156305 -0.000589 -0.119861 19 8 0 -1.651648 -0.000623 2.047208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527208 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187605 1.090271 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145229 2.777486 4.225982 4.923648 4.603568 14 H 2.777474 2.145222 3.454636 4.603561 4.923639 15 H 3.487609 2.137234 2.701341 4.043365 4.877586 16 H 2.137236 3.487612 4.664258 4.877585 4.043364 17 S 3.314969 3.314963 4.244142 4.935562 4.935580 18 O 4.119033 4.119472 5.261256 6.105888 6.105610 19 O 3.895995 3.896363 4.408869 4.832279 4.832008 6 7 8 9 10 6 C 0.000000 7 C 2.441474 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923286 4.659437 2.637644 0.000000 10 H 3.393875 5.305355 4.573078 2.492991 0.000000 11 H 2.134047 4.573076 5.305357 4.305680 2.458176 12 H 1.090272 2.637642 4.659437 5.013423 4.305680 13 H 3.454640 1.081295 2.706079 4.930874 6.007691 14 H 4.225970 2.706067 1.081293 3.718838 5.563444 15 H 4.664257 4.023022 1.080320 2.436789 4.764329 16 H 2.701339 1.080322 4.023024 5.614519 5.936629 17 S 4.244176 3.244233 3.244251 4.710579 5.823507 18 O 5.260622 3.650114 3.651119 5.640792 7.039705 19 O 4.408282 4.134106 4.134823 4.862398 5.555719 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563449 3.718837 0.000000 14 H 6.007681 4.930860 2.091125 0.000000 15 H 5.936631 5.614518 3.729240 1.798781 0.000000 16 H 4.764327 2.436785 1.798777 3.729231 5.103278 17 S 5.823535 4.710633 3.140074 3.140125 3.854123 18 O 7.039299 5.639745 3.140765 3.141636 4.199189 19 O 5.555324 4.861457 4.307682 4.308207 4.631070 16 17 18 19 16 H 0.000000 17 S 3.854117 0.000000 18 O 4.197692 1.406031 0.000000 19 O 4.629982 1.404207 2.638215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533161 0.6048371 0.5970179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3822056718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118266018200E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222259 -0.000005040 -0.000294193 2 6 0.000222450 0.000005208 -0.000294516 3 6 0.000103323 -0.000008302 -0.000109397 4 6 -0.000031816 0.000005438 0.000067947 5 6 -0.000031855 -0.000005404 0.000067975 6 6 0.000103152 0.000008356 -0.000109254 7 6 0.000335694 0.000008637 -0.000451510 8 6 0.000336506 -0.000008532 -0.000452465 9 1 0.000009327 -0.000000887 -0.000010778 10 1 -0.000014588 -0.000001246 0.000015502 11 1 -0.000014586 0.000001246 0.000015501 12 1 0.000009304 0.000000892 -0.000010763 13 1 0.000035897 0.000000839 -0.000046339 14 1 0.000035983 -0.000000826 -0.000046434 15 1 0.000028783 -0.000000716 -0.000040677 16 1 0.000028685 0.000000721 -0.000040559 17 16 -0.000575814 0.000004687 0.000993123 18 8 -0.000026845 -0.000002185 0.000154208 19 8 -0.000775858 -0.000002884 0.000592628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993123 RMS 0.000239600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971252 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03744 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831123 -0.744051 -0.873480 2 6 0 0.831325 0.744317 -0.873427 3 6 0 1.912921 1.416498 -0.132888 4 6 0 2.872014 0.728952 0.515977 5 6 0 2.871835 -0.729341 0.515899 6 6 0 1.912564 -1.416579 -0.133030 7 6 0 -0.104343 -1.471010 -1.507806 8 6 0 -0.103919 1.471573 -1.507741 9 1 0 1.899278 2.506663 -0.139107 10 1 0 3.671872 1.228758 1.060852 11 1 0 3.671572 -1.229403 1.060714 12 1 0 1.898647 -2.506741 -0.139360 13 1 0 -0.915639 -1.044708 -2.081599 14 1 0 -0.915296 1.045520 -2.081600 15 1 0 -0.113203 2.551811 -1.512763 16 1 0 -0.113920 -2.551246 -1.512903 17 16 0 -2.011037 0.000500 0.697367 18 8 0 -3.156998 -0.000632 -0.117295 19 8 0 -1.665760 -0.000678 2.058492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833077 2.438249 1.346702 7 C 1.343851 2.487083 3.781198 4.218321 3.674655 8 C 2.487082 1.343851 2.441495 3.674656 4.218323 9 H 3.499628 2.187605 1.090268 2.129696 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184305 1.089250 12 H 2.187605 3.499630 3.923270 3.441892 2.129697 13 H 2.145022 2.777079 4.225607 4.923371 4.603412 14 H 2.777066 2.145015 3.454550 4.603405 4.923362 15 H 3.487568 2.137268 2.701512 4.043528 4.877691 16 H 2.137270 3.487571 4.664282 4.877690 4.043527 17 S 3.331635 3.331619 4.253449 4.940419 4.940449 18 O 4.126693 4.127155 5.264274 6.105925 6.105635 19 O 3.922179 3.922576 4.429165 4.848001 4.847711 6 7 8 9 10 6 C 0.000000 7 C 2.441493 0.000000 8 C 3.781198 2.942583 0.000000 9 H 3.923269 4.659368 2.637682 0.000000 10 H 3.393866 5.305332 4.573098 2.492997 0.000000 11 H 2.134050 4.573096 5.305334 4.305669 2.458161 12 H 1.090269 2.637680 4.659369 5.013404 4.305669 13 H 3.454554 1.081282 2.705526 4.930442 6.007403 14 H 4.225595 2.705514 1.081281 3.718877 5.563334 15 H 4.664281 4.022833 1.080289 2.437016 4.764531 16 H 2.701510 1.080291 4.022835 5.614511 5.936739 17 S 4.253507 3.265518 3.265526 4.719228 5.825478 18 O 5.263613 3.662545 3.663608 5.643840 7.037961 19 O 4.428538 4.161536 4.162318 4.881158 5.567505 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563339 3.718876 0.000000 14 H 6.007393 4.930429 2.090228 0.000000 15 H 5.936740 5.614510 3.728595 1.798844 0.000000 16 H 4.764528 2.437012 1.798840 3.728585 5.103057 17 S 5.825524 4.719322 3.164650 3.164708 3.872421 18 O 7.037540 5.642749 3.157891 3.158822 4.210343 19 O 5.567086 4.880154 4.335093 4.335677 4.656125 16 17 18 19 16 H 0.000000 17 S 3.872436 0.000000 18 O 4.208763 1.406024 0.000000 19 O 4.654941 1.404236 2.637772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441841 0.6031811 0.5940446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0930320266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326904053E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214388 -0.000004984 -0.000282126 2 6 0.000214590 0.000005156 -0.000282469 3 6 0.000099948 -0.000008055 -0.000105766 4 6 -0.000028652 0.000005198 0.000061305 5 6 -0.000028689 -0.000005166 0.000061337 6 6 0.000099769 0.000008111 -0.000105609 7 6 0.000324020 0.000008243 -0.000431977 8 6 0.000324867 -0.000008149 -0.000432969 9 1 0.000008963 -0.000000858 -0.000010313 10 1 -0.000013809 -0.000001203 0.000014348 11 1 -0.000013808 0.000001202 0.000014347 12 1 0.000008938 0.000000860 -0.000010296 13 1 0.000034900 0.000000697 -0.000044387 14 1 0.000034991 -0.000000684 -0.000044483 15 1 0.000027741 -0.000000658 -0.000038761 16 1 0.000027635 0.000000660 -0.000038637 17 16 -0.000558865 0.000004990 0.000960946 18 8 -0.000019590 -0.000002315 0.000145747 19 8 -0.000757338 -0.000003046 0.000569762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960946 RMS 0.000231528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005119842 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.28172 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836539 -0.744039 -0.880575 2 6 0 0.836747 0.744308 -0.880530 3 6 0 1.915350 1.416491 -0.135620 4 6 0 2.871490 0.728955 0.517595 5 6 0 2.871309 -0.729342 0.517518 6 6 0 1.914988 -1.416570 -0.135757 7 6 0 -0.096271 -1.470935 -1.518815 8 6 0 -0.095826 1.471502 -1.518778 9 1 0 1.901947 2.506654 -0.142219 10 1 0 3.668987 1.228750 1.065918 11 1 0 3.668687 -1.229396 1.065779 12 1 0 1.901309 -2.506730 -0.142467 13 1 0 -0.905794 -1.044290 -2.094831 14 1 0 -0.905426 1.045106 -2.094865 15 1 0 -0.104962 2.551709 -1.524376 16 1 0 -0.105710 -2.551142 -1.524476 17 16 0 -2.016288 0.000550 0.706359 18 8 0 -3.157594 -0.000678 -0.114805 19 8 0 -1.680030 -0.000739 2.069771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527188 1.473127 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487012 1.343825 2.441512 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441887 2.129692 13 H 2.144829 2.776700 4.225258 4.923113 4.603267 14 H 2.776686 2.144821 3.454467 4.603260 4.923103 15 H 3.487529 2.137300 2.701670 4.043680 4.877788 16 H 2.137302 3.487532 4.664302 4.877787 4.043678 17 S 3.348342 3.348314 4.262816 4.945360 4.945403 18 O 4.134258 4.134743 5.267216 6.105911 6.105609 19 O 3.948437 3.948866 4.449612 4.863953 4.863645 6 7 8 9 10 6 C 0.000000 7 C 2.441510 0.000000 8 C 3.781148 2.942438 0.000000 9 H 3.923251 4.659303 2.637716 0.000000 10 H 3.393856 5.305311 4.573117 2.493003 0.000000 11 H 2.134053 4.573115 5.305313 4.305658 2.458146 12 H 1.090266 2.637714 4.659304 5.013383 4.305658 13 H 3.454472 1.081271 2.705014 4.930041 6.007135 14 H 4.225245 2.705001 1.081269 3.718910 5.563230 15 H 4.664301 4.022658 1.080260 2.437226 4.764717 16 H 2.701669 1.080262 4.022660 5.614500 5.936840 17 S 4.262901 3.286812 3.286808 4.727918 5.827531 18 O 5.266525 3.674860 3.675987 5.646806 7.036179 19 O 4.448943 4.189000 4.189855 4.900049 5.579548 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563236 3.718909 0.000000 14 H 6.007124 4.930027 2.089397 0.000000 15 H 5.936841 5.614499 3.727998 1.798904 0.000000 16 H 4.764714 2.437221 1.798899 3.727987 5.102851 17 S 5.827597 4.728057 3.189287 3.189353 3.890727 18 O 7.035740 5.645668 3.174939 3.175936 4.221390 19 O 5.579101 4.898977 4.362609 4.363256 4.681210 16 17 18 19 16 H 0.000000 17 S 3.890766 0.000000 18 O 4.219720 1.406019 0.000000 19 O 4.679920 1.404267 2.637341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352374 0.6014985 0.5910787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8058138082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350708791E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206960 -0.000004932 -0.000270826 2 6 0.000207167 0.000005104 -0.000271179 3 6 0.000096821 -0.000007834 -0.000102435 4 6 -0.000025892 0.000005006 0.000055336 5 6 -0.000025937 -0.000004973 0.000055379 6 6 0.000096635 0.000007886 -0.000102268 7 6 0.000312805 0.000007923 -0.000413544 8 6 0.000313698 -0.000007838 -0.000414575 9 1 0.000008634 -0.000000831 -0.000009905 10 1 -0.000013109 -0.000001162 0.000013297 11 1 -0.000013109 0.000001163 0.000013300 12 1 0.000008608 0.000000834 -0.000009884 13 1 0.000033908 0.000000578 -0.000042503 14 1 0.000034007 -0.000000566 -0.000042607 15 1 0.000026739 -0.000000611 -0.000036975 16 1 0.000026631 0.000000613 -0.000036848 17 16 -0.000542248 0.000005329 0.000930238 18 8 -0.000012765 -0.000002464 0.000138177 19 8 -0.000739553 -0.000003224 0.000547823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930238 RMS 0.000223846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291993 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52600 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841958 -0.744027 -0.887629 2 6 0 0.842174 0.744299 -0.887593 3 6 0 1.917791 1.416483 -0.138361 4 6 0 2.871010 0.728957 0.519117 5 6 0 2.870828 -0.729344 0.519041 6 6 0 1.917424 -1.416561 -0.138494 7 6 0 -0.088205 -1.470866 -1.529734 8 6 0 -0.087736 1.471436 -1.529726 9 1 0 1.904618 2.506643 -0.145319 10 1 0 3.666168 1.228743 1.070825 11 1 0 3.665867 -1.229389 1.070685 12 1 0 1.903971 -2.506718 -0.145559 13 1 0 -0.895924 -1.043901 -2.108021 14 1 0 -0.895528 1.044721 -2.108091 15 1 0 -0.096735 2.551614 -1.535852 16 1 0 -0.097517 -2.551043 -1.535910 17 16 0 -2.021557 0.000605 0.715368 18 8 0 -3.158091 -0.000729 -0.112384 19 8 0 -1.694459 -0.000806 2.081041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527176 1.473136 0.000000 4 C 2.875007 2.468855 1.346699 0.000000 5 C 2.468855 2.875009 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343799 2.486946 3.781100 4.218289 3.674671 8 C 2.486945 1.343800 2.441527 3.674672 4.218291 9 H 3.499589 2.187605 1.090262 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470595 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499591 3.923232 3.441882 2.129686 13 H 2.144648 2.776345 4.224931 4.922872 4.603131 14 H 2.776330 2.144640 3.454390 4.603123 4.922862 15 H 3.487490 2.137330 2.701818 4.043822 4.877879 16 H 2.137332 3.487493 4.664319 4.877877 4.043820 17 S 3.365085 3.365044 4.272239 4.950377 4.950434 18 O 4.141726 4.142238 5.270080 6.105841 6.105525 19 O 3.974770 3.975233 4.470213 4.880130 4.879800 6 7 8 9 10 6 C 0.000000 7 C 2.441525 0.000000 8 C 3.781101 2.942302 0.000000 9 H 3.923231 4.659241 2.637748 0.000000 10 H 3.393846 5.305291 4.573135 2.493008 0.000000 11 H 2.134056 4.573133 5.305293 4.305648 2.458133 12 H 1.090263 2.637745 4.659241 5.013362 4.305647 13 H 3.454394 1.081260 2.704536 4.929666 6.006884 14 H 4.224917 2.704523 1.081259 3.718940 5.563132 15 H 4.664318 4.022493 1.080232 2.437421 4.764892 16 H 2.701816 1.080235 4.022496 5.614488 5.936933 17 S 4.272355 3.308106 3.308090 4.736651 5.829656 18 O 5.269356 3.687056 3.688252 5.649692 7.034351 19 O 4.469496 4.216495 4.217427 4.919079 5.591837 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563138 3.718938 0.000000 14 H 6.006872 4.929650 2.088622 0.000000 15 H 5.936935 5.614487 3.727440 1.798959 0.000000 16 H 4.764888 2.437416 1.798955 3.727429 5.102657 17 S 5.829745 4.736839 3.213965 3.214038 3.909038 18 O 7.033893 5.648501 3.191893 3.192961 4.232330 19 O 5.591361 4.917931 4.390211 4.390928 4.706324 16 17 18 19 16 H 0.000000 17 S 3.909104 0.000000 18 O 4.230560 1.406017 0.000000 19 O 4.704920 1.404300 2.636917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264749 0.5997903 0.5881213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5206286475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121339115972E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199847 -0.000004876 -0.000260113 2 6 0.000200055 0.000005040 -0.000260479 3 6 0.000093863 -0.000007630 -0.000099313 4 6 -0.000023458 0.000004851 0.000049908 5 6 -0.000023499 -0.000004814 0.000049949 6 6 0.000093660 0.000007680 -0.000099118 7 6 0.000301887 0.000007645 -0.000395922 8 6 0.000302834 -0.000007565 -0.000397006 9 1 0.000008338 -0.000000807 -0.000009541 10 1 -0.000012470 -0.000001127 0.000012329 11 1 -0.000012470 0.000001126 0.000012332 12 1 0.000008310 0.000000811 -0.000009520 13 1 0.000032919 0.000000480 -0.000040686 14 1 0.000033017 -0.000000470 -0.000040790 15 1 0.000025771 -0.000000571 -0.000035291 16 1 0.000025652 0.000000576 -0.000035156 17 16 -0.000525793 0.000005685 0.000900606 18 8 -0.000006224 -0.000002618 0.000131263 19 8 -0.000722238 -0.000003415 0.000526548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900606 RMS 0.000216445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491680 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.77028 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847382 -0.744014 -0.894644 2 6 0 0.847606 0.744289 -0.894617 3 6 0 1.920246 1.416475 -0.141115 4 6 0 2.870571 0.728958 0.520547 5 6 0 2.870387 -0.729345 0.520472 6 6 0 1.919873 -1.416551 -0.141242 7 6 0 -0.080147 -1.470799 -1.540562 8 6 0 -0.079653 1.471373 -1.540586 9 1 0 1.907294 2.506633 -0.148413 10 1 0 3.663409 1.228737 1.075582 11 1 0 3.663106 -1.229383 1.075441 12 1 0 1.906638 -2.506706 -0.148645 13 1 0 -0.886037 -1.043536 -2.121156 14 1 0 -0.885612 1.044359 -2.121264 15 1 0 -0.088526 2.551523 -1.547198 16 1 0 -0.089344 -2.550949 -1.547210 17 16 0 -2.026840 0.000666 0.724396 18 8 0 -3.158485 -0.000785 -0.110028 19 8 0 -1.709046 -0.000879 2.092301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438237 1.346697 7 C 1.343777 2.486882 3.781054 4.218275 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218277 9 H 3.499568 2.187605 1.090259 2.129680 3.441876 10 H 3.962769 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 H 2.144479 2.776010 4.224623 4.922646 4.603003 14 H 2.775995 2.144470 3.454316 4.602995 4.922635 15 H 3.487451 2.137359 2.701957 4.043955 4.877963 16 H 2.137361 3.487455 4.664333 4.877962 4.043953 17 S 3.381862 3.381807 4.281718 4.955462 4.955536 18 O 4.149094 4.149636 5.272864 6.105708 6.105377 19 O 4.001176 4.001677 4.490968 4.896526 4.896173 6 7 8 9 10 6 C 0.000000 7 C 2.441540 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923210 4.659180 2.637777 0.000000 10 H 3.393836 5.305272 4.573152 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637774 4.659181 5.013339 4.305636 13 H 3.454321 1.081251 2.704087 4.929312 6.006648 14 H 4.224608 2.704073 1.081249 3.718967 5.563040 15 H 4.664332 4.022336 1.080207 2.437604 4.765056 16 H 2.701955 1.080209 4.022339 5.614475 5.937020 17 S 4.281866 3.329393 3.329363 4.745427 5.831845 18 O 5.272105 3.699126 3.700398 5.652498 7.032469 19 O 4.490200 4.244016 4.245034 4.938252 5.604368 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563046 3.718965 0.000000 14 H 6.006636 4.929296 2.087895 0.000000 15 H 5.937022 5.614474 3.726916 1.799011 0.000000 16 H 4.765052 2.437599 1.799007 3.726905 5.102472 17 S 5.831959 4.745668 3.238666 3.238747 3.927350 18 O 7.031991 5.651248 3.208736 3.209883 4.243157 19 O 5.603860 4.937021 4.417884 4.418676 4.731469 16 17 18 19 16 H 0.000000 17 S 3.927445 0.000000 18 O 4.241279 1.406018 0.000000 19 O 4.729939 1.404336 2.636499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178958 0.5980576 0.5851735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2375498317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293316610E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192905 -0.000004807 -0.000249768 2 6 0.000193132 0.000004980 -0.000250164 3 6 0.000091045 -0.000007435 -0.000096378 4 6 -0.000021275 0.000004696 0.000044910 5 6 -0.000021323 -0.000004660 0.000044966 6 6 0.000090830 0.000007483 -0.000096170 7 6 0.000291156 0.000007403 -0.000378932 8 6 0.000292151 -0.000007335 -0.000380061 9 1 0.000008054 -0.000000786 -0.000009199 10 1 -0.000011881 -0.000001094 0.000011431 11 1 -0.000011880 0.000001095 0.000011433 12 1 0.000008025 0.000000789 -0.000009175 13 1 0.000031910 0.000000397 -0.000038904 14 1 0.000032017 -0.000000387 -0.000039013 15 1 0.000024821 -0.000000542 -0.000033685 16 1 0.000024701 0.000000542 -0.000033545 17 16 -0.000509380 0.000006056 0.000871735 18 8 0.000000167 -0.000002780 0.000124846 19 8 -0.000705174 -0.000003615 0.000505674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871735 RMS 0.000209234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717248 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01457 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852808 -0.744001 -0.901621 2 6 0 0.853041 0.744278 -0.901605 3 6 0 1.922714 1.416466 -0.143884 4 6 0 2.870171 0.728960 0.521889 5 6 0 2.869985 -0.729346 0.521815 6 6 0 1.922336 -1.416540 -0.144005 7 6 0 -0.072101 -1.470735 -1.551299 8 6 0 -0.071580 1.471313 -1.551357 9 1 0 1.909977 2.506622 -0.151507 10 1 0 3.660706 1.228730 1.080195 11 1 0 3.660402 -1.229376 1.080055 12 1 0 1.909311 -2.506693 -0.151730 13 1 0 -0.876144 -1.043191 -2.134226 14 1 0 -0.875687 1.044018 -2.134375 15 1 0 -0.080336 2.551436 -1.558419 16 1 0 -0.081195 -2.550858 -1.558380 17 16 0 -2.032133 0.000734 0.733441 18 8 0 -3.158771 -0.000847 -0.107737 19 8 0 -1.723795 -0.000960 2.103548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473154 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781009 4.218261 3.674687 8 C 2.486818 1.343756 2.441557 3.674689 4.218264 9 H 3.499547 2.187605 1.090257 2.129675 3.441869 10 H 3.962771 3.470621 2.134064 1.089230 2.184282 11 H 3.470621 3.962773 3.393828 2.184284 1.089229 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144319 2.775694 4.224332 4.922433 4.602883 14 H 2.775678 2.144310 3.454247 4.602875 4.922421 15 H 3.487413 2.137386 2.702088 4.044081 4.878043 16 H 2.137388 3.487416 4.664345 4.878041 4.044080 17 S 3.398668 3.398597 4.291248 4.960610 4.960702 18 O 4.156356 4.156930 5.275564 6.105505 6.105157 19 O 4.027659 4.028201 4.511881 4.913141 4.912763 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942048 0.000000 9 H 3.923189 4.659122 2.637805 0.000000 10 H 3.393826 5.305254 4.573169 2.493020 0.000000 11 H 2.134064 4.573167 5.305256 4.305626 2.458106 12 H 1.090258 2.637801 4.659122 5.013315 4.305626 13 H 3.454252 1.081242 2.703662 4.928977 6.006425 14 H 4.224317 2.703647 1.081240 3.718992 5.562953 15 H 4.664344 4.022186 1.080182 2.437777 4.765211 16 H 2.702086 1.080185 4.022189 5.614460 5.937102 17 S 4.291433 3.350669 3.350622 4.754244 5.834092 18 O 5.274765 3.711061 3.712416 5.655221 7.030527 19 O 4.511056 4.271561 4.272672 4.957574 5.617138 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562959 3.718991 0.000000 14 H 6.006412 4.928960 2.087208 0.000000 15 H 5.937105 5.614459 3.726420 1.799061 0.000000 16 H 4.765207 2.437771 1.799056 3.726408 5.102295 17 S 5.834232 4.754545 3.263373 3.263461 3.945658 18 O 7.030025 5.653906 3.225449 3.226682 4.253867 19 O 5.616594 4.956253 4.445614 4.446488 4.756646 16 17 18 19 16 H 0.000000 17 S 3.945786 0.000000 18 O 4.251870 1.406021 0.000000 19 O 4.754980 1.404374 2.636083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094996 0.5963011 0.5822362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9566514821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123214102783E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186082 -0.000004725 -0.000239704 2 6 0.000186321 0.000004896 -0.000240133 3 6 0.000088303 -0.000007250 -0.000093540 4 6 -0.000019280 0.000004562 0.000040260 5 6 -0.000019333 -0.000004523 0.000040323 6 6 0.000088070 0.000007298 -0.000093317 7 6 0.000280500 0.000007174 -0.000362381 8 6 0.000281545 -0.000007114 -0.000363553 9 1 0.000007785 -0.000000765 -0.000008881 10 1 -0.000011326 -0.000001065 0.000010582 11 1 -0.000011324 0.000001065 0.000010584 12 1 0.000007753 0.000000769 -0.000008854 13 1 0.000030880 0.000000327 -0.000037154 14 1 0.000030992 -0.000000320 -0.000037267 15 1 0.000023880 -0.000000516 -0.000032133 16 1 0.000023755 0.000000515 -0.000031987 17 16 -0.000492882 0.000006441 0.000843323 18 8 0.000006440 -0.000002946 0.000118727 19 8 -0.000688161 -0.000003825 0.000485104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843323 RMS 0.000202140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961854 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25885 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858236 -0.743987 -0.908562 2 6 0 0.858478 0.744268 -0.908557 3 6 0 1.925198 1.416458 -0.146670 4 6 0 2.869809 0.728961 0.523144 5 6 0 2.869620 -0.729347 0.523072 6 6 0 1.924812 -1.416530 -0.146784 7 6 0 -0.064071 -1.470672 -1.561942 8 6 0 -0.063521 1.471254 -1.562037 9 1 0 1.912671 2.506611 -0.154607 10 1 0 3.658058 1.228723 1.084670 11 1 0 3.657753 -1.229370 1.084529 12 1 0 1.911994 -2.506681 -0.154820 13 1 0 -0.866253 -1.042863 -2.147218 14 1 0 -0.865761 1.043693 -2.147412 15 1 0 -0.072169 2.551352 -1.569516 16 1 0 -0.073071 -2.550771 -1.569423 17 16 0 -2.037432 0.000808 0.742503 18 8 0 -3.158942 -0.000915 -0.105512 19 8 0 -1.738709 -0.001048 2.114780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218248 3.674696 8 C 2.486757 1.343737 2.441571 3.674698 4.218251 9 H 3.499524 2.187605 1.090254 2.129671 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962774 3.393818 2.184278 1.089224 12 H 2.187606 3.499526 3.923169 3.441863 2.129672 13 H 2.144169 2.775394 4.224056 4.922231 4.602770 14 H 2.775377 2.144159 3.454182 4.602761 4.922218 15 H 3.487374 2.137411 2.702212 4.044202 4.878118 16 H 2.137413 3.487378 4.664355 4.878116 4.044200 17 S 3.415499 3.415410 4.300829 4.965817 4.965928 18 O 4.163504 4.164113 5.278173 6.105224 6.104858 19 O 4.054218 4.054805 4.532957 4.929975 4.929569 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923167 4.659064 2.637832 0.000000 10 H 3.393816 5.305236 4.573186 2.493026 0.000000 11 H 2.134067 4.573183 5.305239 4.305615 2.458094 12 H 1.090256 2.637828 4.659065 5.013292 4.305615 13 H 3.454187 1.081234 2.703257 4.928659 6.006213 14 H 4.224039 2.703241 1.081231 3.719017 5.562871 15 H 4.664353 4.022040 1.080159 2.437942 4.765359 16 H 2.702210 1.080162 4.022043 5.614444 5.937180 17 S 4.301054 3.371925 3.371861 4.763105 5.836391 18 O 5.277331 3.722849 3.724295 5.657857 7.028515 19 O 4.532069 4.299127 4.300339 4.977052 5.630148 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562877 3.719015 0.000000 14 H 6.006200 4.928641 2.086556 0.000000 15 H 5.937182 5.614443 3.725948 1.799108 0.000000 16 H 4.765355 2.437935 1.799103 3.725936 5.102123 17 S 5.836562 4.763471 3.288069 3.288165 3.963959 18 O 7.027988 5.656472 3.242012 3.243338 4.264451 19 O 5.629564 4.975632 4.473386 4.474349 4.781855 16 17 18 19 16 H 0.000000 17 S 3.964123 0.000000 18 O 4.262323 1.406028 0.000000 19 O 4.780040 1.404415 2.635670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012859 0.5945218 0.5793104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6780038743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101952686E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179310 -0.000004649 -0.000229863 2 6 0.000179561 0.000004828 -0.000230302 3 6 0.000085579 -0.000007073 -0.000090719 4 6 -0.000017414 0.000004448 0.000035856 5 6 -0.000017465 -0.000004408 0.000035932 6 6 0.000085342 0.000007116 -0.000090473 7 6 0.000269818 0.000006962 -0.000346081 8 6 0.000270917 -0.000006915 -0.000347313 9 1 0.000007532 -0.000000748 -0.000008586 10 1 -0.000010793 -0.000001036 0.000009772 11 1 -0.000010794 0.000001037 0.000009776 12 1 0.000007499 0.000000749 -0.000008557 13 1 0.000029825 0.000000267 -0.000035428 14 1 0.000029944 -0.000000257 -0.000035545 15 1 0.000022953 -0.000000494 -0.000030638 16 1 0.000022816 0.000000494 -0.000030484 17 16 -0.000476290 0.000006859 0.000815206 18 8 0.000012715 -0.000003125 0.000112797 19 8 -0.000671057 -0.000004054 0.000464649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815206 RMS 0.000195109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242915 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.50313 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863664 -0.743973 -0.915465 2 6 0 0.863916 0.744256 -0.915472 3 6 0 1.927698 1.416449 -0.149476 4 6 0 2.869484 0.728962 0.524314 5 6 0 2.869293 -0.729347 0.524244 6 6 0 1.927304 -1.416519 -0.149583 7 6 0 -0.056062 -1.470611 -1.572489 8 6 0 -0.055480 1.471196 -1.572625 9 1 0 1.915376 2.506599 -0.157716 10 1 0 3.655465 1.228717 1.089006 11 1 0 3.655158 -1.229364 1.088866 12 1 0 1.914687 -2.506668 -0.157918 13 1 0 -0.856375 -1.042549 -2.160121 14 1 0 -0.855845 1.043383 -2.160364 15 1 0 -0.064028 2.551271 -1.580492 16 1 0 -0.064978 -2.550686 -1.580339 17 16 0 -2.042736 0.000891 0.751583 18 8 0 -3.158989 -0.000990 -0.103354 19 8 0 -1.753794 -0.001145 2.125998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468911 1.346697 0.000000 5 C 2.468911 2.875035 2.438225 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218236 3.674705 8 C 2.486697 1.343718 2.441586 3.674707 4.218239 9 H 3.499501 2.187605 1.090252 2.129667 3.441856 10 H 3.962772 3.470646 2.134072 1.089220 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499503 3.923147 3.441857 2.129668 13 H 2.144027 2.775108 4.223793 4.922039 4.602664 14 H 2.775090 2.144017 3.454121 4.602654 4.922026 15 H 3.487335 2.137436 2.702332 4.044317 4.878190 16 H 2.137438 3.487339 4.664362 4.878188 4.044315 17 S 3.432351 3.432243 4.310459 4.971080 4.971213 18 O 4.170526 4.171174 5.280685 6.104857 6.104471 19 O 4.080855 4.081491 4.554200 4.947034 4.946598 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780924 2.941807 0.000000 9 H 3.923145 4.659007 2.637859 0.000000 10 H 3.393806 5.305220 4.573203 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305604 2.458081 12 H 1.090253 2.637855 4.659008 5.013267 4.305604 13 H 3.454127 1.081226 2.702869 4.928355 6.006012 14 H 4.223775 2.702853 1.081224 3.719041 5.562793 15 H 4.664361 4.021897 1.080137 2.438099 4.765500 16 H 2.702329 1.080140 4.021900 5.614427 5.937254 17 S 4.310727 3.393155 3.393071 4.772007 5.838742 18 O 5.279795 3.734474 3.736021 5.660401 7.026427 19 O 4.553245 4.326711 4.328033 4.996694 5.643403 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562800 3.719039 0.000000 14 H 6.005998 4.928336 2.085932 0.000000 15 H 5.937256 5.614425 3.725497 1.799153 0.000000 16 H 4.765496 2.438092 1.799148 3.725483 5.101956 17 S 5.838945 4.772446 3.312739 3.312844 3.982248 18 O 7.025873 5.658939 3.258399 3.259827 4.274898 19 O 5.642777 4.995165 4.501189 4.502249 4.807099 16 17 18 19 16 H 0.000000 17 S 3.982453 0.000000 18 O 4.272626 1.406038 0.000000 19 O 4.805121 1.404459 2.635257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932546 0.5927202 0.5763970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4016792717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124957108551E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172512 -0.000004553 -0.000220070 2 6 0.000172775 0.000004732 -0.000220541 3 6 0.000082901 -0.000006894 -0.000087965 4 6 -0.000015638 0.000004334 0.000031687 5 6 -0.000015694 -0.000004292 0.000031769 6 6 0.000082644 0.000006938 -0.000087700 7 6 0.000259081 0.000006746 -0.000330006 8 6 0.000260243 -0.000006706 -0.000331294 9 1 0.000007279 -0.000000729 -0.000008293 10 1 -0.000010274 -0.000001008 0.000008993 11 1 -0.000010273 0.000001010 0.000008998 12 1 0.000007244 0.000000731 -0.000008262 13 1 0.000028738 0.000000214 -0.000033713 14 1 0.000028864 -0.000000207 -0.000033836 15 1 0.000022016 -0.000000475 -0.000029163 16 1 0.000021874 0.000000473 -0.000029002 17 16 -0.000459536 0.000007288 0.000787186 18 8 0.000019017 -0.000003309 0.000107002 19 8 -0.000653771 -0.000004293 0.000444211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787186 RMS 0.000188101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006552691 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74741 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869090 -0.743959 -0.922330 2 6 0 0.869353 0.744245 -0.922351 3 6 0 1.930214 1.416440 -0.152304 4 6 0 2.869197 0.728963 0.525397 5 6 0 2.869004 -0.729347 0.525329 6 6 0 1.929812 -1.416509 -0.152401 7 6 0 -0.048078 -1.470550 -1.582936 8 6 0 -0.047460 1.471139 -1.583117 9 1 0 1.918096 2.506588 -0.160840 10 1 0 3.652929 1.228711 1.093204 11 1 0 3.652620 -1.229358 1.093064 12 1 0 1.917394 -2.506655 -0.161028 13 1 0 -0.846519 -1.042249 -2.172924 14 1 0 -0.845946 1.043085 -2.173219 15 1 0 -0.055916 2.551191 -1.591346 16 1 0 -0.056918 -2.550603 -1.591127 17 16 0 -2.048041 0.000982 0.760682 18 8 0 -3.158902 -0.001072 -0.101269 19 8 0 -1.769057 -0.001252 2.137199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438218 1.346696 7 C 1.343701 2.486638 3.780880 4.218225 3.674715 8 C 2.486637 1.343701 2.441600 3.674717 4.218228 9 H 3.499477 2.187605 1.090249 2.129663 3.441850 10 H 3.962772 3.470657 2.134076 1.089214 2.184264 11 H 3.470658 3.962774 3.393799 2.184266 1.089214 12 H 2.187606 3.499479 3.923126 3.441850 2.129665 13 H 2.143892 2.774835 4.223541 4.921856 4.602563 14 H 2.774815 2.143881 3.454064 4.602552 4.921842 15 H 3.487296 2.137459 2.702446 4.044429 4.878258 16 H 2.137462 3.487300 4.664369 4.878256 4.044426 17 S 3.449220 3.449091 4.320136 4.976399 4.976555 18 O 4.177408 4.178099 5.283090 6.104395 6.103987 19 O 4.107572 4.108262 4.575618 4.964325 4.963855 6 7 8 9 10 6 C 0.000000 7 C 2.441597 0.000000 8 C 3.780881 2.941690 0.000000 9 H 3.923124 4.658951 2.637885 0.000000 10 H 3.393796 5.305204 4.573220 2.493038 0.000000 11 H 2.134075 4.573217 5.305207 4.305594 2.458069 12 H 1.090251 2.637881 4.658952 5.013243 4.305594 13 H 3.454069 1.081220 2.702496 4.928065 6.005820 14 H 4.223522 2.702479 1.081217 3.719065 5.562720 15 H 4.664367 4.021758 1.080116 2.438250 4.765637 16 H 2.702443 1.080120 4.021761 5.614409 5.937324 17 S 4.320453 3.414353 3.414246 4.780953 5.841142 18 O 5.282148 3.745921 3.747579 5.662845 7.024255 19 O 4.574588 4.354309 4.355753 5.016507 5.656913 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562727 3.719062 0.000000 14 H 6.005805 4.928044 2.085334 0.000000 15 H 5.937326 5.614407 3.725063 1.799196 0.000000 16 H 4.765632 2.438242 1.799191 3.725049 5.101794 17 S 5.841382 4.781471 3.337368 3.337482 4.000520 18 O 7.023670 5.661298 3.274586 3.276126 4.285195 19 O 5.656239 5.014859 4.529007 4.530174 4.832377 16 17 18 19 16 H 0.000000 17 S 4.000770 0.000000 18 O 4.282766 1.406050 0.000000 19 O 4.830220 1.404506 2.634845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854061 0.5908969 0.5734967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1277503378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779645829E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165667 -0.000004456 -0.000210338 2 6 0.000165945 0.000004641 -0.000210837 3 6 0.000080217 -0.000006716 -0.000085196 4 6 -0.000013908 0.000004223 0.000027679 5 6 -0.000013968 -0.000004178 0.000027774 6 6 0.000079944 0.000006758 -0.000084910 7 6 0.000248234 0.000006531 -0.000314035 8 6 0.000249462 -0.000006501 -0.000315386 9 1 0.000007031 -0.000000710 -0.000008007 10 1 -0.000009761 -0.000000980 0.000008240 11 1 -0.000009761 0.000000982 0.000008246 12 1 0.000006993 0.000000712 -0.000007973 13 1 0.000027620 0.000000166 -0.000032011 14 1 0.000027754 -0.000000160 -0.000032138 15 1 0.000021079 -0.000000457 -0.000027717 16 1 0.000020929 0.000000454 -0.000027548 17 16 -0.000442634 0.000007738 0.000759175 18 8 0.000025382 -0.000003501 0.000101278 19 8 -0.000636223 -0.000004546 0.000423703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759175 RMS 0.000181089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006904015 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.99170 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874511 -0.743945 -0.929155 2 6 0 0.874787 0.744234 -0.929191 3 6 0 1.932748 1.416431 -0.155155 4 6 0 2.868952 0.728964 0.526391 5 6 0 2.868756 -0.729347 0.526326 6 6 0 1.932337 -1.416498 -0.155242 7 6 0 -0.040125 -1.470490 -1.593279 8 6 0 -0.039468 1.471083 -1.593508 9 1 0 1.920832 2.506577 -0.163980 10 1 0 3.650452 1.228705 1.097261 11 1 0 3.650141 -1.229351 1.097122 12 1 0 1.920115 -2.506642 -0.164153 13 1 0 -0.836695 -1.041959 -2.185613 14 1 0 -0.836076 1.042799 -2.185966 15 1 0 -0.047838 2.551113 -1.602077 16 1 0 -0.048898 -2.550521 -1.601788 17 16 0 -2.053345 0.001083 0.769800 18 8 0 -3.158669 -0.001163 -0.099263 19 8 0 -1.784505 -0.001371 2.148384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468936 2.875044 2.438215 1.458311 0.000000 6 C 1.473181 2.527087 2.832929 2.438212 1.346697 7 C 1.343685 2.486580 3.780839 4.218213 3.674725 8 C 2.486579 1.343686 2.441615 3.674727 4.218217 9 H 3.499453 2.187604 1.090247 2.129660 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393789 2.184260 1.089209 12 H 2.187605 3.499455 3.923104 3.441844 2.129661 13 H 2.143765 2.774573 4.223300 4.921682 4.602467 14 H 2.774552 2.143753 3.454009 4.602456 4.921667 15 H 3.487257 2.137482 2.702556 4.044536 4.878324 16 H 2.137485 3.487261 4.664373 4.878321 4.044533 17 S 3.466101 3.465949 4.329860 4.981773 4.981956 18 O 4.184136 4.184873 5.285378 6.103830 6.103398 19 O 4.134372 4.135121 4.597219 4.981858 4.981351 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923102 4.658896 2.637911 0.000000 10 H 3.393786 5.305188 4.573237 2.493045 0.000000 11 H 2.134079 4.573234 5.305192 4.305583 2.458056 12 H 1.090249 2.637906 4.658897 5.013219 4.305583 13 H 3.454015 1.081214 2.702137 4.927785 6.005637 14 H 4.223280 2.702118 1.081211 3.719088 5.562650 15 H 4.664372 4.021620 1.080096 2.438395 4.765768 16 H 2.702553 1.080100 4.021624 5.614390 5.937391 17 S 4.330231 3.435510 3.435379 4.789941 5.843594 18 O 5.284378 3.757170 3.758948 5.665182 7.021993 19 O 4.596106 4.381919 4.383495 5.036502 5.670688 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 5.562658 3.719086 0.000000 14 H 6.005621 4.927763 2.084759 0.000000 15 H 5.937394 5.614388 3.724645 1.799237 0.000000 16 H 4.765763 2.438387 1.799232 3.724630 5.101635 17 S 5.843874 4.790547 3.361940 3.362063 4.018771 18 O 7.021373 5.663540 3.290543 3.292206 4.295327 19 O 5.669962 5.034722 4.556830 4.558113 4.857689 16 17 18 19 16 H 0.000000 17 S 4.019070 0.000000 18 O 4.292725 1.406065 0.000000 19 O 4.855336 1.404555 2.634435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777413 0.5890524 0.5706103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8562929466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569534289E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158755 -0.000004348 -0.000200612 2 6 0.000159046 0.000004538 -0.000201140 3 6 0.000077522 -0.000006533 -0.000082410 4 6 -0.000012196 0.000004114 0.000023820 5 6 -0.000012260 -0.000004065 0.000023924 6 6 0.000077230 0.000006574 -0.000082101 7 6 0.000237260 0.000006307 -0.000298137 8 6 0.000238559 -0.000006287 -0.000299556 9 1 0.000006785 -0.000000691 -0.000007726 10 1 -0.000009248 -0.000000953 0.000007506 11 1 -0.000009248 0.000000955 0.000007513 12 1 0.000006744 0.000000693 -0.000007688 13 1 0.000026472 0.000000124 -0.000030317 14 1 0.000026613 -0.000000118 -0.000030451 15 1 0.000020135 -0.000000440 -0.000026287 16 1 0.000019976 0.000000437 -0.000026109 17 16 -0.000425601 0.000008203 0.000731093 18 8 0.000031825 -0.000003699 0.000095604 19 8 -0.000618370 -0.000004811 0.000403077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731093 RMS 0.000174058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007301616 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23598 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879926 -0.743930 -0.935937 2 6 0 0.880215 0.744222 -0.935989 3 6 0 1.935301 1.416423 -0.158030 4 6 0 2.868750 0.728965 0.527294 5 6 0 2.868551 -0.729347 0.527232 6 6 0 1.934879 -1.416487 -0.158107 7 6 0 -0.032208 -1.470431 -1.603512 8 6 0 -0.031509 1.471028 -1.603794 9 1 0 1.923586 2.506566 -0.167139 10 1 0 3.648042 1.228699 1.101172 11 1 0 3.647728 -1.229345 1.101034 12 1 0 1.922852 -2.506629 -0.167295 13 1 0 -0.826914 -1.041681 -2.198177 14 1 0 -0.826245 1.042524 -2.198592 15 1 0 -0.039799 2.551037 -1.612684 16 1 0 -0.040922 -2.550442 -1.612315 17 16 0 -2.058647 0.001194 0.778940 18 8 0 -3.158278 -0.001263 -0.097343 19 8 0 -1.800148 -0.001501 2.159551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875045 2.468947 1.346698 0.000000 5 C 2.468948 2.875048 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438207 1.346697 7 C 1.343670 2.486522 3.780798 4.218202 3.674735 8 C 2.486521 1.343671 2.441630 3.674738 4.218207 9 H 3.499428 2.187604 1.090244 2.129657 3.441837 10 H 3.962769 3.470678 2.134084 1.089204 2.184251 11 H 3.470678 3.962772 3.393779 2.184253 1.089204 12 H 2.187605 3.499431 3.923082 3.441837 2.129659 13 H 2.143644 2.774321 4.223068 4.921515 4.602377 14 H 2.774299 2.143632 3.453958 4.602365 4.921500 15 H 3.487218 2.137504 2.702662 4.044639 4.878386 16 H 2.137507 3.487222 4.664377 4.878383 4.044636 17 S 3.482990 3.482812 4.339632 4.987206 4.987417 18 O 4.190690 4.191480 5.287538 6.103153 6.102694 19 O 4.161254 4.162069 4.619012 4.999645 4.999097 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923080 4.658841 2.637937 0.000000 10 H 3.393776 5.305172 4.573255 2.493051 0.000000 11 H 2.134083 4.573251 5.305177 4.305573 2.458044 12 H 1.090247 2.637932 4.658842 5.013195 4.305573 13 H 3.453965 1.081209 2.701789 4.927517 6.005461 14 H 4.223047 2.701769 1.081206 3.719112 5.562585 15 H 4.664376 4.021486 1.080077 2.438536 4.765895 16 H 2.702659 1.080082 4.021490 5.614370 5.937455 17 S 4.340061 3.456618 3.456461 4.798972 5.846101 18 O 5.286474 3.768198 3.770109 5.667400 7.019632 19 O 4.617808 4.409536 4.411258 5.056687 5.684745 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562593 3.719109 0.000000 14 H 6.005444 4.927493 2.084204 0.000000 15 H 5.937458 5.614368 3.724241 1.799277 0.000000 16 H 4.765889 2.438527 1.799272 3.724225 5.101479 17 S 5.846425 4.799674 3.386440 3.386573 4.036993 18 O 7.018975 5.665654 3.306240 3.308038 4.305276 19 O 5.683961 5.054761 4.584643 4.586054 4.883035 16 17 18 19 16 H 0.000000 17 S 4.037346 0.000000 18 O 4.302483 1.406082 0.000000 19 O 4.880466 1.404606 2.634025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702615 0.5871870 0.5677386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5873870205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326690348E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151761 -0.000004233 -0.000190871 2 6 0.000152067 0.000004431 -0.000191435 3 6 0.000074812 -0.000006342 -0.000079598 4 6 -0.000010477 0.000004000 0.000020083 5 6 -0.000010544 -0.000003947 0.000020200 6 6 0.000074499 0.000006383 -0.000079264 7 6 0.000226156 0.000006073 -0.000282294 8 6 0.000227531 -0.000006065 -0.000283785 9 1 0.000006539 -0.000000672 -0.000007443 10 1 -0.000008730 -0.000000924 0.000006790 11 1 -0.000008730 0.000000926 0.000006799 12 1 0.000006496 0.000000673 -0.000007403 13 1 0.000025293 0.000000085 -0.000028631 14 1 0.000025442 -0.000000080 -0.000028770 15 1 0.000019185 -0.000000424 -0.000024874 16 1 0.000019017 0.000000419 -0.000024686 17 16 -0.000408470 0.000008690 0.000702905 18 8 0.000038348 -0.000003904 0.000089977 19 8 -0.000600195 -0.000005091 0.000382302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702905 RMS 0.000167003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007753654 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.48026 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885330 -0.743915 -0.942673 2 6 0 0.885634 0.744210 -0.942744 3 6 0 1.937874 1.416414 -0.160932 4 6 0 2.868597 0.728965 0.528101 5 6 0 2.868394 -0.729346 0.528043 6 6 0 1.937441 -1.416477 -0.160996 7 6 0 -0.024335 -1.470373 -1.613628 8 6 0 -0.023588 1.470974 -1.613969 9 1 0 1.926359 2.506555 -0.170320 10 1 0 3.645704 1.228693 1.104930 11 1 0 3.645387 -1.229339 1.104794 12 1 0 1.925607 -2.506616 -0.170456 13 1 0 -0.817189 -1.041411 -2.210601 14 1 0 -0.816463 1.042257 -2.211086 15 1 0 -0.031803 2.550962 -1.623161 16 1 0 -0.032996 -2.550364 -1.622706 17 16 0 -2.063945 0.001317 0.788101 18 8 0 -3.157714 -0.001373 -0.095518 19 8 0 -1.815997 -0.001646 2.170699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875048 2.468959 1.346699 0.000000 5 C 2.468959 2.875051 2.438205 1.458311 0.000000 6 C 1.473193 2.527053 2.832891 2.438202 1.346698 7 C 1.343656 2.486465 3.780757 4.218192 3.674745 8 C 2.486464 1.343657 2.441644 3.674748 4.218197 9 H 3.499403 2.187603 1.090242 2.129654 3.441830 10 H 3.962767 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962770 3.393770 2.184247 1.089198 12 H 2.187604 3.499406 3.923061 3.441830 2.129656 13 H 2.143529 2.774079 4.222845 4.921355 4.602290 14 H 2.774055 2.143515 3.453910 4.602278 4.921339 15 H 3.487178 2.137525 2.702765 4.044740 4.878447 16 H 2.137528 3.487184 4.664380 4.878444 4.044736 17 S 3.499882 3.499676 4.349451 4.992699 4.992942 18 O 4.197051 4.197898 5.289557 6.102353 6.101865 19 O 4.188223 4.189109 4.641007 5.017703 5.017109 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780759 2.941347 0.000000 9 H 3.923058 4.658787 2.637963 0.000000 10 H 3.393766 5.305157 4.573272 2.493058 0.000000 11 H 2.134086 4.573267 5.305162 4.305563 2.458031 12 H 1.090244 2.637957 4.658789 5.013171 4.305563 13 H 3.453917 1.081204 2.701453 4.927257 6.005292 14 H 4.222823 2.701432 1.081201 3.719135 5.562522 15 H 4.664378 4.021354 1.080059 2.438672 4.766018 16 H 2.702762 1.080064 4.021358 5.614350 5.937516 17 S 4.349944 3.477669 3.477483 4.808047 5.848668 18 O 5.288422 3.778979 3.781037 5.669488 7.017167 19 O 4.639703 4.437155 4.439037 5.077073 5.699103 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562531 3.719132 0.000000 14 H 6.005274 4.927232 2.083669 0.000000 15 H 5.937520 5.614348 3.723851 1.799316 0.000000 16 H 4.766012 2.438662 1.799310 3.723834 5.101327 17 S 5.849042 4.808855 3.410850 3.410995 4.055179 18 O 7.016469 5.667628 3.321643 3.323590 4.315024 19 O 5.698254 5.074986 4.612431 4.613983 4.908414 16 17 18 19 16 H 0.000000 17 S 4.055592 0.000000 18 O 4.312020 1.406101 0.000000 19 O 4.905607 1.404658 2.633618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629687 0.5853011 0.5648824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3211193626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128051018859E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144690 -0.000004108 -0.000181120 2 6 0.000145014 0.000004314 -0.000181720 3 6 0.000072087 -0.000006143 -0.000076751 4 6 -0.000008733 0.000003883 0.000016459 5 6 -0.000008805 -0.000003825 0.000016589 6 6 0.000071752 0.000006183 -0.000076390 7 6 0.000214925 0.000005829 -0.000266499 8 6 0.000216383 -0.000005829 -0.000268068 9 1 0.000006293 -0.000000652 -0.000007161 10 1 -0.000008204 -0.000000893 0.000006093 11 1 -0.000008204 0.000000896 0.000006102 12 1 0.000006246 0.000000653 -0.000007117 13 1 0.000024086 0.000000050 -0.000026955 14 1 0.000024245 -0.000000045 -0.000027101 15 1 0.000018229 -0.000000408 -0.000023471 16 1 0.000018050 0.000000402 -0.000023273 17 16 -0.000391297 0.000009194 0.000674606 18 8 0.000044940 -0.000004116 0.000084413 19 8 -0.000581697 -0.000005386 0.000361365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674606 RMS 0.000159928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271311 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72454 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890720 -0.743900 -0.949359 2 6 0 0.891041 0.744198 -0.949450 3 6 0 1.940469 1.416406 -0.163861 4 6 0 2.868497 0.728966 0.528807 5 6 0 2.868291 -0.729345 0.528754 6 6 0 1.940023 -1.416466 -0.163910 7 6 0 -0.016512 -1.470315 -1.623619 8 6 0 -0.015713 1.470920 -1.624025 9 1 0 1.929154 2.506544 -0.173523 10 1 0 3.643447 1.228687 1.108527 11 1 0 3.643127 -1.229332 1.108394 12 1 0 1.928381 -2.506603 -0.173637 13 1 0 -0.807530 -1.041151 -2.222871 14 1 0 -0.806742 1.042000 -2.223432 15 1 0 -0.023856 2.550890 -1.633504 16 1 0 -0.025127 -2.550288 -1.632953 17 16 0 -2.069238 0.001454 0.797285 18 8 0 -3.156961 -0.001495 -0.093798 19 8 0 -1.832064 -0.001806 2.181826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875050 2.468969 1.346700 0.000000 5 C 2.468970 2.875053 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438196 1.346699 7 C 1.343643 2.486408 3.780717 4.218181 3.674756 8 C 2.486407 1.343644 2.441659 3.674759 4.218187 9 H 3.499378 2.187602 1.090239 2.129652 3.441823 10 H 3.962764 3.470697 2.134091 1.089194 2.184238 11 H 3.470697 3.962767 3.393760 2.184240 1.089193 12 H 2.187603 3.499381 3.923039 3.441824 2.129654 13 H 2.143419 2.773845 4.222630 4.921202 4.602208 14 H 2.773820 2.143405 3.453864 4.602195 4.921184 15 H 3.487139 2.137545 2.702865 4.044837 4.878505 16 H 2.137549 3.487145 4.664382 4.878501 4.044833 17 S 3.516770 3.516533 4.359317 4.998258 4.998537 18 O 4.203198 4.204108 5.291422 6.101423 6.100901 19 O 4.215278 4.216244 4.663216 5.036047 5.035404 6 7 8 9 10 6 C 0.000000 7 C 2.441655 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923036 4.658734 2.637988 0.000000 10 H 3.393756 5.305142 4.573289 2.493065 0.000000 11 H 2.134090 4.573284 5.305147 4.305553 2.458019 12 H 1.090242 2.637982 4.658735 5.013146 4.305553 13 H 3.453872 1.081201 2.701128 4.927008 6.005129 14 H 4.222606 2.701105 1.081198 3.719159 5.562462 15 H 4.664380 4.021224 1.080042 2.438803 4.766138 16 H 2.702861 1.080047 4.021229 5.614329 5.937575 17 S 4.359882 3.498652 3.498434 4.817165 5.851303 18 O 5.290209 3.789486 3.791707 5.671435 7.014591 19 O 4.661800 4.464769 4.466829 5.097670 5.713782 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562471 3.719155 0.000000 14 H 6.005111 4.926981 2.083152 0.000000 15 H 5.937580 5.614327 3.723474 1.799354 0.000000 16 H 4.766130 2.438792 1.799347 3.723455 5.101178 17 S 5.851730 4.818091 3.435153 3.435312 4.073321 18 O 7.013847 5.669448 3.336715 3.338826 4.324548 19 O 5.712862 5.095405 4.640180 4.641888 4.933824 16 17 18 19 16 H 0.000000 17 S 4.073799 0.000000 18 O 4.321311 1.406122 0.000000 19 O 4.930753 1.404713 2.633215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558654 0.5833949 0.5620423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0575817238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742459224E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137553 -0.000003972 -0.000171358 2 6 0.000137893 0.000004188 -0.000171995 3 6 0.000069348 -0.000005930 -0.000073874 4 6 -0.000006951 0.000003759 0.000012946 5 6 -0.000007030 -0.000003696 0.000013091 6 6 0.000068989 0.000005971 -0.000073484 7 6 0.000203588 0.000005572 -0.000250772 8 6 0.000205136 -0.000005583 -0.000252424 9 1 0.000006047 -0.000000630 -0.000006877 10 1 -0.000007667 -0.000000861 0.000005412 11 1 -0.000007668 0.000000865 0.000005423 12 1 0.000005997 0.000000631 -0.000006829 13 1 0.000022854 0.000000017 -0.000025290 14 1 0.000023023 -0.000000013 -0.000025443 15 1 0.000017268 -0.000000390 -0.000022083 16 1 0.000017079 0.000000384 -0.000021874 17 16 -0.000374141 0.000009720 0.000646215 18 8 0.000051581 -0.000004336 0.000078943 19 8 -0.000562899 -0.000005695 0.000340273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646215 RMS 0.000152842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865546 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96882 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896092 -0.743884 -0.955990 2 6 0 0.896432 0.744187 -0.956104 3 6 0 1.943088 1.416397 -0.166820 4 6 0 2.868458 0.728966 0.529407 5 6 0 2.868247 -0.729344 0.529359 6 6 0 1.942628 -1.416455 -0.166852 7 6 0 -0.008748 -1.470259 -1.633476 8 6 0 -0.007890 1.470868 -1.633954 9 1 0 1.931971 2.506533 -0.176750 10 1 0 3.641283 1.228681 1.111952 11 1 0 3.640959 -1.229326 1.111822 12 1 0 1.931175 -2.506590 -0.176839 13 1 0 -0.797952 -1.040900 -2.234971 14 1 0 -0.797094 1.041752 -2.235617 15 1 0 -0.015965 2.550819 -1.643706 16 1 0 -0.017323 -2.550213 -1.643049 17 16 0 -2.074525 0.001606 0.806493 18 8 0 -3.156002 -0.001630 -0.092193 19 8 0 -1.848361 -0.001984 2.192931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473202 0.000000 4 C 2.875051 2.468980 1.346701 0.000000 5 C 2.468980 2.875055 2.438194 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438190 1.346700 7 C 1.343630 2.486353 3.780678 4.218171 3.674766 8 C 2.486352 1.343632 2.441673 3.674769 4.218177 9 H 3.499353 2.187600 1.090237 2.129650 3.441817 10 H 3.962760 3.470705 2.134095 1.089188 2.184230 11 H 3.470705 3.962764 3.393751 2.184233 1.089188 12 H 2.187602 3.499356 3.923018 3.441817 2.129652 13 H 2.143314 2.773621 4.222423 4.921054 4.602130 14 H 2.773594 2.143299 3.453821 4.602116 4.921036 15 H 3.487101 2.137566 2.702961 4.044931 4.878561 16 H 2.137569 3.487107 4.664383 4.878557 4.044927 17 S 3.533648 3.533378 4.369232 5.003890 5.004207 18 O 4.209104 4.210085 5.293118 6.100351 6.099793 19 O 4.242422 4.243476 4.685651 5.054700 5.054001 6 7 8 9 10 6 C 0.000000 7 C 2.441669 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923015 4.658681 2.638012 0.000000 10 H 3.393746 5.305127 4.573305 2.493072 0.000000 11 H 2.134094 4.573300 5.305133 4.305543 2.458007 12 H 1.090240 2.638005 4.658683 5.013122 4.305543 13 H 3.453829 1.081198 2.700814 4.926766 6.004973 14 H 4.222398 2.700789 1.081194 3.719182 5.562405 15 H 4.664381 4.021097 1.080025 2.438929 4.766253 16 H 2.702956 1.080031 4.021103 5.614308 5.937632 17 S 4.369876 3.519556 3.519303 4.826327 5.854014 18 O 5.291818 3.799689 3.802090 5.673227 7.011898 19 O 4.684112 4.492371 4.494628 5.118492 5.728809 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562415 3.719178 0.000000 14 H 6.004953 4.926738 2.082652 0.000000 15 H 5.937637 5.614306 3.723109 1.799390 0.000000 16 H 4.766245 2.438918 1.799383 3.723089 5.101032 17 S 5.854501 4.827383 3.459329 3.459503 4.091409 18 O 7.011104 5.671099 3.351415 3.353708 4.333824 19 O 5.727810 5.116029 4.667871 4.669752 4.959261 16 17 18 19 16 H 0.000000 17 S 4.091958 0.000000 18 O 4.330328 1.406144 0.000000 19 O 4.955897 1.404768 2.632815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489548 0.5814685 0.5592191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968760524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129401006160E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130363 -0.000003826 -0.000161605 2 6 0.000130723 0.000004055 -0.000162284 3 6 0.000066603 -0.000005705 -0.000070964 4 6 -0.000005125 0.000003628 0.000009542 5 6 -0.000005208 -0.000003559 0.000009702 6 6 0.000066218 0.000005746 -0.000070544 7 6 0.000192172 0.000005302 -0.000235134 8 6 0.000193818 -0.000005323 -0.000236877 9 1 0.000005801 -0.000000607 -0.000006591 10 1 -0.000007117 -0.000000827 0.000004750 11 1 -0.000007120 0.000000832 0.000004763 12 1 0.000005747 0.000000608 -0.000006539 13 1 0.000021601 -0.000000012 -0.000023640 14 1 0.000021781 0.000000016 -0.000023802 15 1 0.000016305 -0.000000374 -0.000020709 16 1 0.000016104 0.000000365 -0.000020489 17 16 -0.000357072 0.000010266 0.000617767 18 8 0.000058244 -0.000004564 0.000073615 19 8 -0.000543838 -0.000006022 0.000319037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617767 RMS 0.000145763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009552561 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.21310 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901443 -0.743869 -0.962560 2 6 0 0.901804 0.744175 -0.962700 3 6 0 1.945734 1.416389 -0.169808 4 6 0 2.868487 0.728967 0.529893 5 6 0 2.868271 -0.729343 0.529850 6 6 0 1.945257 -1.416444 -0.169822 7 6 0 -0.001051 -1.470203 -1.643188 8 6 0 -0.000128 1.470817 -1.643747 9 1 0 1.934814 2.506522 -0.180004 10 1 0 3.639223 1.228675 1.115194 11 1 0 3.638895 -1.229319 1.115069 12 1 0 1.933992 -2.506576 -0.180064 13 1 0 -0.788469 -1.040657 -2.246882 14 1 0 -0.787534 1.041512 -2.247622 15 1 0 -0.008138 2.550750 -1.653759 16 1 0 -0.009593 -2.550141 -1.652983 17 16 0 -2.079804 0.001775 0.815726 18 8 0 -3.154820 -0.001780 -0.090715 19 8 0 -1.864905 -0.002183 2.204011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875052 2.468989 1.346702 0.000000 5 C 2.468990 2.875057 2.438189 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438185 1.346701 7 C 1.343619 2.486299 3.780640 4.218161 3.674776 8 C 2.486298 1.343620 2.441687 3.674780 4.218168 9 H 3.499327 2.187599 1.090235 2.129648 3.441810 10 H 3.962756 3.470713 2.134098 1.089183 2.184223 11 H 3.470713 3.962760 3.393741 2.184226 1.089182 12 H 2.187600 3.499331 3.922997 3.441811 2.129651 13 H 2.143215 2.773404 4.222224 4.920913 4.602055 14 H 2.773376 2.143198 3.453780 4.602040 4.920894 15 H 3.487063 2.137585 2.703053 4.045022 4.878615 16 H 2.137589 3.487069 4.664383 4.878611 4.045017 17 S 3.550510 3.550203 4.379197 5.009601 5.009961 18 O 4.214745 4.215804 5.294630 6.099129 6.098530 19 O 4.269654 4.270806 4.708325 5.073683 5.072921 6 7 8 9 10 6 C 0.000000 7 C 2.441682 0.000000 8 C 3.780642 2.941021 0.000000 9 H 3.922993 4.658629 2.638035 0.000000 10 H 3.393736 5.305112 4.573321 2.493079 0.000000 11 H 2.134097 4.573315 5.305119 4.305533 2.457994 12 H 1.090238 2.638028 4.658631 5.013098 4.305532 13 H 3.453788 1.081196 2.700510 4.926534 6.004822 14 H 4.222197 2.700484 1.081192 3.719204 5.562351 15 H 4.664381 4.020974 1.080009 2.439051 4.766364 16 H 2.703049 1.080016 4.020980 5.614287 5.937686 17 S 4.379928 3.540366 3.540077 4.835535 5.856812 18 O 5.293233 3.809553 3.812155 5.674850 7.009084 19 O 4.706649 4.519953 4.522428 5.139552 5.744211 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562361 3.719201 0.000000 14 H 6.004801 4.926503 2.082169 0.000000 15 H 5.937691 5.614285 3.722756 1.799425 0.000000 16 H 4.766355 2.439039 1.799419 3.722735 5.100891 17 S 5.857365 4.836733 3.483358 3.483549 4.109432 18 O 7.008233 5.672564 3.365700 3.368196 4.342825 19 O 5.743124 5.136868 4.695486 4.697559 4.984721 16 17 18 19 16 H 0.000000 17 S 4.110058 0.000000 18 O 4.339041 1.406167 0.000000 19 O 4.981031 1.404824 2.632422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422409 0.5795219 0.5564137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391149233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026736145E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123152 -0.000003667 -0.000151884 2 6 0.000123532 0.000003911 -0.000152608 3 6 0.000063858 -0.000005463 -0.000068033 4 6 -0.000003246 0.000003482 0.000006254 5 6 -0.000003336 -0.000003407 0.000006432 6 6 0.000063442 0.000005505 -0.000067579 7 6 0.000180709 0.000005019 -0.000219624 8 6 0.000182460 -0.000005051 -0.000221465 9 1 0.000005556 -0.000000582 -0.000006304 10 1 -0.000006557 -0.000000790 0.000004110 11 1 -0.000006559 0.000000795 0.000004123 12 1 0.000005497 0.000000582 -0.000006247 13 1 0.000020330 -0.000000039 -0.000022009 14 1 0.000020522 0.000000043 -0.000022179 15 1 0.000015342 -0.000000355 -0.000019351 16 1 0.000015127 0.000000346 -0.000019118 17 16 -0.000340168 0.000010834 0.000589320 18 8 0.000064900 -0.000004799 0.000068482 19 8 -0.000524561 -0.000006365 0.000297679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589320 RMS 0.000138711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010350060 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45738 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906766 -0.743853 -0.969064 2 6 0 0.907151 0.744163 -0.969232 3 6 0 1.948407 1.416381 -0.172828 4 6 0 2.868594 0.728967 0.530257 5 6 0 2.868371 -0.729342 0.530221 6 6 0 1.947912 -1.416433 -0.172820 7 6 0 0.006567 -1.470150 -1.652742 8 6 0 0.007563 1.470768 -1.653391 9 1 0 1.937685 2.506511 -0.183284 10 1 0 3.637282 1.228669 1.118239 11 1 0 3.636949 -1.229312 1.118119 12 1 0 1.936832 -2.506563 -0.183311 13 1 0 -0.779099 -1.040422 -2.258586 14 1 0 -0.778077 1.041281 -2.259430 15 1 0 -0.000382 2.550684 -1.663652 16 1 0 -0.001947 -2.550070 -1.662744 17 16 0 -2.085076 0.001964 0.824984 18 8 0 -3.153394 -0.001947 -0.089377 19 8 0 -1.881710 -0.002405 2.215061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875053 2.468999 1.346703 0.000000 5 C 2.469000 2.875058 2.438184 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438179 1.346702 7 C 1.343608 2.486246 3.780603 4.218151 3.674786 8 C 2.486245 1.343609 2.441701 3.674790 4.218159 9 H 3.499301 2.187597 1.090233 2.129647 3.441804 10 H 3.962751 3.470720 2.134101 1.089177 2.184215 11 H 3.470720 3.962756 3.393731 2.184218 1.089177 12 H 2.187599 3.499305 3.922976 3.441804 2.129650 13 H 2.143119 2.773196 4.222033 4.920777 4.601983 14 H 2.773165 2.143102 3.453741 4.601967 4.920757 15 H 3.487025 2.137604 2.703143 4.045110 4.878667 16 H 2.137609 3.487032 4.664383 4.878662 4.045105 17 S 3.567347 3.567000 4.389213 5.015400 5.015808 18 O 4.220091 4.221237 5.295941 6.097746 6.097102 19 O 4.296975 4.298236 4.731255 5.093021 5.092190 6 7 8 9 10 6 C 0.000000 7 C 2.441696 0.000000 8 C 3.780605 2.940918 0.000000 9 H 3.922972 4.658579 2.638057 0.000000 10 H 3.393726 5.305098 4.573337 2.493086 0.000000 11 H 2.134100 4.573330 5.305105 4.305523 2.457981 12 H 1.090236 2.638050 4.658581 5.013074 4.305522 13 H 3.453750 1.081194 2.700217 4.926309 6.004677 14 H 4.222004 2.700189 1.081191 3.719226 5.562299 15 H 4.664381 4.020854 1.079994 2.439169 4.766472 16 H 2.703138 1.080001 4.020860 5.614266 5.937738 17 S 4.390040 3.561069 3.560739 4.844787 5.859709 18 O 5.294436 3.819042 3.821868 5.676289 7.006142 19 O 4.729425 4.547502 4.550221 5.160862 5.760021 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562310 3.719222 0.000000 14 H 6.004655 4.926277 2.081704 0.000000 15 H 5.937744 5.614263 3.722417 1.799460 0.000000 16 H 4.766462 2.439155 1.799453 3.722394 5.100754 17 S 5.860336 4.846144 3.507213 3.507425 4.127376 18 O 7.005228 5.673828 3.379523 3.382245 4.351522 19 O 5.758835 5.157932 4.723002 4.725289 5.010197 16 17 18 19 16 H 0.000000 17 S 4.128086 0.000000 18 O 4.347417 1.406191 0.000000 19 O 5.006144 1.404881 2.632036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357288 0.5775551 0.5536268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844246409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619824429E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.20D-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 0.000115941 -0.000003497 -0.000142212 2 6 0.000116345 0.000003755 -0.000142989 3 6 0.000061124 -0.000005203 -0.000065096 4 6 -0.000001314 0.000003327 0.000003089 5 6 -0.000001411 -0.000003244 0.000003284 6 6 0.000060673 0.000005247 -0.000064605 7 6 0.000169237 0.000004725 -0.000204284 8 6 0.000171104 -0.000004765 -0.000206230 9 1 0.000005311 -0.000000555 -0.000006014 10 1 -0.000005985 -0.000000750 0.000003495 11 1 -0.000005987 0.000000757 0.000003509 12 1 0.000005248 0.000000556 -0.000005954 13 1 0.000019046 -0.000000061 -0.000020402 14 1 0.000019249 0.000000064 -0.000020579 15 1 0.000014384 -0.000000336 -0.000018016 16 1 0.000014153 0.000000326 -0.000017767 17 16 -0.000323518 0.000011428 0.000560952 18 8 0.000071516 -0.000005043 0.000063599 19 8 -0.000505118 -0.000006729 0.000276221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560952 RMS 0.000131710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011282460 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.70166 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912057 -0.743837 -0.975492 2 6 0 0.912469 0.744152 -0.975692 3 6 0 1.951113 1.416374 -0.175880 4 6 0 2.868788 0.728968 0.530490 5 6 0 2.868558 -0.729340 0.530462 6 6 0 1.950597 -1.416422 -0.175849 7 6 0 0.014095 -1.470097 -1.662125 8 6 0 0.015174 1.470721 -1.662874 9 1 0 1.940586 2.506501 -0.186593 10 1 0 3.635477 1.228663 1.121072 11 1 0 3.635138 -1.229305 1.120957 12 1 0 1.939699 -2.506549 -0.186582 13 1 0 -0.769859 -1.040196 -2.270058 14 1 0 -0.768740 1.041059 -2.271019 15 1 0 0.007291 2.550620 -1.673375 16 1 0 0.005604 -2.550002 -1.672317 17 16 0 -2.090338 0.002175 0.834267 18 8 0 -3.151703 -0.002132 -0.088192 19 8 0 -1.898794 -0.002653 2.226078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875054 2.469008 1.346704 0.000000 5 C 2.469009 2.875060 2.438178 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438173 1.346704 7 C 1.343598 2.486195 3.780566 4.218142 3.674795 8 C 2.486194 1.343599 2.441714 3.674800 4.218151 9 H 3.499276 2.187596 1.090230 2.129645 3.441797 10 H 3.962746 3.470727 2.134104 1.089172 2.184207 11 H 3.470727 3.962751 3.393721 2.184211 1.089171 12 H 2.187597 3.499280 3.922954 3.441798 2.129649 13 H 2.143028 2.772996 4.221849 4.920646 4.601915 14 H 2.772963 2.143009 3.453704 4.601898 4.920625 15 H 3.486988 2.137623 2.703230 4.045195 4.878718 16 H 2.137628 3.486996 4.664383 4.878712 4.045189 17 S 3.584151 3.583759 4.399282 5.021298 5.021759 18 O 4.225113 4.226357 5.297035 6.096194 6.095499 19 O 4.324384 4.325766 4.754454 5.112742 5.111833 6 7 8 9 10 6 C 0.000000 7 C 2.441708 0.000000 8 C 3.780569 2.940818 0.000000 9 H 3.922950 4.658529 2.638078 0.000000 10 H 3.393715 5.305083 4.573352 2.493093 0.000000 11 H 2.134103 4.573344 5.305091 4.305513 2.457969 12 H 1.090234 2.638070 4.658531 5.013050 4.305512 13 H 3.453713 1.081194 2.699935 4.926093 6.004537 14 H 4.221818 2.699905 1.081190 3.719247 5.562248 15 H 4.664380 4.020738 1.079979 2.439282 4.766575 16 H 2.703224 1.079986 4.020745 5.614245 5.937787 17 S 4.400216 3.581646 3.581273 4.854086 5.862721 18 O 5.295410 3.828115 3.831191 5.677528 7.003070 19 O 4.752453 4.575003 4.577996 5.182439 5.776274 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 H 5.562260 3.719243 0.000000 14 H 6.004514 4.926058 2.081255 0.000000 15 H 5.937794 5.614242 3.722089 1.799494 0.000000 16 H 4.766564 2.439267 1.799486 3.722065 5.100622 17 S 5.863430 4.855618 3.530869 3.531105 4.145224 18 O 7.002085 5.674871 3.392831 3.395806 4.359884 19 O 5.774978 5.179233 4.750393 4.752919 5.035683 16 17 18 19 16 H 0.000000 17 S 4.146027 0.000000 18 O 4.355420 1.406216 0.000000 19 O 5.031223 1.404938 2.631658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294242 0.5755681 0.5508593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0329459824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180557812E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108772 -0.000003308 -0.000132634 2 6 0.000109200 0.000003587 -0.000133465 3 6 0.000058406 -0.000004924 -0.000062153 4 6 0.000000669 0.000003150 0.000000055 5 6 0.000000565 -0.000003058 0.000000269 6 6 0.000057920 0.000004969 -0.000061623 7 6 0.000157797 0.000004411 -0.000189154 8 6 0.000159787 -0.000004462 -0.000191215 9 1 0.000005070 -0.000000529 -0.000005728 10 1 -0.000005400 -0.000000707 0.000002902 11 1 -0.000005404 0.000000715 0.000002920 12 1 0.000005002 0.000000529 -0.000005662 13 1 0.000017754 -0.000000077 -0.000018827 14 1 0.000017971 0.000000080 -0.000019015 15 1 0.000013428 -0.000000317 -0.000016698 16 1 0.000013182 0.000000305 -0.000016435 17 16 -0.000307208 0.000012049 0.000532743 18 8 0.000078063 -0.000005298 0.000059039 19 8 -0.000485574 -0.000007114 0.000254683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532743 RMS 0.000124786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012378328 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94594 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917311 -0.743821 -0.981838 2 6 0 0.917752 0.744141 -0.982074 3 6 0 1.953855 1.416366 -0.178968 4 6 0 2.869082 0.728969 0.530582 5 6 0 2.868844 -0.729338 0.530563 6 6 0 1.953314 -1.416411 -0.178908 7 6 0 0.021519 -1.470046 -1.671318 8 6 0 0.022691 1.470676 -1.672180 9 1 0 1.943521 2.506490 -0.189931 10 1 0 3.633827 1.228658 1.123674 11 1 0 3.633479 -1.229298 1.123567 12 1 0 1.942595 -2.506536 -0.189876 13 1 0 -0.760770 -1.039978 -2.281275 14 1 0 -0.759541 1.040845 -2.282368 15 1 0 0.014871 2.550558 -1.682913 16 1 0 0.013045 -2.549936 -1.681687 17 16 0 -2.095591 0.002411 0.843573 18 8 0 -3.149726 -0.002338 -0.087174 19 8 0 -1.916175 -0.002933 2.237055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875054 2.469017 1.346706 0.000000 5 C 2.469018 2.875060 2.438173 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438167 1.346705 7 C 1.343588 2.486145 3.780530 4.218133 3.674805 8 C 2.486144 1.343590 2.441726 3.674810 4.218142 9 H 3.499250 2.187593 1.090228 2.129644 3.441790 10 H 3.962741 3.470733 2.134107 1.089166 2.184199 11 H 3.470733 3.962746 3.393711 2.184203 1.089165 12 H 2.187595 3.499254 3.922933 3.441791 2.129648 13 H 2.142941 2.772804 4.221671 4.920521 4.601850 14 H 2.772768 2.142921 3.453668 4.601832 4.920498 15 H 3.486953 2.137642 2.703313 4.045277 4.878766 16 H 2.137647 3.486961 4.664382 4.878759 4.045271 17 S 3.600911 3.600471 4.409407 5.027308 5.027827 18 O 4.229776 4.231130 5.297895 6.094463 6.093711 19 O 4.351877 4.353396 4.777940 5.132876 5.131880 6 7 8 9 10 6 C 0.000000 7 C 2.441720 0.000000 8 C 3.780534 2.940722 0.000000 9 H 3.922929 4.658480 2.638098 0.000000 10 H 3.393704 5.305068 4.573365 2.493100 0.000000 11 H 2.134106 4.573357 5.305078 4.305502 2.457956 12 H 1.090233 2.638089 4.658483 5.013026 4.305502 13 H 3.453679 1.081194 2.699665 4.925885 6.004403 14 H 4.221638 2.699632 1.081190 3.719267 5.562200 15 H 4.664379 4.020627 1.079964 2.439390 4.766675 16 H 2.703307 1.079972 4.020634 5.614224 5.937834 17 S 4.410459 3.602077 3.601658 4.863432 5.865864 18 O 5.296134 3.836727 3.840085 5.678551 6.999864 19 O 4.775745 4.602441 4.605741 5.204298 5.793009 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562213 3.719263 0.000000 14 H 6.004379 4.925847 2.080824 0.000000 15 H 5.937842 5.614221 3.721775 1.799526 0.000000 16 H 4.766663 2.439374 1.799518 3.721748 5.100495 17 S 5.866664 4.865159 3.554292 3.554558 4.162960 18 O 6.998800 5.675675 3.405567 3.408825 4.367876 19 O 5.791588 5.200782 4.777628 4.780424 5.061166 16 17 18 19 16 H 0.000000 17 S 4.163863 0.000000 18 O 4.363008 1.406241 0.000000 19 O 5.056249 1.404995 2.631291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233342 0.5735607 0.5481121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7848401988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709342261E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101651 -0.000003103 -0.000123179 2 6 0.000102102 0.000003402 -0.000124070 3 6 0.000055746 -0.000004625 -0.000059216 4 6 0.000002688 0.000002978 -0.000002841 5 6 0.000002575 -0.000002877 -0.000002605 6 6 0.000055218 0.000004673 -0.000058643 7 6 0.000146435 0.000004095 -0.000174290 8 6 0.000148564 -0.000004156 -0.000176476 9 1 0.000004833 -0.000000496 -0.000005440 10 1 -0.000004804 -0.000000663 0.000002337 11 1 -0.000004809 0.000000671 0.000002356 12 1 0.000004759 0.000000496 -0.000005370 13 1 0.000016458 -0.000000095 -0.000017281 14 1 0.000016690 0.000000097 -0.000017480 15 1 0.000012486 -0.000000296 -0.000015411 16 1 0.000012224 0.000000283 -0.000015132 17 16 -0.000291319 0.000012705 0.000504741 18 8 0.000084492 -0.000005564 0.000054863 19 8 -0.000465989 -0.000007525 0.000233136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504741 RMS 0.000117967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013663716 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19022 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922519 -0.743805 -0.988090 2 6 0 0.922996 0.744131 -0.988368 3 6 0 1.956636 1.416359 -0.182091 4 6 0 2.869489 0.728969 0.530521 5 6 0 2.869242 -0.729336 0.530512 6 6 0 1.956067 -1.416399 -0.181999 7 6 0 0.028825 -1.469997 -1.680303 8 6 0 0.030104 1.470633 -1.681294 9 1 0 1.946494 2.506480 -0.193301 10 1 0 3.632352 1.228652 1.126026 11 1 0 3.631996 -1.229291 1.125928 12 1 0 1.945523 -2.506521 -0.193195 13 1 0 -0.751855 -1.039769 -2.292206 14 1 0 -0.750502 1.040639 -2.293448 15 1 0 0.022346 2.550500 -1.692250 16 1 0 0.020362 -2.549872 -1.690833 17 16 0 -2.100833 0.002676 0.852901 18 8 0 -3.147440 -0.002570 -0.086338 19 8 0 -1.933872 -0.003247 2.247985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526923 1.473223 0.000000 4 C 2.875054 2.469026 1.346707 0.000000 5 C 2.469027 2.875061 2.438167 1.458305 0.000000 6 C 1.473223 2.526926 2.832758 2.438161 1.346706 7 C 1.343578 2.486097 3.780496 4.218123 3.674813 8 C 2.486096 1.343580 2.441738 3.674819 4.218134 9 H 3.499224 2.187591 1.090226 2.129643 3.441783 10 H 3.962735 3.470739 2.134110 1.089160 2.184191 11 H 3.470739 3.962741 3.393701 2.184195 1.089159 12 H 2.187593 3.499229 3.922912 3.441784 2.129648 13 H 2.142858 2.772619 4.221501 4.920401 4.601788 14 H 2.772580 2.142836 3.453634 4.601768 4.920377 15 H 3.486918 2.137660 2.703393 4.045356 4.878812 16 H 2.137666 3.486927 4.664381 4.878805 4.045349 17 S 3.617616 3.617122 4.419589 5.033441 5.034027 18 O 4.234047 4.235524 5.298502 6.092544 6.091728 19 O 4.379450 4.381124 4.801730 5.153455 5.152361 6 7 8 9 10 6 C 0.000000 7 C 2.441731 0.000000 8 C 3.780500 2.940631 0.000000 9 H 3.922907 4.658433 2.638115 0.000000 10 H 3.393693 5.305054 4.573378 2.493107 0.000000 11 H 2.134108 4.573369 5.305064 4.305492 2.457943 12 H 1.090231 2.638106 4.658436 5.013002 4.305492 13 H 3.453645 1.081195 2.699406 4.925684 6.004274 14 H 4.221466 2.699369 1.081190 3.719287 5.562154 15 H 4.664378 4.020520 1.079950 2.439494 4.766770 16 H 2.703386 1.079959 4.020528 5.614204 5.937879 17 S 4.420773 3.622339 3.621869 4.872826 5.869159 18 O 5.296589 3.844831 3.848505 5.679342 6.996521 19 O 4.799318 4.629793 4.633439 5.226456 5.810268 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 5.562167 3.719282 0.000000 14 H 6.004248 4.925643 2.080409 0.000000 15 H 5.937888 5.614200 3.721473 1.799559 0.000000 16 H 4.766757 2.439476 1.799550 3.721444 5.100372 17 S 5.870061 4.874771 3.577448 3.577748 4.180561 18 O 6.995368 5.676219 3.417669 3.421247 4.375461 19 O 5.808707 5.222590 4.804673 4.807773 5.086636 16 17 18 19 16 H 0.000000 17 S 4.181573 0.000000 18 O 4.370140 1.406266 0.000000 19 O 5.081202 1.405052 2.630934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174673 0.5715326 0.5453864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5402873087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000372 0.000000 -0.000458 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206705877E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094631 -0.000002881 -0.000113877 2 6 0.000095112 0.000003203 -0.000114831 3 6 0.000053124 -0.000004306 -0.000056302 4 6 0.000004754 0.000002787 -0.000005590 5 6 0.000004630 -0.000002674 -0.000005331 6 6 0.000052555 0.000004356 -0.000055682 7 6 0.000135193 0.000003763 -0.000159729 8 6 0.000137471 -0.000003835 -0.000162054 9 1 0.000004602 -0.000000464 -0.000005157 10 1 -0.000004200 -0.000000614 0.000001801 11 1 -0.000004207 0.000000624 0.000001824 12 1 0.000004521 0.000000464 -0.000005080 13 1 0.000015163 -0.000000105 -0.000015776 14 1 0.000015413 0.000000108 -0.000015989 15 1 0.000011556 -0.000000274 -0.000014152 16 1 0.000011275 0.000000260 -0.000013855 17 16 -0.000275945 0.000013401 0.000477048 18 8 0.000090779 -0.000005845 0.000051142 19 8 -0.000446428 -0.000007968 0.000211589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477048 RMS 0.000111280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015179962 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43449 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927677 -0.743788 -0.994238 2 6 0 0.928192 0.744121 -0.994562 3 6 0 1.959463 1.416352 -0.185252 4 6 0 2.870025 0.728970 0.530294 5 6 0 2.869768 -0.729333 0.530298 6 6 0 1.958862 -1.416387 -0.185123 7 6 0 0.035996 -1.469951 -1.689057 8 6 0 0.037395 1.470594 -1.690194 9 1 0 1.949510 2.506470 -0.196703 10 1 0 3.631077 1.228647 1.128106 11 1 0 3.630711 -1.229283 1.128018 12 1 0 1.948487 -2.506507 -0.196539 13 1 0 -0.743140 -1.039567 -2.302820 14 1 0 -0.741645 1.040443 -2.304231 15 1 0 0.029701 2.550444 -1.701367 16 1 0 0.027537 -2.549811 -1.699734 17 16 0 -2.106065 0.002975 0.862249 18 8 0 -3.144820 -0.002829 -0.085700 19 8 0 -1.951905 -0.003604 2.258858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526905 1.473227 0.000000 4 C 2.875053 2.469034 1.346708 0.000000 5 C 2.469035 2.875062 2.438162 1.458303 0.000000 6 C 1.473227 2.526908 2.832739 2.438155 1.346707 7 C 1.343570 2.486051 3.780463 4.218115 3.674821 8 C 2.486050 1.343572 2.441748 3.674828 4.218127 9 H 3.499198 2.187589 1.090223 2.129643 3.441777 10 H 3.962728 3.470745 2.134112 1.089154 2.184182 11 H 3.470745 3.962736 3.393690 2.184187 1.089153 12 H 2.187591 3.499203 3.922891 3.441777 2.129647 13 H 2.142779 2.772442 4.221338 4.920287 4.601728 14 H 2.772400 2.142755 3.453602 4.601707 4.920261 15 H 3.486884 2.137677 2.703470 4.045432 4.878857 16 H 2.137684 3.486894 4.664380 4.878849 4.045424 17 S 3.634252 3.633698 4.429832 5.039715 5.040374 18 O 4.237887 4.239504 5.298839 6.090430 6.089542 19 O 4.407097 4.408945 4.825842 5.174515 5.173309 6 7 8 9 10 6 C 0.000000 7 C 2.441741 0.000000 8 C 3.780467 2.940545 0.000000 9 H 3.922885 4.658388 2.638131 0.000000 10 H 3.393682 5.305039 4.573390 2.493114 0.000000 11 H 2.134111 4.573380 5.305051 4.305481 2.457930 12 H 1.090229 2.638121 4.658391 5.012977 4.305481 13 H 3.453614 1.081197 2.699158 4.925492 6.004150 14 H 4.221300 2.699119 1.081192 3.719304 5.562109 15 H 4.664377 4.020419 1.079936 2.439593 4.766862 16 H 2.703462 1.079946 4.020428 5.614183 5.937922 17 S 4.431163 3.642403 3.641880 4.882269 5.872627 18 O 5.296753 3.852374 3.856406 5.679885 6.993042 19 O 4.823184 4.657034 4.661071 5.248932 5.828098 11 12 13 14 15 11 H 0.000000 12 H 2.493117 0.000000 13 H 5.562123 3.719299 0.000000 14 H 6.004123 4.925447 2.080011 0.000000 15 H 5.937931 5.614179 3.721184 1.799590 0.000000 16 H 4.766848 2.439573 1.799581 3.721153 5.100256 17 S 5.873643 4.884457 3.600295 3.600635 4.198003 18 O 6.991789 5.676483 3.429068 3.433008 4.382599 19 O 5.826378 5.244669 4.831485 4.834930 5.112075 16 17 18 19 16 H 0.000000 17 S 4.199134 0.000000 18 O 4.376764 1.406291 0.000000 19 O 5.106057 1.405107 2.630590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118332 0.5694837 0.5426832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2994942683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132673299896E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087747 -0.000002639 -0.000104759 2 6 0.000088259 0.000002988 -0.000105784 3 6 0.000050567 -0.000003963 -0.000053430 4 6 0.000006857 0.000002574 -0.000008183 5 6 0.000006722 -0.000002449 -0.000007897 6 6 0.000049947 0.000004017 -0.000052760 7 6 0.000124108 0.000003421 -0.000145520 8 6 0.000126551 -0.000003502 -0.000147996 9 1 0.000004375 -0.000000429 -0.000004875 10 1 -0.000003589 -0.000000562 0.000001300 11 1 -0.000003597 0.000000573 0.000001325 12 1 0.000004288 0.000000429 -0.000004792 13 1 0.000013874 -0.000000111 -0.000014316 14 1 0.000014141 0.000000113 -0.000014541 15 1 0.000010644 -0.000000251 -0.000012928 16 1 0.000010343 0.000000236 -0.000012610 17 16 -0.000261170 0.000014139 0.000449749 18 8 0.000096890 -0.000006139 0.000047938 19 8 -0.000426955 -0.000008443 0.000190078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449749 RMS 0.000104757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016972678 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67877 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932775 -0.743771 -1.000267 2 6 0 0.933335 0.744111 -1.000646 3 6 0 1.962341 1.416346 -0.188453 4 6 0 2.870708 0.728971 0.529888 5 6 0 2.870438 -0.729330 0.529906 6 6 0 1.961702 -1.416375 -0.188281 7 6 0 0.043012 -1.469905 -1.697554 8 6 0 0.044550 1.470557 -1.698858 9 1 0 1.952574 2.506460 -0.200139 10 1 0 3.630030 1.228642 1.129888 11 1 0 3.629651 -1.229275 1.129814 12 1 0 1.951491 -2.506492 -0.199907 13 1 0 -0.734656 -1.039374 -2.313078 14 1 0 -0.732999 1.040255 -2.314682 15 1 0 0.036921 2.550392 -1.710244 16 1 0 0.034551 -2.549752 -1.708363 17 16 0 -2.111285 0.003314 0.871612 18 8 0 -3.141841 -0.003122 -0.085277 19 8 0 -1.970295 -0.004009 2.269663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526886 1.473230 0.000000 4 C 2.875053 2.469043 1.346710 0.000000 5 C 2.469044 2.875062 2.438156 1.458301 0.000000 6 C 1.473231 2.526890 2.832720 2.438148 1.346709 7 C 1.343561 2.486006 3.780430 4.218106 3.674829 8 C 2.486005 1.343564 2.441758 3.674837 4.218120 9 H 3.499172 2.187586 1.090221 2.129642 3.441770 10 H 3.962722 3.470750 2.134115 1.089147 2.184173 11 H 3.470750 3.962730 3.393679 2.184178 1.089146 12 H 2.187588 3.499178 3.922869 3.441770 2.129647 13 H 2.142703 2.772272 4.221182 4.920177 4.601672 14 H 2.772227 2.142677 3.453570 4.601649 4.920149 15 H 3.486852 2.137695 2.703544 4.045505 4.878900 16 H 2.137702 3.486863 4.664379 4.878891 4.045496 17 S 3.650803 3.650184 4.440137 5.046147 5.046889 18 O 4.241257 4.243032 5.298887 6.088114 6.087144 19 O 4.434807 4.436854 4.850295 5.196093 5.194761 6 7 8 9 10 6 C 0.000000 7 C 2.441750 0.000000 8 C 3.780435 2.940463 0.000000 9 H 3.922863 4.658343 2.638145 0.000000 10 H 3.393671 5.305024 4.573401 2.493121 0.000000 11 H 2.134112 4.573390 5.305038 4.305471 2.457916 12 H 1.090227 2.638134 4.658347 5.012952 4.305470 13 H 3.453583 1.081200 2.698922 4.925307 6.004031 14 H 4.221140 2.698879 1.081194 3.719321 5.562066 15 H 4.664375 4.020322 1.079923 2.439687 4.766949 16 H 2.703535 1.079934 4.020332 5.614164 5.937962 17 S 4.441633 3.662238 3.661658 4.891763 5.876294 18 O 5.296607 3.859298 3.863736 5.680164 6.989428 19 O 4.847357 4.684130 4.688614 5.271744 5.846551 11 12 13 14 15 11 H 0.000000 12 H 2.493124 0.000000 13 H 5.562081 3.719316 0.000000 14 H 6.004002 4.925259 2.079630 0.000000 15 H 5.937973 5.614158 3.720909 1.799621 0.000000 16 H 4.766934 2.439666 1.799611 3.720875 5.100145 17 S 5.877439 4.894223 3.622783 3.623174 4.215255 18 O 6.988062 5.676445 3.439689 3.444038 4.389246 19 O 5.844650 5.267030 4.858014 4.861852 5.137464 16 17 18 19 16 H 0.000000 17 S 4.216517 0.000000 18 O 4.382830 1.406316 0.000000 19 O 5.130780 1.405162 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064434 0.5674135 0.5400040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0626976311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000369 0.000001 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109896103E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081014 -0.000002375 -0.000095853 2 6 0.000081561 0.000002762 -0.000096956 3 6 0.000048086 -0.000003601 -0.000050601 4 6 0.000008985 0.000002353 -0.000010618 5 6 0.000008840 -0.000002217 -0.000010300 6 6 0.000047417 0.000003657 -0.000049878 7 6 0.000113232 0.000003067 -0.000131703 8 6 0.000115853 -0.000003162 -0.000134352 9 1 0.000004158 -0.000000393 -0.000004602 10 1 -0.000002971 -0.000000506 0.000000832 11 1 -0.000002981 0.000000519 0.000000858 12 1 0.000004063 0.000000390 -0.000004511 13 1 0.000012594 -0.000000109 -0.000012905 14 1 0.000012884 0.000000116 -0.000013143 15 1 0.000009751 -0.000000230 -0.000011739 16 1 0.000009429 0.000000209 -0.000011401 17 16 -0.000247074 0.000014926 0.000422925 18 8 0.000102793 -0.000006450 0.000045320 19 8 -0.000407635 -0.000008957 0.000168627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422925 RMS 0.000098425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019100532 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.92304 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937805 -0.743754 -1.006163 2 6 0 0.938417 0.744103 -1.006604 3 6 0 1.965276 1.416340 -0.191695 4 6 0 2.871557 0.728973 0.529285 5 6 0 2.871273 -0.729326 0.529321 6 6 0 1.964594 -1.416362 -0.191473 7 6 0 0.049852 -1.469862 -1.705765 8 6 0 0.051548 1.470523 -1.707259 9 1 0 1.955694 2.506451 -0.203612 10 1 0 3.629242 1.228637 1.131346 11 1 0 3.628849 -1.229266 1.131287 12 1 0 1.954540 -2.506477 -0.203301 13 1 0 -0.726435 -1.039188 -2.322937 14 1 0 -0.724593 1.040077 -2.324762 15 1 0 0.043987 2.550344 -1.718855 16 1 0 0.041380 -2.549695 -1.716689 17 16 0 -2.116493 0.003698 0.880983 18 8 0 -3.138477 -0.003452 -0.085085 19 8 0 -1.989064 -0.004470 2.280385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526868 1.473234 0.000000 4 C 2.875052 2.469051 1.346711 0.000000 5 C 2.469052 2.875063 2.438150 1.458299 0.000000 6 C 1.473234 2.526872 2.832701 2.438141 1.346710 7 C 1.343553 2.485964 3.780399 4.218097 3.674836 8 C 2.485963 1.343556 2.441767 3.674844 4.218113 9 H 3.499145 2.187583 1.090219 2.129642 3.441762 10 H 3.962715 3.470755 2.134116 1.089141 2.184163 11 H 3.470754 3.962724 3.393668 2.184169 1.089139 12 H 2.187585 3.499152 3.922848 3.441763 2.129647 13 H 2.142631 2.772110 4.221033 4.920072 4.601618 14 H 2.772060 2.142602 3.453540 4.601594 4.920043 15 H 3.486821 2.137712 2.703615 4.045575 4.878942 16 H 2.137720 3.486833 4.664377 4.878931 4.045565 17 S 3.667252 3.666559 4.450509 5.052757 5.053592 18 O 4.244114 4.246069 5.298629 6.085590 6.084528 19 O 4.462566 4.464840 4.875109 5.218230 5.216753 6 7 8 9 10 6 C 0.000000 7 C 2.441758 0.000000 8 C 3.780405 2.940387 0.000000 9 H 3.922841 4.658300 2.638157 0.000000 10 H 3.393659 5.305010 4.573411 2.493128 0.000000 11 H 2.134114 4.573398 5.305025 4.305460 2.457903 12 H 1.090225 2.638144 4.658304 5.012928 4.305459 13 H 3.453554 1.081204 2.698697 4.925130 6.003917 14 H 4.220988 2.698651 1.081197 3.719337 5.562024 15 H 4.664373 4.020232 1.079909 2.439776 4.767033 16 H 2.703605 1.079921 4.020242 5.614144 5.938001 17 S 4.452191 3.681806 3.681165 4.901308 5.880189 18 O 5.296128 3.865540 3.870441 5.680162 6.985683 19 O 4.871851 4.711044 4.716038 5.294911 5.865680 11 12 13 14 15 11 H 0.000000 12 H 2.493131 0.000000 13 H 5.562040 3.719331 0.000000 14 H 6.003886 4.925077 2.079266 0.000000 15 H 5.938012 5.614138 3.720646 1.799651 0.000000 16 H 4.767015 2.439753 1.799641 3.720609 5.100040 17 S 5.881479 4.904076 3.644856 3.645308 4.232285 18 O 6.984188 5.676084 3.449446 3.454264 4.395356 19 O 5.863573 5.289683 4.884204 4.888491 5.162779 16 17 18 19 16 H 0.000000 17 S 4.233690 0.000000 18 O 4.388277 1.406340 0.000000 19 O 5.155334 1.405215 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013117 0.5653217 0.5373503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8301684429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517383277E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074471 -0.000002101 -0.000087190 2 6 0.000075061 0.000002509 -0.000088380 3 6 0.000045697 -0.000003214 -0.000047839 4 6 0.000011140 0.000002117 -0.000012887 5 6 0.000010979 -0.000001967 -0.000012543 6 6 0.000044966 0.000003279 -0.000047052 7 6 0.000102597 0.000002710 -0.000118318 8 6 0.000105416 -0.000002808 -0.000121152 9 1 0.000003949 -0.000000352 -0.000004332 10 1 -0.000002352 -0.000000448 0.000000399 11 1 -0.000002361 0.000000463 0.000000428 12 1 0.000003846 0.000000352 -0.000004235 13 1 0.000011333 -0.000000107 -0.000011544 14 1 0.000011640 0.000000109 -0.000011800 15 1 0.000008885 -0.000000204 -0.000010592 16 1 0.000008536 0.000000186 -0.000010228 17 16 -0.000233750 0.000015773 0.000396663 18 8 0.000108469 -0.000006782 0.000043341 19 8 -0.000388520 -0.000009516 0.000147261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396663 RMS 0.000092316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021630252 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16731 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942756 -0.743736 -1.011908 2 6 0 0.943429 0.744095 -1.012420 3 6 0 1.968278 1.416334 -0.194981 4 6 0 2.872596 0.728975 0.528469 5 6 0 2.872295 -0.729322 0.528525 6 6 0 1.967546 -1.416348 -0.194701 7 6 0 0.056488 -1.469821 -1.713653 8 6 0 0.058368 1.470493 -1.715369 9 1 0 1.958876 2.506442 -0.207124 10 1 0 3.628749 1.228632 1.132446 11 1 0 3.628338 -1.229257 1.132407 12 1 0 1.957641 -2.506460 -0.206720 13 1 0 -0.718517 -1.039010 -2.332346 14 1 0 -0.716460 1.039906 -2.334426 15 1 0 0.050879 2.550299 -1.727171 16 1 0 0.047997 -2.549641 -1.724676 17 16 0 -2.121688 0.004136 0.890356 18 8 0 -3.134701 -0.003827 -0.085144 19 8 0 -2.008232 -0.005000 2.291006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526849 1.473237 0.000000 4 C 2.875052 2.469060 1.346713 0.000000 5 C 2.469061 2.875064 2.438144 1.458296 0.000000 6 C 1.473237 2.526854 2.832682 2.438135 1.346711 7 C 1.343546 2.485923 3.780370 4.218089 3.674842 8 C 2.485922 1.343549 2.441775 3.674852 4.218107 9 H 3.499119 2.187579 1.090216 2.129641 3.441755 10 H 3.962707 3.470760 2.134118 1.089134 2.184154 11 H 3.470759 3.962718 3.393657 2.184160 1.089133 12 H 2.187582 3.499127 3.922826 3.441756 2.129647 13 H 2.142562 2.771955 4.220890 4.919973 4.601567 14 H 2.771901 2.142530 3.453512 4.601541 4.919941 15 H 3.486791 2.137729 2.703683 4.045642 4.878981 16 H 2.137738 3.486804 4.664376 4.878970 4.045632 17 S 3.683577 3.682803 4.460951 5.059568 5.060509 18 O 4.246412 4.248573 5.298049 6.082856 6.081688 19 O 4.490357 4.492891 4.900302 5.240968 5.239325 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780376 2.940315 0.000000 9 H 3.922819 4.658259 2.638167 0.000000 10 H 3.393646 5.304995 4.573419 2.493134 0.000000 11 H 2.134115 4.573405 5.305012 4.305449 2.457889 12 H 1.090224 2.638153 4.658263 5.012903 4.305448 13 H 3.453527 1.081209 2.698485 4.924961 6.003808 14 H 4.220841 2.698433 1.081202 3.719351 5.561984 15 H 4.664371 4.020146 1.079896 2.439861 4.767113 16 H 2.703673 1.079909 4.020158 5.614125 5.938037 17 S 4.462842 3.701063 3.700358 4.910907 5.884346 18 O 5.295294 3.871030 3.876461 5.679865 6.981815 19 O 4.896678 4.737728 4.743306 5.318453 5.885547 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.562001 3.719344 0.000000 14 H 6.003774 4.924903 2.078918 0.000000 15 H 5.938050 5.614118 3.720396 1.799681 0.000000 16 H 4.767093 2.439835 1.799670 3.720355 5.099941 17 S 5.885801 4.914021 3.666450 3.666975 4.249052 18 O 6.980172 5.675377 3.458246 3.463602 4.400879 19 O 5.883203 5.312635 4.909983 4.914786 5.187990 16 17 18 19 16 H 0.000000 17 S 4.250613 0.000000 18 O 4.393040 1.406364 0.000000 19 O 5.179670 1.405267 2.629643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964538 0.5632078 0.5347237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6022204779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\che IRC.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000001 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896761845E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.07D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068137 -0.000001799 -0.000078796 2 6 0.000068777 0.000002243 -0.000080081 3 6 0.000043411 -0.000002810 -0.000045147 4 6 0.000013311 0.000001869 -0.000014995 5 6 0.000013135 -0.000001703 -0.000014617 6 6 0.000042614 0.000002881 -0.000044291 7 6 0.000092242 0.000002342 -0.000105392 8 6 0.000095278 -0.000002448 -0.000108440 9 1 0.000003750 -0.000000311 -0.000004070 10 1 -0.000001731 -0.000000387 0.000000000 11 1 -0.000001742 0.000000403 0.000000032 12 1 0.000003638 0.000000310 -0.000003964 13 1 0.000010089 -0.000000098 -0.000010237 14 1 0.000010420 0.000000102 -0.000010512 15 1 0.000008045 -0.000000179 -0.000009488 16 1 0.000007669 0.000000160 -0.000009096 17 16 -0.000221268 0.000016691 0.000371024 18 8 0.000113897 -0.000007137 0.000042067 19 8 -0.000369671 -0.000010130 0.000126004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371024 RMS 0.000086460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024640041 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41157 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41157 2 -0.01735 -14.16731 3 -0.01731 -13.92304 4 -0.01727 -13.67877 5 -0.01722 -13.43449 6 -0.01717 -13.19022 7 -0.01712 -12.94594 8 -0.01706 -12.70166 9 -0.01700 -12.45738 10 -0.01694 -12.21310 11 -0.01688 -11.96882 12 -0.01681 -11.72454 13 -0.01673 -11.48026 14 -0.01666 -11.23598 15 -0.01658 -10.99170 16 -0.01650 -10.74741 17 -0.01641 -10.50313 18 -0.01632 -10.25885 19 -0.01623 -10.01457 20 -0.01614 -9.77028 21 -0.01604 -9.52600 22 -0.01593 -9.28172 23 -0.01583 -9.03744 24 -0.01572 -8.79315 25 -0.01560 -8.54887 26 -0.01549 -8.30459 27 -0.01536 -8.06031 28 -0.01523 -7.81603 29 -0.01510 -7.57175 30 -0.01495 -7.32747 31 -0.01480 -7.08319 32 -0.01464 -6.83891 33 -0.01447 -6.59463 34 -0.01429 -6.35035 35 -0.01409 -6.10606 36 -0.01388 -5.86178 37 -0.01366 -5.61750 38 -0.01341 -5.37322 39 -0.01315 -5.12895 40 -0.01286 -4.88468 41 -0.01255 -4.64042 42 -0.01221 -4.39617 43 -0.01184 -4.15193 44 -0.01143 -3.90769 45 -0.01098 -3.66346 46 -0.01049 -3.41924 47 -0.00995 -3.17502 48 -0.00935 -2.93081 49 -0.00869 -2.68659 50 -0.00797 -2.44237 51 -0.00718 -2.19814 52 -0.00634 -1.95390 53 -0.00543 -1.70966 54 -0.00448 -1.46541 55 -0.00351 -1.22116 56 -0.00254 -0.97691 57 -0.00162 -0.73267 58 -0.00082 -0.48843 59 -0.00024 -0.24423 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00137 0.48843 63 -0.00339 0.73267 64 -0.00646 0.97692 65 -0.01051 1.22118 66 -0.01535 1.46543 67 -0.02075 1.70969 68 -0.02653 1.95393 69 -0.03250 2.19818 70 -0.03852 2.44243 71 -0.04446 2.68668 72 -0.05022 2.93093 73 -0.05570 3.17518 74 -0.06081 3.41942 75 -0.06547 3.66363 76 -0.06963 3.90782 77 -0.07324 4.15193 78 -0.07630 4.39593 79 -0.07884 4.63978 80 -0.08093 4.88353 81 -0.08267 5.12734 82 -0.08415 5.37129 83 -0.08540 5.61532 84 -0.08648 5.85934 85 -0.08741 6.10330 86 -0.08823 6.34723 87 -0.08896 6.59117 88 -0.08963 6.83520 89 -0.09027 7.07932 90 -0.09087 7.32350 91 -0.09146 7.56773 92 -0.09202 7.81198 93 -0.09257 8.05625 94 -0.09311 8.30053 95 -0.09363 8.54480 96 -0.09413 8.78908 97 -0.09462 9.03336 98 -0.09510 9.27764 99 -0.09556 9.52192 100 -0.09601 9.76620 101 -0.09645 10.01048 102 -0.09688 10.25477 103 -0.09729 10.49905 104 -0.09769 10.74333 105 -0.09807 10.98761 106 -0.09845 11.23189 107 -0.09881 11.47617 108 -0.09916 11.72046 109 -0.09950 11.96474 110 -0.09983 12.20902 111 -0.10015 12.45330 112 -0.10045 12.69758 113 -0.10075 12.94186 114 -0.10103 13.18615 115 -0.10131 13.43043 116 -0.10157 13.67471 117 -0.10182 13.91899 118 -0.10207 14.16327 119 -0.10230 14.40756 120 -0.10253 14.65184 121 -0.10274 14.89612 122 -0.10295 15.14040 123 -0.10315 15.38468 124 -0.10333 15.62896 125 -0.10351 15.87325 126 -0.10369 16.11753 127 -0.10385 16.36181 128 -0.10401 16.60609 129 -0.10415 16.85037 130 -0.10429 17.09465 131 -0.10443 17.33893 132 -0.10455 17.58322 133 -0.10467 17.82750 134 -0.10478 18.07178 135 -0.10488 18.31606 136 -0.10498 18.56034 137 -0.10507 18.80463 138 -0.10515 19.04891 139 -0.10523 19.29319 140 -0.10530 19.53747 141 -0.10536 19.78176 142 -0.10541 20.02604 143 -0.10547 20.27033 144 -0.10551 20.51461 145 -0.10555 20.75890 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942756 -0.743736 -1.011908 2 6 0 0.943429 0.744095 -1.012420 3 6 0 1.968278 1.416334 -0.194981 4 6 0 2.872596 0.728975 0.528469 5 6 0 2.872295 -0.729322 0.528525 6 6 0 1.967546 -1.416348 -0.194701 7 6 0 0.056488 -1.469821 -1.713653 8 6 0 0.058368 1.470493 -1.715369 9 1 0 1.958876 2.506442 -0.207124 10 1 0 3.628749 1.228632 1.132446 11 1 0 3.628338 -1.229257 1.132407 12 1 0 1.957641 -2.506460 -0.206720 13 1 0 -0.718517 -1.039010 -2.332346 14 1 0 -0.716460 1.039906 -2.334426 15 1 0 0.050879 2.550299 -1.727171 16 1 0 0.047997 -2.549641 -1.724676 17 16 0 -2.121688 0.004136 0.890356 18 8 0 -3.134701 -0.003827 -0.085144 19 8 0 -2.008232 -0.005000 2.291006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526849 1.473237 0.000000 4 C 2.875052 2.469060 1.346713 0.000000 5 C 2.469061 2.875064 2.438144 1.458296 0.000000 6 C 1.473237 2.526854 2.832682 2.438135 1.346711 7 C 1.343546 2.485923 3.780370 4.218089 3.674842 8 C 2.485922 1.343549 2.441775 3.674852 4.218107 9 H 3.499119 2.187579 1.090216 2.129641 3.441755 10 H 3.962707 3.470760 2.134118 1.089134 2.184154 11 H 3.470759 3.962718 3.393657 2.184160 1.089133 12 H 2.187582 3.499127 3.922826 3.441756 2.129647 13 H 2.142562 2.771955 4.220890 4.919973 4.601567 14 H 2.771901 2.142530 3.453512 4.601541 4.919941 15 H 3.486791 2.137729 2.703683 4.045642 4.878981 16 H 2.137738 3.486804 4.664376 4.878970 4.045632 17 S 3.683577 3.682803 4.460951 5.059568 5.060509 18 O 4.246412 4.248573 5.298049 6.082856 6.081688 19 O 4.490357 4.492891 4.900302 5.240968 5.239325 6 7 8 9 10 6 C 0.000000 7 C 2.441765 0.000000 8 C 3.780376 2.940315 0.000000 9 H 3.922819 4.658259 2.638167 0.000000 10 H 3.393646 5.304995 4.573419 2.493134 0.000000 11 H 2.134115 4.573405 5.305012 4.305449 2.457889 12 H 1.090224 2.638153 4.658263 5.012903 4.305448 13 H 3.453527 1.081209 2.698485 4.924961 6.003808 14 H 4.220841 2.698433 1.081202 3.719351 5.561984 15 H 4.664371 4.020146 1.079896 2.439861 4.767113 16 H 2.703673 1.079909 4.020158 5.614125 5.938037 17 S 4.462842 3.701063 3.700358 4.910907 5.884346 18 O 5.295294 3.871030 3.876461 5.679865 6.981815 19 O 4.896678 4.737728 4.743306 5.318453 5.885547 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 H 5.562001 3.719344 0.000000 14 H 6.003774 4.924903 2.078918 0.000000 15 H 5.938050 5.614118 3.720396 1.799681 0.000000 16 H 4.767093 2.439835 1.799670 3.720355 5.099941 17 S 5.885801 4.914021 3.666450 3.666975 4.249052 18 O 6.980172 5.675377 3.458246 3.463602 4.400879 19 O 5.883203 5.312635 4.909983 4.914786 5.187990 16 17 18 19 16 H 0.000000 17 S 4.250613 0.000000 18 O 4.393040 1.406364 0.000000 19 O 5.179670 1.405267 2.629643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964538 0.5632078 0.5347237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946230 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133123 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174212 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368968 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369187 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851655 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851629 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847556 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835992 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841592 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841552 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856725 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576388 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567729 Mulliken charges: 1 1 C 0.053514 2 C 0.053770 3 C -0.174443 4 C -0.132943 5 C -0.133123 6 C -0.174212 7 C -0.368968 8 C -0.369187 9 H 0.152424 10 H 0.148345 11 H 0.148371 12 H 0.152444 13 H 0.164008 14 H 0.163986 15 H 0.158408 16 H 0.158448 17 S 1.143275 18 O -0.576388 19 O -0.567729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053514 2 C 0.053770 3 C -0.022019 4 C 0.015402 5 C 0.015248 6 C -0.021768 7 C -0.046512 8 C -0.046794 17 S 1.143275 18 O -0.576388 19 O -0.567729 APT charges: 1 1 C 0.053514 2 C 0.053770 3 C -0.174443 4 C -0.132943 5 C -0.133123 6 C -0.174212 7 C -0.368968 8 C -0.369187 9 H 0.152424 10 H 0.148345 11 H 0.148371 12 H 0.152444 13 H 0.164008 14 H 0.163986 15 H 0.158408 16 H 0.158448 17 S 1.143275 18 O -0.576388 19 O -0.567729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053514 2 C 0.053770 3 C -0.022019 4 C 0.015402 5 C 0.015248 6 C -0.021768 7 C -0.046512 8 C -0.046794 17 S 1.143275 18 O -0.576388 19 O -0.567729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0370 Z= -0.6501 Tot= 2.5800 N-N= 3.206022204779D+02 E-N=-5.697971776972D+02 KE=-3.403486964950D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 0.064 70.632 51.863 -0.071 77.918 This type of calculation cannot be archived. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 6 minutes 39.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:20:52 2017.