Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2952. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\ENDO 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 -0.13 2.0215 0.52527 C 0.76232 0.99844 0.35259 C 0.48972 -0.33541 0.88079 C -0.67839 -0.62133 1.54602 H 2.10869 2.17217 -0.90138 H -0.88691 2.0414 1.30176 C 1.93512 1.17396 -0.49845 C 1.42834 -1.40177 0.54145 H -0.90968 -1.62797 1.87071 C 2.51592 -1.17038 -0.23123 C 2.77826 0.14967 -0.76709 H 1.21586 -2.39376 0.93901 H 3.22028 -1.96537 -0.47663 H 3.6611 0.28015 -1.38912 O -1.76699 1.13223 -0.44865 S -2.06523 -0.27972 -0.28951 O -1.8166 -1.38184 -1.15938 H -1.24525 0.1284 2.08552 H -0.05937 2.9492 -0.02958 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 -0.129997 2.021504 0.525273 2 6 0 0.762316 0.998441 0.352586 3 6 0 0.489723 -0.335413 0.880792 4 6 0 -0.678389 -0.621325 1.546016 5 1 0 2.108693 2.172172 -0.901384 6 1 0 -0.886908 2.041397 1.301761 7 6 0 1.935124 1.173959 -0.498452 8 6 0 1.428338 -1.401772 0.541450 9 1 0 -0.909682 -1.627972 1.870710 10 6 0 2.515921 -1.170382 -0.231225 11 6 0 2.778255 0.149674 -0.767092 12 1 0 1.215863 -2.393756 0.939005 13 1 0 3.220277 -1.965370 -0.476627 14 1 0 3.661095 0.280151 -1.389116 15 8 0 -1.766993 1.132232 -0.448652 16 16 0 -2.065234 -0.279719 -0.289507 17 8 0 -1.816598 -1.381837 -1.159380 18 1 0 -1.245246 0.128404 2.085515 19 1 0 -0.059371 2.949200 -0.029575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368467 0.000000 3 C 2.462824 1.460300 0.000000 4 C 2.885688 2.474580 1.374320 0.000000 5 H 2.658907 2.182388 3.476377 4.643406 0.000000 6 H 1.084548 2.169938 2.778768 2.682020 3.720830 7 C 2.455824 1.459641 2.503937 3.772710 1.090371 8 C 3.761315 2.498055 1.460573 2.461006 3.913787 9 H 3.966962 3.463860 2.146854 1.082710 5.588934 10 C 4.214417 2.849519 2.457485 3.696440 3.433310 11 C 3.692138 2.457253 2.861505 4.230047 2.134677 12 H 4.634332 3.472260 2.183448 2.664238 5.003187 13 H 5.303141 3.938698 3.457640 4.593162 4.305263 14 H 4.590161 3.457222 3.948291 5.315899 2.495512 15 O 2.102163 2.656555 3.002361 2.870317 4.038240 16 S 3.115226 3.168756 2.810784 2.325764 4.879327 17 O 4.155166 3.821330 3.252141 3.032007 5.301457 18 H 2.694803 2.791113 2.162545 1.083734 4.934315 19 H 1.083266 2.150971 3.452384 3.951496 2.462585 6 7 8 9 10 6 H 0.000000 7 C 3.457901 0.000000 8 C 4.218276 2.823583 0.000000 9 H 3.713286 4.642916 2.698969 0.000000 10 C 4.923902 2.429953 1.354033 4.045031 0.000000 11 C 4.614346 1.353587 2.437528 4.870206 1.448627 12 H 4.921770 3.913082 1.089600 2.443858 2.134533 13 H 6.007147 3.392268 2.136626 4.762393 1.090113 14 H 5.570201 2.138025 3.397227 5.929536 2.180867 15 O 2.159879 3.702687 4.196620 3.705826 4.867510 16 S 3.050929 4.261420 3.762252 2.796359 4.667297 17 O 4.317415 4.587411 3.663718 3.172463 4.435866 18 H 2.098146 4.229045 3.445813 1.801000 4.604401 19 H 1.811458 2.710966 4.633606 5.028381 4.862484 11 12 13 14 15 11 C 0.000000 12 H 3.438149 0.000000 13 H 2.180175 2.491025 0.000000 14 H 1.087816 4.306865 2.463599 0.000000 15 O 4.661127 4.822407 5.871012 5.574464 0.000000 16 S 4.885883 4.091942 5.550951 5.857767 1.451854 17 O 4.859227 3.824006 5.116324 5.728883 2.613071 18 H 4.932178 3.705784 5.557819 6.014006 2.775228 19 H 4.053813 5.577773 5.925280 4.776405 2.528433 16 17 18 19 16 S 0.000000 17 O 1.425890 0.000000 18 H 2.545520 3.624447 0.000000 19 H 3.810114 4.808554 3.719784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575320 0.8108539 0.6890053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0715075522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540826251228E-02 A.U. after 22 cycles NFock= 21 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101209 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079184 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058249 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645438 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808452 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621916 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826680 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852577 Mulliken charges: 1 1 C -0.101209 2 C -0.142132 3 C 0.191646 4 C -0.529740 5 H 0.143506 6 H 0.151095 7 C -0.079184 8 C -0.243068 9 H 0.173598 10 C -0.058249 11 C -0.209125 12 H 0.161782 13 H 0.142539 14 H 0.153605 15 O -0.645438 16 S 1.191548 17 O -0.621916 18 H 0.173320 19 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197309 2 C -0.142132 3 C 0.191646 4 C -0.182823 7 C 0.064323 8 C -0.081286 10 C 0.084290 11 C -0.055520 15 O -0.645438 16 S 1.191548 17 O -0.621916 APT charges: 1 1 C -0.101209 2 C -0.142132 3 C 0.191646 4 C -0.529740 5 H 0.143506 6 H 0.151095 7 C -0.079184 8 C -0.243068 9 H 0.173598 10 C -0.058249 11 C -0.209125 12 H 0.161782 13 H 0.142539 14 H 0.153605 15 O -0.645438 16 S 1.191548 17 O -0.621916 18 H 0.173320 19 H 0.147423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197309 2 C -0.142132 3 C 0.191646 4 C -0.182823 7 C 0.064323 8 C -0.081286 10 C 0.084290 11 C -0.055520 15 O -0.645438 16 S 1.191548 17 O -0.621916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4320 Y= 1.3994 Z= 2.4962 Tot= 2.8941 N-N= 3.410715075522D+02 E-N=-6.107230629802D+02 KE=-3.438873826429D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.504 -5.263 124.257 -19.006 1.588 50.937 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089825 0.000007593 -0.000032615 2 6 0.000051139 -0.000042339 0.000008006 3 6 0.000022085 0.000007622 -0.000026588 4 6 -0.000031466 0.000013971 -0.000007831 5 1 0.000000287 -0.000000139 0.000000507 6 1 0.000007548 -0.000001282 0.000011923 7 6 -0.000013662 0.000005701 0.000014235 8 6 -0.000009967 0.000001790 0.000005320 9 1 -0.000000714 0.000002652 -0.000006683 10 6 0.000005951 0.000009735 -0.000007662 11 6 0.000004051 -0.000015155 0.000001529 12 1 0.000000625 0.000000794 0.000001179 13 1 0.000000133 0.000000067 0.000000149 14 1 -0.000000548 -0.000000253 -0.000000206 15 8 0.000021284 0.000058250 0.000012789 16 16 0.000007306 -0.000057819 0.000023190 17 8 0.000000313 0.000001620 0.000002767 18 1 0.000004358 -0.000003474 0.000000376 19 1 0.000021102 0.000010665 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089825 RMS 0.000021338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2660 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071537 2.039719 0.556985 2 6 0 0.805510 1.011686 0.374923 3 6 0 0.531310 -0.326300 0.904118 4 6 0 -0.625343 -0.611643 1.579783 5 1 0 2.152834 2.181665 -0.882552 6 1 0 -0.847979 2.050578 1.314096 7 6 0 1.979311 1.183534 -0.479231 8 6 0 1.470530 -1.393523 0.560552 9 1 0 -0.860060 -1.617499 1.903741 10 6 0 2.556946 -1.162357 -0.211519 11 6 0 2.819971 0.159159 -0.748173 12 1 0 1.257364 -2.385484 0.958010 13 1 0 3.261581 -1.956717 -0.457933 14 1 0 3.702515 0.287532 -1.371180 15 8 0 -1.741345 1.136346 -0.436383 16 16 0 -2.028353 -0.271130 -0.276351 17 8 0 -1.776918 -1.375164 -1.140357 18 1 0 -1.205398 0.139884 2.102455 19 1 0 0.005330 2.972118 0.011451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363528 0.000000 3 C 2.466165 1.464732 0.000000 4 C 2.895261 2.476737 1.369595 0.000000 5 H 2.653345 2.182974 3.480147 4.645851 0.000000 6 H 1.084526 2.166879 2.778501 2.684693 3.721199 7 C 2.452096 1.461821 2.507980 3.774444 1.090433 8 C 3.763659 2.502347 1.462579 2.458221 3.915362 9 H 3.976275 3.467567 2.145309 1.082491 5.592370 10 C 4.213408 2.852701 2.459032 3.693103 3.434541 11 C 3.687921 2.458902 2.864211 4.228913 2.133931 12 H 4.637803 3.476339 2.184102 2.660395 5.004837 13 H 5.302002 3.941744 3.459454 4.590173 4.305325 14 H 4.586005 3.459178 3.950990 5.314796 2.495598 15 O 2.142690 2.675860 3.016826 2.892379 4.056647 16 S 3.140637 3.178137 2.819295 2.351514 4.885285 17 O 4.177406 3.829107 3.256979 3.050943 5.306642 18 H 2.698794 2.790726 2.160900 1.083717 4.935266 19 H 1.082998 2.148416 3.457321 3.962418 2.456792 6 7 8 9 10 6 H 0.000000 7 C 3.458519 0.000000 8 C 4.219614 2.825107 0.000000 9 H 3.715187 4.646113 2.699254 0.000000 10 C 4.923816 2.430748 1.352712 4.044429 0.000000 11 C 4.613488 1.352177 2.438150 4.871528 1.450373 12 H 4.923202 3.914685 1.089679 2.442886 2.133718 13 H 6.007244 3.392026 2.135969 4.762405 1.090063 14 H 5.570102 2.137247 3.396954 5.930543 2.181587 15 O 2.167510 3.721202 4.208356 3.719746 4.879540 16 S 3.051743 4.268323 3.768601 2.816100 4.671558 17 O 4.315435 4.592742 3.665972 3.188399 4.437388 18 H 2.097620 4.230446 3.448100 1.801982 4.604947 19 H 1.809491 2.708580 4.637580 5.039270 4.863573 11 12 13 14 15 11 C 0.000000 12 H 3.439187 0.000000 13 H 2.180868 2.491108 0.000000 14 H 1.087889 4.306844 2.462742 0.000000 15 O 4.675223 4.831137 5.881902 5.588376 0.000000 16 S 4.890195 4.097570 5.554959 5.861194 1.445328 17 O 4.862031 3.825018 5.117654 5.730796 2.608549 18 H 4.932549 3.708428 5.559246 6.014611 2.779545 19 H 4.051169 5.582783 5.925951 4.773661 2.573225 16 17 18 19 16 S 0.000000 17 O 1.424295 0.000000 18 H 2.550471 3.624615 0.000000 19 H 3.838926 4.837554 3.722863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487459 0.8074728 0.6868857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7057784250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.078738 0.017718 0.037948 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553084759076E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796966 0.000853857 0.000947493 2 6 0.000513553 -0.000050505 0.000179975 3 6 0.000373323 0.000126570 0.000056549 4 6 0.000592368 0.000100772 0.001215078 5 1 0.000020262 -0.000000857 -0.000010135 6 1 0.000154896 0.000058687 -0.000097960 7 6 0.000101618 0.000096423 0.000059428 8 6 -0.000070815 -0.000031172 0.000019896 9 1 0.000088844 0.000014927 0.000129432 10 6 0.000055219 -0.000005113 -0.000118171 11 6 0.000069931 -0.000160124 -0.000078269 12 1 -0.000001342 -0.000007294 -0.000009267 13 1 -0.000004377 -0.000004906 -0.000012702 14 1 -0.000004917 -0.000016613 -0.000018677 15 8 -0.001647643 -0.000028522 -0.000831703 16 16 -0.001139384 -0.000626023 -0.001522124 17 8 -0.000206085 -0.000367001 -0.000119013 18 1 0.000076565 -0.000057121 -0.000003942 19 1 0.000231018 0.000104016 0.000214112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647643 RMS 0.000466944 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 = 0.000002771 at pt 18 Maximum DWI gradient std dev = 0.072246640 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 0.26581 # 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 -0.055757 2.048176 0.568531 2 6 0 0.808216 1.015217 0.377593 3 6 0 0.532356 -0.325965 0.907254 4 6 0 -0.614057 -0.610332 1.593653 5 1 0 2.156258 2.181840 -0.883061 6 1 0 -0.848027 2.052113 1.308461 7 6 0 1.982439 1.183897 -0.479282 8 6 0 1.471173 -1.394292 0.559802 9 1 0 -0.850255 -1.615176 1.918941 10 6 0 2.556591 -1.163616 -0.212225 11 6 0 2.820423 0.158876 -0.749337 12 1 0 1.257089 -2.386297 0.956818 13 1 0 3.260883 -1.957817 -0.459921 14 1 0 3.702228 0.285288 -1.373904 15 8 0 -1.757526 1.132529 -0.443682 16 16 0 -2.033493 -0.272415 -0.283608 17 8 0 -1.778867 -1.378587 -1.141569 18 1 0 -1.204758 0.142489 2.101636 19 1 0 0.030536 2.986179 0.034480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360115 0.000000 3 C 2.469242 1.468131 0.000000 4 C 2.903488 2.478724 1.366115 0.000000 5 H 2.649150 2.183454 3.483012 4.648116 0.000000 6 H 1.084068 2.164442 2.778791 2.687878 3.720931 7 C 2.449313 1.463382 2.510958 3.775991 1.090477 8 C 3.765924 2.505683 1.464043 2.455937 3.916620 9 H 3.984342 3.470626 2.144105 1.082272 5.595325 10 C 4.213022 2.855173 2.460166 3.690573 3.435457 11 C 3.684921 2.460135 2.866115 4.228112 2.133396 12 H 4.641000 3.479552 2.184642 2.657216 5.006149 13 H 5.301490 3.944101 3.460776 4.587815 4.305346 14 H 4.582933 3.460613 3.952898 5.314024 2.495568 15 O 2.181513 2.696532 3.032457 2.914759 4.075759 16 S 3.165869 3.189121 2.829240 2.377624 4.892517 17 O 4.199554 3.838118 3.263041 3.070576 5.313066 18 H 2.702269 2.790349 2.159528 1.083381 4.935970 19 H 1.082823 2.146440 3.461771 3.972582 2.451027 6 7 8 9 10 6 H 0.000000 7 C 3.458520 0.000000 8 C 4.221005 2.826332 0.000000 9 H 3.717754 4.648703 2.699088 0.000000 10 C 4.923903 2.431417 1.351802 4.043806 0.000000 11 C 4.612635 1.351227 2.438576 4.872457 1.451579 12 H 4.924900 3.915968 1.089737 2.441558 2.133147 13 H 6.007483 3.391927 2.135523 4.762125 1.090017 14 H 5.569701 2.136708 3.396736 5.931247 2.182042 15 O 2.177803 3.740487 4.220936 3.735640 4.892592 16 S 3.056705 4.276312 3.775266 2.838006 4.676345 17 O 4.317269 4.599171 3.668470 3.207026 4.439153 18 H 2.098344 4.231300 3.449573 1.802341 4.605172 19 H 1.807590 2.705937 4.641112 5.049698 4.864423 11 12 13 14 15 11 C 0.000000 12 H 3.439896 0.000000 13 H 2.181320 2.491171 0.000000 14 H 1.087954 4.306778 2.462047 0.000000 15 O 4.690313 4.840603 5.893635 5.602860 0.000000 16 S 4.895243 4.103057 5.558964 5.865004 1.440712 17 O 4.865295 3.825668 5.118518 5.732788 2.606378 18 H 4.932585 3.710263 5.560109 6.014839 2.786463 19 H 4.048639 5.587364 5.926438 4.770710 2.619508 16 17 18 19 16 S 0.000000 17 O 1.422866 0.000000 18 H 2.558972 3.627899 0.000000 19 H 3.870378 4.869108 3.726347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396159 0.8038392 0.6845548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3120081757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000395 0.000186 0.000272 Rot= 1.000000 -0.000031 -0.000032 0.000054 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) = -0.584572070204E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001660229 0.001152211 0.001441486 2 6 0.000532067 0.000215890 0.000314069 3 6 0.000345002 0.000139856 0.000270156 4 6 0.001189859 0.000185798 0.001773750 5 1 0.000036112 0.000000364 -0.000007464 6 1 0.000111740 0.000059307 -0.000098373 7 6 0.000307614 0.000087515 0.000050496 8 6 0.000000274 -0.000061759 -0.000034611 9 1 0.000125178 0.000025149 0.000190618 10 6 0.000009477 -0.000095462 -0.000142393 11 6 0.000084483 -0.000130525 -0.000137000 12 1 -0.000003664 -0.000008945 -0.000014384 13 1 -0.000009003 -0.000011016 -0.000022878 14 1 -0.000005580 -0.000024796 -0.000028512 15 8 -0.002642053 -0.000393419 -0.001223060 16 16 -0.001763189 -0.000640940 -0.002432759 17 8 -0.000328270 -0.000589848 -0.000201511 18 1 0.000062713 -0.000022247 0.000004143 19 1 0.000287008 0.000112865 0.000298227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642053 RMS 0.000730495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001798 at pt 18 Maximum DWI gradient std dev = 0.040444267 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 0.53163 # 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 -0.040421 2.056323 0.580021 2 6 0 0.811277 1.018560 0.380367 3 6 0 0.533778 -0.325371 0.910395 4 6 0 -0.602886 -0.608668 1.607475 5 1 0 2.159931 2.182001 -0.883331 6 1 0 -0.846927 2.054360 1.303890 7 6 0 1.985710 1.184270 -0.479105 8 6 0 1.471809 -1.394896 0.559133 9 1 0 -0.839616 -1.612412 1.935109 10 6 0 2.556248 -1.164863 -0.213111 11 6 0 2.820970 0.158441 -0.750537 12 1 0 1.256683 -2.386972 0.955553 13 1 0 3.259912 -1.959108 -0.462250 14 1 0 3.701910 0.282961 -1.376808 15 8 0 -1.773752 1.129120 -0.450807 16 16 0 -2.038822 -0.273853 -0.291043 17 8 0 -1.780879 -1.382271 -1.142874 18 1 0 -1.203180 0.145178 2.101887 19 1 0 0.055802 2.999857 0.057925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357278 0.000000 3 C 2.472108 1.471084 0.000000 4 C 2.911048 2.480629 1.363152 0.000000 5 H 2.645514 2.183894 3.485505 4.650280 0.000000 6 H 1.083717 2.162272 2.779264 2.691363 3.720407 7 C 2.446923 1.464734 2.513531 3.777469 1.090513 8 C 3.768049 2.508592 1.465323 2.453882 3.917705 9 H 3.991816 3.473426 2.143065 1.082076 5.598077 10 C 4.212812 2.857355 2.461178 3.688362 3.436242 11 C 3.682377 2.461222 2.867755 4.227466 2.132933 12 H 4.643961 3.482366 2.185138 2.654311 5.007281 13 H 5.301152 3.946178 3.461944 4.585701 4.305351 14 H 4.580288 3.461868 3.954545 5.313400 2.495511 15 O 2.219628 2.717619 3.048461 2.937237 4.095058 16 S 3.190937 3.200655 2.839785 2.403827 4.900159 17 O 4.221550 3.847535 3.269646 3.090396 5.319904 18 H 2.705653 2.790065 2.158262 1.083088 4.936668 19 H 1.082636 2.144819 3.465878 3.982013 2.445855 6 7 8 9 10 6 H 0.000000 7 C 3.458318 0.000000 8 C 4.222390 2.827390 0.000000 9 H 3.720714 4.651057 2.698761 0.000000 10 C 4.924053 2.432014 1.351031 4.043148 0.000000 11 C 4.611795 1.350429 2.438919 4.873244 1.452597 12 H 4.926657 3.917077 1.089790 2.440070 2.132650 13 H 6.007770 3.391858 2.135151 4.761687 1.089971 14 H 5.569194 2.136252 3.396531 5.931837 2.182412 15 O 2.189529 3.759974 4.233711 3.752494 4.905891 16 S 3.063495 4.284665 3.782072 2.861046 4.681308 17 O 4.320805 4.605965 3.671099 3.226905 4.440990 18 H 2.099688 4.232051 3.450723 1.802531 4.605293 19 H 1.805912 2.703572 4.644367 5.059509 4.865242 11 12 13 14 15 11 C 0.000000 12 H 3.440474 0.000000 13 H 2.181695 2.491216 0.000000 14 H 1.088015 4.306690 2.461432 0.000000 15 O 4.705691 4.850185 5.905511 5.617503 0.000000 16 S 4.900571 4.108483 5.562911 5.868981 1.436705 17 O 4.868751 3.826174 5.119137 5.734867 2.605013 18 H 4.932574 3.711710 5.560756 6.014999 2.794628 19 H 4.046407 5.591581 5.926908 4.768028 2.665659 16 17 18 19 16 S 0.000000 17 O 1.421528 0.000000 18 H 2.569047 3.632535 0.000000 19 H 3.902104 4.900853 3.729881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304897 0.8001142 0.6821617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9121113338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627042372287E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002026732 0.001285322 0.001701500 2 6 0.000631656 0.000320180 0.000414356 3 6 0.000399886 0.000183244 0.000371380 4 6 0.001487951 0.000302192 0.002081588 5 1 0.000049297 0.000001084 -0.000001922 6 1 0.000110567 0.000065077 -0.000082153 7 6 0.000443397 0.000090826 0.000094502 8 6 0.000032385 -0.000057295 -0.000051491 9 1 0.000152733 0.000039974 0.000229392 10 6 -0.000008686 -0.000140950 -0.000188519 11 6 0.000110625 -0.000149133 -0.000176527 12 1 -0.000006040 -0.000007868 -0.000017208 13 1 -0.000014741 -0.000016816 -0.000032571 14 1 -0.000006805 -0.000031017 -0.000037300 15 8 -0.003216490 -0.000469363 -0.001404001 16 16 -0.002185828 -0.000767913 -0.002998117 17 8 -0.000409998 -0.000770279 -0.000267357 18 1 0.000070815 -0.000003670 0.000018555 19 1 0.000332546 0.000126406 0.000345891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216490 RMS 0.000885806 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 = 0.000001232 at pt 14 Maximum DWI gradient std dev = 0.022745170 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 0.79747 # 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 -0.025619 2.064068 0.591376 2 6 0 0.814826 1.021765 0.383339 3 6 0 0.535646 -0.324469 0.913548 4 6 0 -0.591862 -0.606433 1.621127 5 1 0 2.164123 2.182207 -0.883087 6 1 0 -0.844606 2.057164 1.300588 7 6 0 1.989284 1.184676 -0.478560 8 6 0 1.472450 -1.395323 0.558537 9 1 0 -0.828392 -1.608966 1.951992 10 6 0 2.555895 -1.166140 -0.214249 11 6 0 2.821652 0.157820 -0.751791 12 1 0 1.256140 -2.387469 0.954260 13 1 0 3.258583 -1.960667 -0.465044 14 1 0 3.701566 0.280490 -1.379962 15 8 0 -1.790152 1.126138 -0.457640 16 16 0 -2.044364 -0.275500 -0.298670 17 8 0 -1.782979 -1.386269 -1.144302 18 1 0 -1.200540 0.148284 2.103164 19 1 0 0.080982 3.013003 0.081551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354999 0.000000 3 C 2.474656 1.473570 0.000000 4 C 2.917634 2.482321 1.360678 0.000000 5 H 2.642531 2.184276 3.487586 4.652209 0.000000 6 H 1.083406 2.160350 2.779761 2.694693 3.719748 7 C 2.444981 1.465865 2.515660 3.778765 1.090541 8 C 3.769970 2.511071 1.466412 2.452107 3.918598 9 H 3.998362 3.475857 2.142172 1.081893 5.600519 10 C 4.212777 2.859258 2.462060 3.686495 3.436896 11 C 3.680331 2.462168 2.869108 4.226925 2.132539 12 H 4.646587 3.484765 2.185575 2.651775 5.008215 13 H 5.300991 3.947987 3.462953 4.583883 4.305346 14 H 4.578125 3.462944 3.955908 5.312879 2.495424 15 O 2.256928 2.739352 3.064923 2.959556 4.114922 16 S 3.215757 3.212943 2.851021 2.430000 4.908486 17 O 4.243314 3.857577 3.276917 3.110386 5.327463 18 H 2.708536 2.789707 2.157087 1.082796 4.937155 19 H 1.082480 2.143509 3.469532 3.990404 2.441357 6 7 8 9 10 6 H 0.000000 7 C 3.457967 0.000000 8 C 4.223631 2.828265 0.000000 9 H 3.723587 4.653098 2.698376 0.000000 10 C 4.924208 2.432538 1.350399 4.042536 0.000000 11 C 4.610989 1.349787 2.439172 4.873890 1.453426 12 H 4.928269 3.917996 1.089835 2.438608 2.132234 13 H 6.008043 3.391826 2.134854 4.761210 1.089928 14 H 5.568626 2.135880 3.396335 5.932325 2.182702 15 O 2.202778 3.779948 4.246758 3.769894 4.919543 16 S 3.072193 4.293576 3.789035 2.884822 4.686443 17 O 4.326114 4.613343 3.673902 3.247748 4.442891 18 H 2.101104 4.232539 3.451590 1.802575 4.605314 19 H 1.804548 2.701504 4.647261 5.068344 4.865996 11 12 13 14 15 11 C 0.000000 12 H 3.440921 0.000000 13 H 2.181999 2.491257 0.000000 14 H 1.088069 4.306589 2.460914 0.000000 15 O 4.721536 4.859917 5.917614 5.632475 0.000000 16 S 4.906241 4.113827 5.566751 5.873162 1.433347 17 O 4.872463 3.826566 5.119440 5.737060 2.604562 18 H 4.932433 3.712857 5.561218 6.015005 2.803846 19 H 4.044478 5.595329 5.927336 4.765634 2.711481 16 17 18 19 16 S 0.000000 17 O 1.420290 0.000000 18 H 2.580782 3.638698 0.000000 19 H 3.933944 4.932611 3.733072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214264 0.7962803 0.6796857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5060034251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 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) = -0.675104458992E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002162048 0.001291630 0.001793081 2 6 0.000710964 0.000375208 0.000482045 3 6 0.000450797 0.000226111 0.000433293 4 6 0.001620070 0.000413627 0.002181586 5 1 0.000060333 0.000002107 0.000006071 6 1 0.000110178 0.000068563 -0.000058993 7 6 0.000546846 0.000092061 0.000149316 8 6 0.000053432 -0.000038364 -0.000055643 9 1 0.000166864 0.000053417 0.000247505 10 6 -0.000026195 -0.000170616 -0.000232958 11 6 0.000134259 -0.000166267 -0.000199526 12 1 -0.000008268 -0.000005490 -0.000018263 13 1 -0.000020945 -0.000021735 -0.000041173 14 1 -0.000007299 -0.000034768 -0.000042730 15 8 -0.003498048 -0.000482127 -0.001436532 16 16 -0.002420006 -0.000856499 -0.003288760 17 8 -0.000458577 -0.000883053 -0.000313858 18 1 0.000078388 0.000013496 0.000033257 19 1 0.000345158 0.000122699 0.000362282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498048 RMS 0.000958456 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 = 0.000000844 at pt 33 Maximum DWI gradient std dev = 0.015957432 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.06333 # 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 -0.011291 2.071400 0.602565 2 6 0 0.818860 1.024881 0.386522 3 6 0 0.537936 -0.323267 0.916763 4 6 0 -0.580990 -0.603619 1.634530 5 1 0 2.168909 2.182492 -0.882252 6 1 0 -0.841188 2.060361 1.298508 7 6 0 1.993206 1.185122 -0.477643 8 6 0 1.473100 -1.395581 0.558010 9 1 0 -0.816823 -1.604841 1.969282 10 6 0 2.555492 -1.167465 -0.215653 11 6 0 2.822474 0.157037 -0.753095 12 1 0 1.255469 -2.387784 0.952972 13 1 0 3.256854 -1.962505 -0.468347 14 1 0 3.701238 0.277884 -1.383311 15 8 0 -1.806750 1.123453 -0.464163 16 16 0 -2.050099 -0.277336 -0.306452 17 8 0 -1.785171 -1.390515 -1.145858 18 1 0 -1.196961 0.151891 2.105302 19 1 0 0.105700 3.025433 0.104976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353155 0.000000 3 C 2.476853 1.475661 0.000000 4 C 2.923224 2.483771 1.358596 0.000000 5 H 2.640132 2.184602 3.489320 4.653875 0.000000 6 H 1.083138 2.158633 2.780179 2.697667 3.719048 7 C 2.443429 1.466816 2.517423 3.779863 1.090562 8 C 3.771652 2.513180 1.467342 2.450589 3.919325 9 H 4.003941 3.477933 2.141401 1.081721 5.602653 10 C 4.212849 2.860924 2.462838 3.684918 3.437442 11 C 3.678698 2.462996 2.870232 4.226455 2.132204 12 H 4.648848 3.486800 2.185954 2.649594 5.008976 13 H 5.300944 3.949568 3.463834 4.582326 4.305338 14 H 4.576382 3.463873 3.957044 5.312428 2.495320 15 O 2.293510 2.761740 3.081803 2.981573 4.135484 16 S 3.240310 3.225973 2.862916 2.456044 4.917553 17 O 4.264797 3.868243 3.284852 3.130466 5.335787 18 H 2.710820 2.789238 2.155984 1.082516 4.937398 19 H 1.082340 2.142446 3.472695 3.997637 2.437622 6 7 8 9 10 6 H 0.000000 7 C 3.457535 0.000000 8 C 4.224666 2.828979 0.000000 9 H 3.726156 4.654847 2.698003 0.000000 10 C 4.924325 2.432996 1.349876 4.041998 0.000000 11 C 4.610221 1.349266 2.439351 4.874426 1.454108 12 H 4.929641 3.918747 1.089873 2.437268 2.131883 13 H 6.008259 3.391821 2.134618 4.760756 1.089886 14 H 5.568035 2.135577 3.396146 5.932739 2.182931 15 O 2.217457 3.800480 4.260022 3.787505 4.933479 16 S 3.082562 4.303069 3.796142 2.908986 4.691699 17 O 4.332964 4.621315 3.676890 3.269209 4.444816 18 H 2.102320 4.232770 3.452246 1.802529 4.605262 19 H 1.803463 2.699790 4.649772 5.076033 4.866690 11 12 13 14 15 11 C 0.000000 12 H 3.441262 0.000000 13 H 2.182252 2.491296 0.000000 14 H 1.088118 4.306482 2.460483 0.000000 15 O 4.737843 4.869727 5.929860 5.647809 0.000000 16 S 4.912244 4.119091 5.570435 5.877564 1.430490 17 O 4.876431 3.826895 5.119396 5.739392 2.604843 18 H 4.932172 3.713788 5.561547 6.014868 2.813881 19 H 4.042875 5.598569 5.927731 4.763603 2.756613 16 17 18 19 16 S 0.000000 17 O 1.419139 0.000000 18 H 2.593961 3.646237 0.000000 19 H 3.965479 4.963928 3.735702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124959 0.7923483 0.6771341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0963154805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725112465301E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002151642 0.001224707 0.001776048 2 6 0.000771433 0.000397444 0.000524650 3 6 0.000494949 0.000264049 0.000468438 4 6 0.001639003 0.000509225 0.002146712 5 1 0.000069531 0.000003404 0.000015071 6 1 0.000110662 0.000069352 -0.000035115 7 6 0.000623792 0.000093492 0.000204928 8 6 0.000065787 -0.000014362 -0.000051722 9 1 0.000170022 0.000064346 0.000249727 10 6 -0.000044236 -0.000188817 -0.000272965 11 6 0.000154891 -0.000179449 -0.000209292 12 1 -0.000010084 -0.000002665 -0.000017992 13 1 -0.000027114 -0.000025603 -0.000048549 14 1 -0.000006939 -0.000036663 -0.000045200 15 8 -0.003583056 -0.000466126 -0.001380561 16 16 -0.002517742 -0.000914504 -0.003378408 17 8 -0.000482802 -0.000937177 -0.000346106 18 1 0.000084590 0.000027877 0.000045272 19 1 0.000335673 0.000111469 0.000355066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583056 RMS 0.000975387 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= -0.0002826903 Current lowest Hessian eigenvalue = 0.0000091054 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012485732 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.32919 # 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 0.002612 2.078326 0.613547 2 6 0 0.823384 1.027949 0.389929 3 6 0 0.540637 -0.321772 0.920083 4 6 0 -0.570286 -0.600232 1.647619 5 1 0 2.174366 2.182888 -0.880757 6 1 0 -0.836773 2.063831 1.297592 7 6 0 1.997519 1.185623 -0.476349 8 6 0 1.473761 -1.395679 0.557553 9 1 0 -0.805130 -1.600055 1.986693 10 6 0 2.555007 -1.168851 -0.217334 11 6 0 2.823446 0.156113 -0.754434 12 1 0 1.254677 -2.387917 0.951714 13 1 0 3.254682 -1.964627 -0.472205 14 1 0 3.700969 0.275145 -1.386796 15 8 0 -1.823569 1.120964 -0.470373 16 16 0 -2.056011 -0.279354 -0.314344 17 8 0 -1.787456 -1.394948 -1.147555 18 1 0 -1.192543 0.156055 2.108161 19 1 0 0.129673 3.037047 0.127864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351652 0.000000 3 C 2.478690 1.477416 0.000000 4 C 2.927830 2.484970 1.356834 0.000000 5 H 2.638256 2.184875 3.490762 4.655272 0.000000 6 H 1.082910 2.157087 2.780445 2.700142 3.718378 7 C 2.442222 1.467614 2.518882 3.780759 1.090577 8 C 3.773079 2.514968 1.468137 2.449308 3.919914 9 H 4.008549 3.479673 2.140737 1.081559 5.604492 10 C 4.212985 2.862380 2.463524 3.683590 3.437902 11 C 3.677415 2.463720 2.871167 4.226031 2.131919 12 H 4.650737 3.488518 2.186277 2.647752 5.009595 13 H 5.300971 3.950950 3.464604 4.581006 4.305332 14 H 4.575007 3.464674 3.957992 5.312022 2.495211 15 O 2.329455 2.784803 3.099084 3.003185 4.156871 16 S 3.264593 3.239746 2.875446 2.481863 4.927428 17 O 4.285960 3.879532 3.293455 3.150567 5.344916 18 H 2.712451 2.788634 2.154938 1.082253 4.937383 19 H 1.082210 2.141585 3.475366 4.003673 2.434681 6 7 8 9 10 6 H 0.000000 7 C 3.457069 0.000000 8 C 4.225451 2.829558 0.000000 9 H 3.728261 4.656331 2.697695 0.000000 10 C 4.924369 2.433399 1.349443 4.041559 0.000000 11 C 4.609491 1.348843 2.439471 4.874882 1.454670 12 H 4.930706 3.919358 1.089907 2.436127 2.131585 13 H 6.008383 3.391836 2.134428 4.760375 1.089846 14 H 5.567445 2.135328 3.395969 5.933105 2.183116 15 O 2.233486 3.821639 4.273465 3.805040 4.947646 16 S 3.094413 4.313179 3.803377 2.933211 4.697032 17 O 4.341163 4.629892 3.680072 3.290979 4.446731 18 H 2.103142 4.232752 3.452744 1.802433 4.605153 19 H 1.802617 2.698461 4.651910 5.082501 4.867339 11 12 13 14 15 11 C 0.000000 12 H 3.441522 0.000000 13 H 2.182466 2.491333 0.000000 14 H 1.088162 4.306376 2.460128 0.000000 15 O 4.754616 4.879567 5.942181 5.663546 0.000000 16 S 4.918579 4.124270 5.573916 5.882214 1.428028 17 O 4.880651 3.827204 5.118964 5.741886 2.605704 18 H 4.931796 3.714572 5.561779 6.014596 2.824549 19 H 4.041614 5.601303 5.928112 4.761980 2.800788 16 17 18 19 16 S 0.000000 17 O 1.418067 0.000000 18 H 2.608388 3.655026 0.000000 19 H 3.996408 4.994463 3.737639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037488 0.7883273 0.6745103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6848573388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774696595886E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002057057 0.001120711 0.001689610 2 6 0.000812545 0.000400413 0.000547764 3 6 0.000528421 0.000293775 0.000486009 4 6 0.001585917 0.000582507 0.002027867 5 1 0.000076994 0.000004801 0.000024034 6 1 0.000110053 0.000067708 -0.000013366 7 6 0.000679395 0.000095161 0.000254975 8 6 0.000072122 0.000009120 -0.000043747 9 1 0.000164725 0.000072103 0.000240213 10 6 -0.000063121 -0.000198944 -0.000306087 11 6 0.000171842 -0.000186695 -0.000208450 12 1 -0.000011430 0.000000118 -0.000016855 13 1 -0.000032898 -0.000028335 -0.000054565 14 1 -0.000005841 -0.000037145 -0.000045184 15 8 -0.003538697 -0.000443413 -0.001276220 16 16 -0.002519180 -0.000945791 -0.003323101 17 8 -0.000488802 -0.000942997 -0.000368527 18 1 0.000088357 0.000039519 0.000053750 19 1 0.000312542 0.000097383 0.000331879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538697 RMS 0.000955744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010578474 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.59506 # 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 0.016134 2.084871 0.624276 2 6 0 0.828400 1.031006 0.393565 3 6 0 0.543737 -0.319995 0.923539 4 6 0 -0.559767 -0.596293 1.660335 5 1 0 2.180559 2.183421 -0.878549 6 1 0 -0.831458 2.067492 1.297746 7 6 0 2.002259 1.186189 -0.474672 8 6 0 1.474433 -1.395630 0.557164 9 1 0 -0.793519 -1.594653 2.003959 10 6 0 2.554410 -1.170308 -0.219303 11 6 0 2.824578 0.155066 -0.755792 12 1 0 1.253768 -2.387875 0.950504 13 1 0 3.252030 -1.967038 -0.476654 14 1 0 3.700804 0.272280 -1.390357 15 8 0 -1.840625 1.118584 -0.476271 16 16 0 -2.062093 -0.281551 -0.322292 17 8 0 -1.789830 -1.399502 -1.149413 18 1 0 -1.187380 0.160803 2.111618 19 1 0 0.152710 3.047810 0.149926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350420 0.000000 3 C 2.480182 1.478888 0.000000 4 C 2.931504 2.485923 1.355334 0.000000 5 H 2.636841 2.185101 3.491962 4.656407 0.000000 6 H 1.082718 2.155685 2.780520 2.702043 3.717788 7 C 2.441313 1.468285 2.520094 3.781464 1.090587 8 C 3.774258 2.516482 1.468814 2.448243 3.920394 9 H 4.012226 3.481102 2.140166 1.081407 5.606053 10 C 4.213153 2.863651 2.464127 3.682476 3.438294 11 C 3.676424 2.464349 2.871946 4.225636 2.131678 12 H 4.652271 3.489967 2.186550 2.646231 5.010102 13 H 5.301041 3.952155 3.465276 4.579897 4.305331 14 H 4.573950 3.465363 3.958785 5.311648 2.495105 15 O 2.364840 2.808554 3.116755 3.024315 4.179190 16 S 3.288613 3.254260 2.888585 2.507360 4.938179 17 O 4.306777 3.891436 3.302726 3.170628 5.354875 18 H 2.713424 2.787889 2.153941 1.082011 4.937114 19 H 1.082088 2.140892 3.477570 4.008547 2.432510 6 7 8 9 10 6 H 0.000000 7 C 3.456605 0.000000 8 C 4.225968 2.830031 0.000000 9 H 3.729810 4.657582 2.697486 0.000000 10 C 4.924316 2.433754 1.349082 4.041236 0.000000 11 C 4.608795 1.348499 2.439550 4.875281 1.455139 12 H 4.931435 3.919860 1.089936 2.435232 2.131334 13 H 6.008394 3.391868 2.134277 4.760102 1.089808 14 H 5.566874 2.135126 3.395805 5.933444 2.183265 15 O 2.250774 3.843479 4.287058 3.822254 4.961994 16 S 3.107570 4.323938 3.810725 2.957188 4.702403 17 O 4.350530 4.639074 3.683453 3.312774 4.448601 18 H 2.103457 4.232506 3.453122 1.802316 4.605001 19 H 1.801972 2.697516 4.653704 5.087755 4.867958 11 12 13 14 15 11 C 0.000000 12 H 3.441721 0.000000 13 H 2.182650 2.491372 0.000000 14 H 1.088202 4.306279 2.459837 0.000000 15 O 4.771857 4.889398 5.954510 5.679719 0.000000 16 S 4.925252 4.129352 5.577149 5.887145 1.425881 17 O 4.885118 3.827534 5.118110 5.744559 2.607001 18 H 4.931316 3.715259 5.561943 6.014199 2.835708 19 H 4.040690 5.603565 5.928498 4.760779 2.843839 16 17 18 19 16 S 0.000000 17 O 1.417064 0.000000 18 H 2.623874 3.664944 0.000000 19 H 4.026536 5.023975 3.738835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952231 0.7842260 0.6718161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2729850455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822376986122E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001917813 0.001003534 0.001561338 2 6 0.000835368 0.000392080 0.000555445 3 6 0.000549936 0.000314297 0.000490777 4 6 0.001489350 0.000631218 0.001861531 5 1 0.000082760 0.000006073 0.000032228 6 1 0.000107869 0.000064465 0.000004564 7 6 0.000717215 0.000096682 0.000296562 8 6 0.000074089 0.000029413 -0.000034550 9 1 0.000153622 0.000076524 0.000222891 10 6 -0.000081853 -0.000203056 -0.000330915 11 6 0.000185063 -0.000187940 -0.000199215 12 1 -0.000012374 0.000002595 -0.000015292 13 1 -0.000038033 -0.000029926 -0.000059100 14 1 -0.000004217 -0.000036576 -0.000043259 15 8 -0.003411735 -0.000422646 -0.001150067 16 16 -0.002455851 -0.000956437 -0.003166433 17 8 -0.000481122 -0.000912020 -0.000384702 18 1 0.000089575 0.000048352 0.000058829 19 1 0.000282525 0.000083367 0.000299368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411735 RMS 0.000913064 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 = 0.000000231 at pt 33 Maximum DWI gradient std dev = 0.009191304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.86092 # 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 0.029322 2.091075 0.634697 2 6 0 0.833906 1.034078 0.397430 3 6 0 0.547223 -0.317947 0.927151 4 6 0 -0.549455 -0.591841 1.672627 5 1 0 2.187542 2.184108 -0.875593 6 1 0 -0.825340 2.071300 1.298846 7 6 0 2.007456 1.186829 -0.472609 8 6 0 1.475111 -1.395445 0.556838 9 1 0 -0.782161 -1.588699 2.020841 10 6 0 2.553677 -1.171840 -0.221559 11 6 0 2.825880 0.153913 -0.757148 12 1 0 1.252742 -2.387668 0.949344 13 1 0 3.248869 -1.969732 -0.481717 14 1 0 3.700784 0.269297 -1.393930 15 8 0 -1.857929 1.116237 -0.481869 16 16 0 -2.068337 -0.283933 -0.330233 17 8 0 -1.792285 -1.404110 -1.151458 18 1 0 -1.181562 0.166127 2.115567 19 1 0 0.174714 3.057742 0.170935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349405 0.000000 3 C 2.481358 1.480123 0.000000 4 C 2.934334 2.486650 1.354051 0.000000 5 H 2.635820 2.185289 3.492966 4.657303 0.000000 6 H 1.082558 2.154409 2.780394 2.703358 3.717307 7 C 2.440657 1.468851 2.521104 3.781997 1.090592 8 C 3.775207 2.517765 1.469391 2.447372 3.920793 9 H 4.015051 3.482255 2.139680 1.081264 5.607365 10 C 4.213331 2.864758 2.464656 3.681544 3.438633 11 C 3.675673 2.464894 2.872594 4.225262 2.131477 12 H 4.653482 3.491186 2.186777 2.645003 5.010527 13 H 5.301133 3.953204 3.465861 4.578978 4.305338 14 H 4.573164 3.465956 3.959447 5.311295 2.495009 15 O 2.399739 2.833001 3.134802 3.044913 4.202524 16 S 3.312390 3.269505 2.902297 2.532442 4.949864 17 O 4.327230 3.903933 3.312651 3.190590 5.365671 18 H 2.713787 2.787014 2.152988 1.081791 4.936613 19 H 1.081971 2.140339 3.479354 4.012351 2.431036 6 7 8 9 10 6 H 0.000000 7 C 3.456165 0.000000 8 C 4.226224 2.830423 0.000000 9 H 3.730782 4.658628 2.697393 0.000000 10 C 4.924160 2.434071 1.348780 4.041033 0.000000 11 C 4.608134 1.348219 2.439600 4.875642 1.455531 12 H 4.931832 3.920277 1.089961 2.434602 2.131123 13 H 6.008288 3.391912 2.134155 4.759956 1.089773 14 H 5.566332 2.134960 3.395657 5.933768 2.183388 15 O 2.269213 3.866041 4.300769 3.838948 4.976478 16 S 3.121868 4.335378 3.818164 2.980640 4.707781 17 O 4.360899 4.648853 3.687034 3.334352 4.450398 18 H 2.103238 4.232059 3.453412 1.802195 4.604816 19 H 1.801488 2.696926 4.655194 5.091874 4.868561 11 12 13 14 15 11 C 0.000000 12 H 3.441877 0.000000 13 H 2.182808 2.491411 0.000000 14 H 1.088237 4.306194 2.459596 0.000000 15 O 4.789564 4.899183 5.966791 5.696354 0.000000 16 S 4.932274 4.134318 5.580102 5.892391 1.423988 17 O 4.889822 3.827916 5.116806 5.747424 2.608603 18 H 4.930744 3.715882 5.562058 6.013694 2.847255 19 H 4.040080 5.605404 5.928902 4.759978 2.885694 16 17 18 19 16 S 0.000000 17 O 1.416125 0.000000 18 H 2.640240 3.675878 0.000000 19 H 4.055767 5.052319 3.739320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869478 0.7800535 0.6690521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8617053811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000502 0.000229 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867292479393E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.22D-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 0.001759456 0.000888006 0.001410862 2 6 0.000841615 0.000377204 0.000550678 3 6 0.000559314 0.000325937 0.000485040 4 6 0.001369269 0.000656116 0.001673227 5 1 0.000086875 0.000007019 0.000039218 6 1 0.000104150 0.000060482 0.000017984 7 6 0.000739947 0.000097505 0.000328723 8 6 0.000072616 0.000045575 -0.000026209 9 1 0.000139085 0.000077827 0.000201098 10 6 -0.000098991 -0.000202374 -0.000346745 11 6 0.000194891 -0.000184032 -0.000183521 12 1 -0.000013039 0.000004652 -0.000013665 13 1 -0.000042311 -0.000030429 -0.000062042 14 1 -0.000002257 -0.000035258 -0.000039970 15 8 -0.003234882 -0.000406542 -0.001018722 16 16 -0.002351360 -0.000951979 -0.002942901 17 8 -0.000463403 -0.000855057 -0.000396869 18 1 0.000088526 0.000054456 0.000061063 19 1 0.000250498 0.000070892 0.000262750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234882 RMS 0.000856915 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008116900 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 2.12679 # 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 0.042220 2.096990 0.644756 2 6 0 0.839889 1.037190 0.401515 3 6 0 0.551071 -0.315642 0.930919 4 6 0 -0.539370 -0.586928 1.684453 5 1 0 2.195357 2.184956 -0.871869 6 1 0 -0.818517 2.075246 1.300734 7 6 0 2.013133 1.187550 -0.470158 8 6 0 1.475786 -1.395136 0.556564 9 1 0 -0.771196 -1.582272 2.037140 10 6 0 2.552795 -1.173448 -0.224096 11 6 0 2.827367 0.152670 -0.758474 12 1 0 1.251587 -2.387305 0.948225 13 1 0 3.245187 -1.972699 -0.487390 14 1 0 3.700951 0.266207 -1.397451 15 8 0 -1.875486 1.113862 -0.487181 16 16 0 -2.074739 -0.286507 -0.338101 17 8 0 -1.794810 -1.408708 -1.153719 18 1 0 -1.175174 0.171997 2.119922 19 1 0 0.195678 3.066902 0.190729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348561 0.000000 3 C 2.482259 1.481161 0.000000 4 C 2.936433 2.487176 1.352949 0.000000 5 H 2.635125 2.185444 3.493810 4.657989 0.000000 6 H 1.082427 2.153245 2.780086 2.704133 3.716944 7 C 2.440207 1.469327 2.521950 3.782380 1.090594 8 C 3.775955 2.518852 1.469880 2.446669 3.921131 9 H 4.017132 3.483166 2.139268 1.081129 5.608456 10 C 4.213509 2.865721 2.465115 3.680768 3.438931 11 C 3.675116 2.465364 2.873132 4.224904 2.131310 12 H 4.654414 3.492213 2.186964 2.644034 5.010890 13 H 5.301238 3.954117 3.466368 4.578224 4.305353 14 H 4.572601 3.466463 3.960000 5.310960 2.494924 15 O 2.434219 2.858132 3.153200 3.064945 4.226936 16 S 3.335953 3.285462 2.916528 2.557017 4.962535 17 O 4.347311 3.916989 3.323201 3.210401 5.377293 18 H 2.713625 2.786029 2.152078 1.081595 4.935919 19 H 1.081859 2.139900 3.480774 4.015219 2.430156 6 7 8 9 10 6 H 0.000000 7 C 3.455764 0.000000 8 C 4.226248 2.830755 0.000000 9 H 3.731216 4.659501 2.697416 0.000000 10 C 4.923908 2.434357 1.348527 4.040946 0.000000 11 C 4.607505 1.347991 2.439631 4.875975 1.455863 12 H 4.931933 3.920632 1.089983 2.434229 2.130946 13 H 6.008073 3.391966 2.134057 4.759939 1.089740 14 H 5.565825 2.134824 3.395526 5.934087 2.183490 15 O 2.288685 3.889354 4.314568 3.854970 4.991060 16 S 3.137156 4.347525 3.825664 3.003332 4.713145 17 O 4.372118 4.659210 3.690806 3.355517 4.452103 18 H 2.102530 4.231449 3.453633 1.802085 4.604606 19 H 1.801134 2.696642 4.656426 5.094988 4.869153 11 12 13 14 15 11 C 0.000000 12 H 3.442002 0.000000 13 H 2.182946 2.491451 0.000000 14 H 1.088270 4.306124 2.459397 0.000000 15 O 4.807735 4.908885 5.978976 5.713472 0.000000 16 S 4.939658 4.139135 5.582754 5.897991 1.422308 17 O 4.894756 3.828362 5.115042 5.750489 2.610391 18 H 4.930098 3.716460 5.562139 6.013100 2.859114 19 H 4.039743 5.606882 5.929329 4.759532 2.926371 16 17 18 19 16 S 0.000000 17 O 1.415248 0.000000 18 H 2.657314 3.687723 0.000000 19 H 4.084092 5.079436 3.739184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789455 0.7758193 0.6662184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4517919937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909006411018E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.81D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001598077 0.000782333 0.001252243 2 6 0.000833376 0.000358709 0.000535739 3 6 0.000557033 0.000329656 0.000470094 4 6 0.001239468 0.000660116 0.001480249 5 1 0.000089419 0.000007506 0.000044777 6 1 0.000099240 0.000056423 0.000026916 7 6 0.000749879 0.000097129 0.000351460 8 6 0.000068218 0.000057600 -0.000020250 9 1 0.000123051 0.000076521 0.000177459 10 6 -0.000113173 -0.000197776 -0.000353413 11 6 0.000201942 -0.000176111 -0.000163016 12 1 -0.000013557 0.000006270 -0.000012263 13 1 -0.000045580 -0.000029941 -0.000063330 14 1 -0.000000113 -0.000033429 -0.000035779 15 8 -0.003031059 -0.000394972 -0.000891801 16 16 -0.002222843 -0.000936763 -0.002679855 17 8 -0.000438665 -0.000781759 -0.000406163 18 1 0.000085681 0.000058037 0.000061107 19 1 0.000219607 0.000060452 0.000225827 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031059 RMS 0.000794023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007261532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 2.39266 # 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 0.054878 2.102677 0.654400 2 6 0 0.846328 1.040357 0.405800 3 6 0 0.555247 -0.313094 0.934828 4 6 0 -0.529535 -0.581614 1.695780 5 1 0 2.204027 2.185965 -0.867375 6 1 0 -0.811082 2.079350 1.303237 7 6 0 2.019302 1.188354 -0.467321 8 6 0 1.476442 -1.394714 0.556323 9 1 0 -0.760724 -1.575458 2.052700 10 6 0 2.551759 -1.175126 -0.226893 11 6 0 2.829053 0.151352 -0.759738 12 1 0 1.250286 -2.386801 0.947120 13 1 0 3.240993 -1.975919 -0.493642 14 1 0 3.701348 0.263021 -1.400851 15 8 0 -1.893296 1.111404 -0.492219 16 16 0 -2.081294 -0.289280 -0.345826 17 8 0 -1.797392 -1.413234 -1.156225 18 1 0 -1.168298 0.178361 2.124607 19 1 0 0.215664 3.075378 0.209213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347858 0.000000 3 C 2.482934 1.482035 0.000000 4 C 2.937930 2.487536 1.352000 0.000000 5 H 2.634687 2.185575 3.494525 4.658499 0.000000 6 H 1.082322 2.152187 2.779635 2.704457 3.716693 7 C 2.439919 1.469732 2.522662 3.782640 1.090593 8 C 3.776535 2.519777 1.470296 2.446107 3.921423 9 H 4.018598 3.483875 2.138921 1.081003 5.609357 10 C 4.213679 2.866559 2.465513 3.680122 3.439195 11 C 3.674711 2.465767 2.873579 4.224561 2.131171 12 H 4.655115 3.493082 2.187119 2.643285 5.011207 13 H 5.301347 3.954913 3.466806 4.577612 4.305375 14 H 4.572213 3.466897 3.960461 5.310640 2.494851 15 O 2.468347 2.883925 3.171911 3.084395 4.252467 16 S 3.359337 3.302098 2.931209 2.581002 4.976226 17 O 4.367025 3.930559 3.334325 3.230014 5.389715 18 H 2.713054 2.784969 2.151211 1.081421 4.935079 19 H 1.081753 2.139555 3.481892 4.017312 2.429750 6 7 8 9 10 6 H 0.000000 7 C 3.455405 0.000000 8 C 4.226082 2.831040 0.000000 9 H 3.731200 4.660226 2.697541 0.000000 10 C 4.923577 2.434616 1.348315 4.040959 0.000000 11 C 4.606910 1.347805 2.439650 4.876287 1.456145 12 H 4.931791 3.920939 1.090002 2.434080 2.130796 13 H 6.007769 3.392027 2.133978 4.760038 1.089710 14 H 5.565354 2.134713 3.395412 5.934400 2.183575 15 O 2.309062 3.913433 4.328418 3.870214 5.005710 16 S 3.153293 4.360395 3.833190 3.025075 4.718479 17 O 4.384052 4.670118 3.694748 3.376122 4.453703 18 H 2.101431 4.230717 3.453799 1.801990 4.604379 19 H 1.800880 2.696602 4.657443 5.097259 4.869734 11 12 13 14 15 11 C 0.000000 12 H 3.442105 0.000000 13 H 2.183068 2.491492 0.000000 14 H 1.088299 4.306068 2.459229 0.000000 15 O 4.826369 4.918459 5.991034 5.731091 0.000000 16 S 4.947421 4.143757 5.585099 5.903987 1.420807 17 O 4.899911 3.828868 5.112823 5.753765 2.612260 18 H 4.929400 3.716999 5.562193 6.012443 2.871231 19 H 4.039628 5.608061 5.929774 4.759375 2.965958 16 17 18 19 16 S 0.000000 17 O 1.414433 0.000000 18 H 2.674937 3.700378 0.000000 19 H 4.111570 5.105336 3.738555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712350 0.7715333 0.6633148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0438667471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 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) = -0.947367348658E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.08D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443305 0.000690003 0.001095417 2 6 0.000813019 0.000338400 0.000512552 3 6 0.000544150 0.000326750 0.000446979 4 6 0.001109237 0.000647370 0.001293730 5 1 0.000090505 0.000007466 0.000048837 6 1 0.000093569 0.000052677 0.000031898 7 6 0.000749039 0.000095249 0.000365232 8 6 0.000061173 0.000065910 -0.000017636 9 1 0.000106948 0.000073268 0.000153878 10 6 -0.000123370 -0.000189957 -0.000351307 11 6 0.000206988 -0.000165337 -0.000139073 12 1 -0.000014077 0.000007478 -0.000011283 13 1 -0.000047752 -0.000028605 -0.000062993 14 1 0.000002124 -0.000031283 -0.000031040 15 8 -0.002816235 -0.000386739 -0.000774146 16 16 -0.002082260 -0.000913988 -0.002398914 17 8 -0.000409515 -0.000700098 -0.000412796 18 1 0.000081565 0.000059457 0.000059570 19 1 0.000191585 0.000051978 0.000191095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816235 RMS 0.000729052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006588016 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 2.65853 # 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 0.067344 2.108199 0.663586 2 6 0 0.853194 1.043591 0.410255 3 6 0 0.559707 -0.310321 0.938840 4 6 0 -0.519965 -0.575957 1.706584 5 1 0 2.213562 2.187123 -0.862128 6 1 0 -0.803119 2.083647 1.306182 7 6 0 2.025969 1.189239 -0.464108 8 6 0 1.477060 -1.394190 0.556087 9 1 0 -0.750811 -1.568342 2.067406 10 6 0 2.550574 -1.176866 -0.229919 11 6 0 2.830959 0.149974 -0.760902 12 1 0 1.248804 -2.386169 0.945981 13 1 0 3.236314 -1.979364 -0.500410 14 1 0 3.702023 0.259753 -1.404058 15 8 0 -1.911353 1.108821 -0.496994 16 16 0 -2.087997 -0.292262 -0.353341 17 8 0 -1.800018 -1.417636 -1.159001 18 1 0 -1.161008 0.185159 2.129562 19 1 0 0.234787 3.083270 0.226351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347266 0.000000 3 C 2.483430 1.482773 0.000000 4 C 2.938957 2.487764 1.351179 0.000000 5 H 2.634442 2.185686 3.495132 4.658869 0.000000 6 H 1.082237 2.151226 2.779086 2.704440 3.716536 7 C 2.439753 1.470076 2.523265 3.782803 1.090589 8 C 3.776980 2.520566 1.470649 2.445660 3.921679 9 H 4.019583 3.484420 2.138630 1.080884 5.610098 10 C 4.213838 2.867290 2.465857 3.679584 3.439431 11 C 3.674422 2.466113 2.873948 4.224233 2.131056 12 H 4.655635 3.493818 2.187247 2.642712 5.011488 13 H 5.301455 3.955607 3.467185 4.577117 4.305401 14 H 4.571958 3.467270 3.960847 5.310338 2.494787 15 O 2.502187 2.910340 3.190881 3.103256 4.279133 16 S 3.382580 3.319366 2.946251 2.604323 4.990954 17 O 4.386386 3.944584 3.345951 3.249391 5.402893 18 H 2.712197 2.783870 2.150390 1.081270 4.934145 19 H 1.081654 2.139284 3.482768 4.018791 2.429695 6 7 8 9 10 6 H 0.000000 7 C 3.455087 0.000000 8 C 4.225779 2.831289 0.000000 9 H 3.730848 4.660829 2.697744 0.000000 10 C 4.923191 2.434852 1.348135 4.041052 0.000000 11 C 4.606348 1.347652 2.439660 4.876578 1.456387 12 H 4.931469 3.921208 1.090018 2.434111 2.130671 13 H 6.007400 3.392093 2.133914 4.760229 1.089682 14 H 5.564916 2.134621 3.395314 5.934706 2.183646 15 O 2.330217 3.938280 4.342279 3.884612 5.020407 16 S 3.170154 4.373995 3.840694 3.045729 4.723780 17 O 4.396581 4.681544 3.698826 3.396064 4.455201 18 H 2.100070 4.229907 3.453921 1.801914 4.604140 19 H 1.800702 2.696742 4.658284 5.098861 4.870299 11 12 13 14 15 11 C 0.000000 12 H 3.442191 0.000000 13 H 2.183175 2.491531 0.000000 14 H 1.088327 4.306027 2.459088 0.000000 15 O 4.845467 4.927852 6.002947 5.749233 0.000000 16 S 4.955583 4.148123 5.587148 5.910420 1.419463 17 O 4.905286 3.829402 5.110178 5.757269 2.614123 18 H 4.928672 3.717497 5.562225 6.011747 2.883568 19 H 4.039678 5.608998 5.930228 4.759434 3.004595 16 17 18 19 16 S 0.000000 17 O 1.413678 0.000000 18 H 2.692963 3.713750 0.000000 19 H 4.138307 5.130086 3.737579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638331 0.7672053 0.6603416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6384730793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000504 0.000239 0.000367 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982409096622E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001300258 0.000611471 0.000947116 2 6 0.000783066 0.000317359 0.000482847 3 6 0.000522255 0.000318583 0.000416939 4 6 0.000984553 0.000622508 0.001120241 5 1 0.000090275 0.000006905 0.000051431 6 1 0.000087543 0.000049388 0.000033754 7 6 0.000739254 0.000091821 0.000370771 8 6 0.000051692 0.000071046 -0.000018770 9 1 0.000091715 0.000068762 0.000131617 10 6 -0.000129016 -0.000179554 -0.000341340 11 6 0.000210824 -0.000152789 -0.000112835 12 1 -0.000014694 0.000008332 -0.000010844 13 1 -0.000048798 -0.000026596 -0.000061166 14 1 0.000004417 -0.000028972 -0.000026006 15 8 -0.002601310 -0.000380378 -0.000667540 16 16 -0.001937692 -0.000885788 -0.002116625 17 8 -0.000378127 -0.000616421 -0.000416517 18 1 0.000076635 0.000059173 0.000056964 19 1 0.000167151 0.000045152 0.000159964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601310 RMS 0.000665139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006085741 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 2.92440 # 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 0.079667 2.113614 0.672283 2 6 0 0.860450 1.046898 0.414837 3 6 0 0.564399 -0.307342 0.942907 4 6 0 -0.510673 -0.570015 1.716847 5 1 0 2.223952 2.188412 -0.856168 6 1 0 -0.794701 2.088177 1.309405 7 6 0 2.033132 1.190196 -0.460535 8 6 0 1.477609 -1.393573 0.555815 9 1 0 -0.741493 -1.561000 2.081190 10 6 0 2.549257 -1.178655 -0.233130 11 6 0 2.833110 0.148551 -0.761924 12 1 0 1.247098 -2.385425 0.944744 13 1 0 3.231199 -1.983001 -0.507604 14 1 0 3.703031 0.256419 -1.406990 15 8 0 -1.929653 1.106080 -0.501510 16 16 0 -2.094841 -0.295459 -0.360589 17 8 0 -1.802674 -1.421869 -1.162066 18 1 0 -1.153371 0.192331 2.134733 19 1 0 0.253187 3.090681 0.242160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346767 0.000000 3 C 2.483793 1.483399 0.000000 4 C 2.939639 2.487894 1.350467 0.000000 5 H 2.634334 2.185783 3.495652 4.659132 0.000000 6 H 1.082169 2.150358 2.778486 2.704195 3.716453 7 C 2.439672 1.470372 2.523777 3.782893 1.090584 8 C 3.777322 2.521242 1.470949 2.445304 3.921905 9 H 4.020212 3.484836 2.138387 1.080775 5.610707 10 C 4.213986 2.867929 2.466153 3.679134 3.439642 11 C 3.674217 2.466411 2.874254 4.223923 2.130960 12 H 4.656016 3.494445 2.187353 2.642275 5.011738 13 H 5.301560 3.956215 3.467512 4.576715 4.305430 14 H 4.571796 3.467590 3.961169 5.310053 2.494730 15 O 2.535800 2.937324 3.210046 3.121523 4.306932 16 S 3.405722 3.337207 2.961554 2.626920 5.006715 17 O 4.405415 3.958998 3.357993 3.268495 5.416773 18 H 2.711175 2.782768 2.149617 1.081139 4.933167 19 H 1.081562 2.139073 3.483455 4.019811 2.429882 6 7 8 9 10 6 H 0.000000 7 C 3.454808 0.000000 8 C 4.225385 2.831508 0.000000 9 H 3.730279 4.661329 2.698002 0.000000 10 C 4.922770 2.435067 1.347981 4.041200 0.000000 11 C 4.605819 1.347526 2.439664 4.876848 1.456595 12 H 4.931029 3.921444 1.090033 2.434272 2.130563 13 H 6.006986 3.392162 2.133861 4.760485 1.089657 14 H 5.564507 2.134545 3.395229 5.934998 2.183707 15 O 2.352030 3.963889 4.356103 3.898125 5.035144 16 S 3.187626 4.388316 3.848123 3.065196 4.729051 17 O 4.409604 4.693446 3.702995 3.415285 4.456610 18 H 2.098581 4.229060 3.454002 1.801855 4.603893 19 H 1.800582 2.697003 4.658982 5.099956 4.870838 11 12 13 14 15 11 C 0.000000 12 H 3.442264 0.000000 13 H 2.183270 2.491569 0.000000 14 H 1.088352 4.305996 2.458968 0.000000 15 O 4.865037 4.937004 6.014719 5.767924 0.000000 16 S 4.964163 4.152157 5.588928 5.917334 1.418258 17 O 4.910888 3.829908 5.107158 5.761026 2.615910 18 H 4.927937 3.717951 5.562236 6.011036 2.896088 19 H 4.039840 5.609743 5.930678 4.759638 3.042446 16 17 18 19 16 S 0.000000 17 O 1.412986 0.000000 18 H 2.711260 3.727750 0.000000 19 H 4.164431 5.153787 3.736398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567561 0.7628455 0.6572994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2361234091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000504 0.000243 0.000353 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101427949821E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001171061 0.000545385 0.000811487 2 6 0.000746008 0.000296292 0.000448318 3 6 0.000493302 0.000306468 0.000381530 4 6 0.000868884 0.000589948 0.000963089 5 1 0.000088893 0.000005888 0.000052667 6 1 0.000081487 0.000046535 0.000033370 7 6 0.000722194 0.000087006 0.000369002 8 6 0.000040078 0.000073559 -0.000023515 9 1 0.000077882 0.000063624 0.000111392 10 6 -0.000130010 -0.000167211 -0.000324834 11 6 0.000214121 -0.000139378 -0.000085285 12 1 -0.000015466 0.000008897 -0.000010984 13 1 -0.000048764 -0.000024114 -0.000058097 14 1 0.000006744 -0.000026617 -0.000020868 15 8 -0.002393428 -0.000374647 -0.000571981 16 16 -0.001794355 -0.000853584 -0.001845135 17 8 -0.000346293 -0.000535306 -0.000416852 18 1 0.000071320 0.000057649 0.000053679 19 1 0.000146340 0.000039605 0.000133020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393428 RMS 0.000604283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005753120 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.19026 # 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 0.091892 2.118973 0.680474 2 6 0 0.868052 1.050279 0.419497 3 6 0 0.569263 -0.304177 0.946967 4 6 0 -0.501670 -0.563836 1.726560 5 1 0 2.235170 2.189808 -0.849554 6 1 0 -0.785891 2.092976 1.312767 7 6 0 2.040778 1.191218 -0.456629 8 6 0 1.478059 -1.392874 0.555464 9 1 0 -0.732784 -1.553492 2.094015 10 6 0 2.547833 -1.180476 -0.236477 11 6 0 2.835536 0.147097 -0.762756 12 1 0 1.245112 -2.384589 0.943327 13 1 0 3.225714 -1.986790 -0.515116 14 1 0 3.704432 0.253036 -1.409561 15 8 0 -1.948190 1.103155 -0.505766 16 16 0 -2.101817 -0.298873 -0.367518 17 8 0 -1.805348 -1.425900 -1.165429 18 1 0 -1.145446 0.199824 2.140072 19 1 0 0.271014 3.097708 0.256698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346343 0.000000 3 C 2.484061 1.483931 0.000000 4 C 2.940081 2.487955 1.349847 0.000000 5 H 2.634320 2.185870 3.496097 4.659315 0.000000 6 H 1.082116 2.149576 2.777876 2.703822 3.716425 7 C 2.439650 1.470628 2.524212 3.782932 1.090578 8 C 3.777586 2.521823 1.471205 2.445015 3.922104 9 H 4.020595 3.485155 2.138184 1.080673 5.611207 10 C 4.214121 2.868490 2.466410 3.678754 3.439831 11 C 3.674070 2.466668 2.874507 4.223632 2.130878 12 H 4.656295 3.494981 2.187441 2.641940 5.011960 13 H 5.301657 3.956748 3.467795 4.576385 4.305461 14 H 4.571697 3.467867 3.961439 5.309787 2.494679 15 O 2.569238 2.964815 3.229332 3.139197 4.335839 16 S 3.428794 3.355552 2.977007 2.648743 5.023480 17 O 4.424139 3.973729 3.370350 3.287299 5.431290 18 H 2.710086 2.781695 2.148894 1.081026 4.932187 19 H 1.081476 2.138907 3.483998 4.020502 2.430223 6 7 8 9 10 6 H 0.000000 7 C 3.454561 0.000000 8 C 4.224941 2.831698 0.000000 9 H 3.729597 4.661745 2.698289 0.000000 10 C 4.922333 2.435263 1.347850 4.041383 0.000000 11 C 4.605320 1.347420 2.439663 4.877094 1.456775 12 H 4.930522 3.921653 1.090047 2.434518 2.130471 13 H 6.006548 3.392230 2.133817 4.760779 1.089635 14 H 5.564122 2.134481 3.395156 5.935274 2.183760 15 O 2.374394 3.990243 4.369845 3.910734 5.049921 16 S 3.205614 4.403341 3.855418 3.083418 4.734305 17 O 4.423035 4.705783 3.707199 3.433752 4.457956 18 H 2.097078 4.228209 3.454048 1.801812 4.603643 19 H 1.800504 2.697333 4.659564 5.100686 4.871343 11 12 13 14 15 11 C 0.000000 12 H 3.442325 0.000000 13 H 2.183355 2.491603 0.000000 14 H 1.088375 4.305973 2.458866 0.000000 15 O 4.885091 4.945847 6.026369 5.787200 0.000000 16 S 4.973184 4.155774 5.590477 5.924777 1.417179 17 O 4.916734 3.830305 5.103831 5.765076 2.617571 18 H 4.927211 3.718355 5.562225 6.010329 2.908756 19 H 4.040069 5.610339 5.931110 4.759930 3.079684 16 17 18 19 16 S 0.000000 17 O 1.412355 0.000000 18 H 2.729717 3.742297 0.000000 19 H 4.190075 5.176558 3.735129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500203 0.7584635 0.6541894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8373323452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104319054818E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055915 0.000489663 0.000690570 2 6 0.000704196 0.000275636 0.000410607 3 6 0.000459349 0.000291615 0.000342531 4 6 0.000763944 0.000553387 0.000823343 5 1 0.000086544 0.000004522 0.000052729 6 1 0.000075606 0.000044006 0.000031536 7 6 0.000699387 0.000081138 0.000361085 8 6 0.000026858 0.000073959 -0.000031275 9 1 0.000065661 0.000058347 0.000093501 10 6 -0.000126714 -0.000153575 -0.000303411 11 6 0.000217306 -0.000125861 -0.000057347 12 1 -0.000016395 0.000009246 -0.000011651 13 1 -0.000047747 -0.000021358 -0.000054086 14 1 0.000009101 -0.000024307 -0.000015760 15 8 -0.002196918 -0.000368613 -0.000486612 16 16 -0.001655507 -0.000818295 -0.001592647 17 8 -0.000315363 -0.000459820 -0.000413398 18 1 0.000065947 0.000055301 0.000050002 19 1 0.000128829 0.000035008 0.000110282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196918 RMS 0.000547636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005582019 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.45613 # 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 0.104058 2.124318 0.688153 2 6 0 0.875957 1.053730 0.424179 3 6 0 0.574240 -0.300847 0.950952 4 6 0 -0.492962 -0.557458 1.735719 5 1 0 2.247173 2.191281 -0.842358 6 1 0 -0.776737 2.098067 1.316159 7 6 0 2.048891 1.192291 -0.452423 8 6 0 1.478374 -1.392104 0.554982 9 1 0 -0.724682 -1.545861 2.105876 10 6 0 2.546333 -1.182315 -0.239904 11 6 0 2.838269 0.145626 -0.763351 12 1 0 1.242783 -2.383680 0.941639 13 1 0 3.219938 -1.990691 -0.522824 14 1 0 3.706292 0.249621 -1.411679 15 8 0 -1.966955 1.100032 -0.509749 16 16 0 -2.108913 -0.302503 -0.374093 17 8 0 -1.808033 -1.429707 -1.169090 18 1 0 -1.137281 0.207596 2.145538 19 1 0 0.288407 3.104435 0.270051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345982 0.000000 3 C 2.484263 1.484386 0.000000 4 C 2.940365 2.487971 1.349306 0.000000 5 H 2.634367 2.185949 3.496479 4.659440 0.000000 6 H 1.082072 2.148875 2.777284 2.703400 3.716439 7 C 2.439664 1.470853 2.524583 3.782936 1.090571 8 C 3.777791 2.522325 1.471425 2.444777 3.922278 9 H 4.020817 3.485402 2.138015 1.080580 5.611617 10 C 4.214240 2.868983 2.466632 3.678430 3.440000 11 C 3.673962 2.466891 2.874717 4.223360 2.130808 12 H 4.656500 3.495442 2.187516 2.641677 5.012156 13 H 5.301742 3.957216 3.468040 4.576111 4.305492 14 H 4.571637 3.468107 3.961665 5.309541 2.494633 15 O 2.602543 2.992744 3.248659 3.156272 4.365814 16 S 3.451821 3.374323 2.992501 2.669758 5.041202 17 O 4.442582 3.988705 3.382917 3.305774 5.446375 18 H 2.709007 2.780673 2.148222 1.080929 4.931233 19 H 1.081398 2.138775 3.484433 4.020967 2.430653 6 7 8 9 10 6 H 0.000000 7 C 3.454343 0.000000 8 C 4.224477 2.831865 0.000000 9 H 3.728884 4.662090 2.698586 0.000000 10 C 4.921893 2.435441 1.347736 4.041583 0.000000 11 C 4.604851 1.347332 2.439658 4.877316 1.456932 12 H 4.929988 3.921835 1.090059 2.434811 2.130390 13 H 6.006098 3.392297 2.133780 4.761089 1.089614 14 H 5.563758 2.134426 3.395091 5.935528 2.183805 15 O 2.397213 4.017315 4.383456 3.922434 5.064751 16 S 3.224032 4.419036 3.862517 3.100368 4.739556 17 O 4.436803 4.718511 3.711375 3.451455 4.459271 18 H 2.095648 4.227377 3.454064 1.801784 4.603390 19 H 1.800457 2.697697 4.660050 5.101162 4.871808 11 12 13 14 15 11 C 0.000000 12 H 3.442376 0.000000 13 H 2.183431 2.491633 0.000000 14 H 1.088397 4.305956 2.458781 0.000000 15 O 4.905648 4.954310 6.037930 5.807100 0.000000 16 S 4.982665 4.158883 5.591847 5.932793 1.416213 17 O 4.922846 3.830498 5.100280 5.769469 2.619077 18 H 4.926507 3.718708 5.562192 6.009639 2.921532 19 H 4.040330 5.610817 5.931512 4.760264 3.116469 16 17 18 19 16 S 0.000000 17 O 1.411785 0.000000 18 H 2.748237 3.757316 0.000000 19 H 4.215363 5.198521 3.733860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436422 0.7540686 0.6510134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4426306651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106938425787E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953891 0.000442189 0.000584776 2 6 0.000659685 0.000255673 0.000371346 3 6 0.000422478 0.000275007 0.000301793 4 6 0.000670178 0.000515567 0.000700639 5 1 0.000083423 0.000002941 0.000051820 6 1 0.000070027 0.000041683 0.000028879 7 6 0.000672260 0.000074618 0.000348343 8 6 0.000012661 0.000072751 -0.000041153 9 1 0.000055077 0.000053260 0.000077988 10 6 -0.000119773 -0.000139259 -0.000278773 11 6 0.000220540 -0.000112849 -0.000029881 12 1 -0.000017428 0.000009465 -0.000012740 13 1 -0.000045906 -0.000018511 -0.000049482 14 1 0.000011432 -0.000022116 -0.000010822 15 8 -0.002014015 -0.000361755 -0.000410316 16 16 -0.001523109 -0.000780623 -0.001364007 17 8 -0.000286285 -0.000391604 -0.000405970 18 1 0.000060737 0.000052460 0.000046131 19 1 0.000114127 0.000031102 0.000091430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014015 RMS 0.000495739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005561881 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 = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.72200 # 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 0.116196 2.129677 0.695325 2 6 0 0.884117 1.057245 0.428829 3 6 0 0.579273 -0.297373 0.954796 4 6 0 -0.484550 -0.550910 1.744321 5 1 0 2.259909 2.192801 -0.834662 6 1 0 -0.767282 2.103460 1.319492 7 6 0 2.057446 1.193404 -0.447955 8 6 0 1.478521 -1.391274 0.554322 9 1 0 -0.717177 -1.538139 2.116787 10 6 0 2.544795 -1.184155 -0.243356 11 6 0 2.841343 0.144149 -0.763661 12 1 0 1.240050 -2.382715 0.939587 13 1 0 3.213954 -1.994665 -0.530611 14 1 0 3.708677 0.246192 -1.413255 15 8 0 -1.985943 1.096703 -0.513441 16 16 0 -2.116114 -0.306344 -0.380290 17 8 0 -1.810723 -1.433277 -1.173037 18 1 0 -1.128917 0.215616 2.151086 19 1 0 0.305486 3.110932 0.282319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345672 0.000000 3 C 2.484419 1.484776 0.000000 4 C 2.940550 2.487957 1.348833 0.000000 5 H 2.634454 2.186023 3.496807 4.659523 0.000000 6 H 1.082038 2.148248 2.776727 2.702979 3.716483 7 C 2.439702 1.471050 2.524900 3.782915 1.090563 8 C 3.777950 2.522759 1.471614 2.444578 3.922427 9 H 4.020937 3.485594 2.137875 1.080494 5.611952 10 C 4.214344 2.869417 2.466824 3.678150 3.440150 11 C 3.673879 2.467085 2.874890 4.223108 2.130746 12 H 4.656650 3.495839 2.187581 2.641468 5.012327 13 H 5.301813 3.957628 3.468252 4.575880 4.305521 14 H 4.571602 3.468316 3.961855 5.309313 2.494591 15 O 2.635742 3.021038 3.267950 3.172743 4.396802 16 S 3.474817 3.393441 3.007931 2.689942 5.059818 17 O 4.460766 4.003853 3.395590 3.323896 5.461958 18 H 2.707983 2.779715 2.147599 1.080846 4.930323 19 H 1.081326 2.138670 3.484785 4.021280 2.431128 6 7 8 9 10 6 H 0.000000 7 C 3.454151 0.000000 8 C 4.224013 2.832009 0.000000 9 H 3.728195 4.662377 2.698881 0.000000 10 C 4.921459 2.435602 1.347637 4.041787 0.000000 11 C 4.604411 1.347257 2.439649 4.877514 1.457069 12 H 4.929450 3.921994 1.090070 2.435127 2.130320 13 H 6.005643 3.392363 2.133749 4.761399 1.089594 14 H 5.563413 2.134380 3.395033 5.935758 2.183845 15 O 2.420400 4.045075 4.396892 3.933225 5.079650 16 S 3.242802 4.435361 3.869364 3.116046 4.744826 17 O 4.450840 4.731588 3.715462 3.468397 4.460594 18 H 2.094345 4.226581 3.454054 1.801767 4.603136 19 H 1.800433 2.698070 4.660457 5.101468 4.872229 11 12 13 14 15 11 C 0.000000 12 H 3.442417 0.000000 13 H 2.183501 2.491659 0.000000 14 H 1.088418 4.305943 2.458709 0.000000 15 O 4.926728 4.962325 6.049444 5.827669 0.000000 16 S 4.992624 4.161398 5.593090 5.941423 1.415350 17 O 4.929257 3.830382 5.096591 5.774261 2.620414 18 H 4.925832 3.719013 5.562137 6.008974 2.934367 19 H 4.040600 5.611201 5.931877 4.760611 3.152935 16 17 18 19 16 S 0.000000 17 O 1.411273 0.000000 18 H 2.766743 3.772731 0.000000 19 H 4.240398 5.219793 3.732647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376377 0.7496694 0.6477739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0525628576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109311003508E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000863530 0.000401098 0.000493363 2 6 0.000614202 0.000236563 0.000331999 3 6 0.000384510 0.000257496 0.000261025 4 6 0.000587258 0.000478267 0.000593821 5 1 0.000079728 0.000001271 0.000050191 6 1 0.000064791 0.000039464 0.000025823 7 6 0.000642101 0.000067857 0.000332206 8 6 -0.000001728 0.000070403 -0.000052097 9 1 0.000046019 0.000048549 0.000064708 10 6 -0.000110055 -0.000124802 -0.000252559 11 6 0.000223697 -0.000100790 -0.000003726 12 1 -0.000018485 0.000009634 -0.000014113 13 1 -0.000043424 -0.000015719 -0.000044606 14 1 0.000013673 -0.000020094 -0.000006160 15 8 -0.001845454 -0.000353839 -0.000342037 16 16 -0.001398315 -0.000741062 -0.001161268 17 8 -0.000259604 -0.000331355 -0.000394740 18 1 0.000055826 0.000049356 0.000042200 19 1 0.000101731 0.000027703 0.000075967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845454 RMS 0.000448702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005672678 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 3.98787 # 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 0.128325 2.135067 0.701999 2 6 0 0.892491 1.060816 0.433394 3 6 0 0.584310 -0.293775 0.958436 4 6 0 -0.476436 -0.544215 1.752368 5 1 0 2.273319 2.194340 -0.826543 6 1 0 -0.757567 2.109151 1.322700 7 6 0 2.066417 1.194543 -0.443259 8 6 0 1.478473 -1.390394 0.553436 9 1 0 -0.710253 -1.530344 2.126772 10 6 0 2.543254 -1.185980 -0.246782 11 6 0 2.844787 0.142677 -0.763644 12 1 0 1.236858 -2.381712 0.937088 13 1 0 3.207846 -1.998675 -0.538366 14 1 0 3.711648 0.242763 -1.414207 15 8 0 -2.005140 1.093168 -0.516818 16 16 0 -2.123406 -0.310385 -0.386098 17 8 0 -1.813415 -1.436609 -1.177252 18 1 0 -1.120388 0.223859 2.156675 19 1 0 0.322349 3.117254 0.293603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345405 0.000000 3 C 2.484543 1.485113 0.000000 4 C 2.940674 2.487927 1.348418 0.000000 5 H 2.634570 2.186094 3.497087 4.659573 0.000000 6 H 1.082010 2.147688 2.776216 2.702592 3.716554 7 C 2.439755 1.471226 2.525169 3.782877 1.090555 8 C 3.778074 2.523136 1.471777 2.444407 3.922556 9 H 4.020998 3.485747 2.137758 1.080416 5.612223 10 C 4.214431 2.869800 2.466991 3.677906 3.440284 11 C 3.673812 2.467253 2.875032 4.222874 2.130693 12 H 4.656759 3.496183 2.187637 2.641297 5.012474 13 H 5.301866 3.957988 3.468435 4.575680 4.305550 14 H 4.571581 3.468499 3.962013 5.309103 2.494553 15 O 2.668846 3.049626 3.287132 3.188600 4.428738 16 S 3.497782 3.412827 3.023205 2.709284 5.079255 17 O 4.478706 4.019109 3.408272 3.341639 5.477972 18 H 2.707042 2.778827 2.147025 1.080776 4.929466 19 H 1.081261 2.138585 3.485075 4.021494 2.431622 6 7 8 9 10 6 H 0.000000 7 C 3.453984 0.000000 8 C 4.223560 2.832133 0.000000 9 H 3.727559 4.662614 2.699166 0.000000 10 C 4.921035 2.435748 1.347551 4.041987 0.000000 11 C 4.603999 1.347192 2.439636 4.877686 1.457189 12 H 4.928923 3.922133 1.090081 2.435451 2.130257 13 H 6.005190 3.392425 2.133722 4.761701 1.089576 14 H 5.563088 2.134340 3.394980 5.935963 2.183880 15 O 2.443867 4.073484 4.410112 3.943110 5.094637 16 S 3.261849 4.452268 3.875909 3.130466 4.750136 17 O 4.465085 4.744977 3.719401 3.484584 4.461967 18 H 2.093198 4.225827 3.454022 1.801759 4.602883 19 H 1.800425 2.698437 4.660797 5.101661 4.872604 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183564 2.491681 0.000000 14 H 1.088437 4.305931 2.458649 0.000000 15 O 4.948349 4.969828 6.060956 5.848946 0.000000 16 S 5.003074 4.163243 5.594261 5.950700 1.414580 17 O 4.935997 3.829859 5.092853 5.779512 2.621584 18 H 4.925188 3.719275 5.562060 6.008338 2.947210 19 H 4.040864 5.611509 5.932201 4.760952 3.189187 16 17 18 19 16 S 0.000000 17 O 1.410816 0.000000 18 H 2.785166 3.788470 0.000000 19 H 4.265257 5.240475 3.731523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320215 0.7452739 0.6444741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6676756412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000041 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111461030762E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783191 0.000364924 0.000414900 2 6 0.000569099 0.000218436 0.000293819 3 6 0.000346951 0.000239724 0.000221692 4 6 0.000514396 0.000442479 0.000501337 5 1 0.000075657 -0.000000379 0.000048088 6 1 0.000059886 0.000037281 0.000022614 7 6 0.000610095 0.000061196 0.000314057 8 6 -0.000015527 0.000067339 -0.000063100 9 1 0.000038331 0.000044287 0.000053431 10 6 -0.000098522 -0.000110664 -0.000226175 11 6 0.000226470 -0.000089965 0.000020394 12 1 -0.000019453 0.000009827 -0.000015606 13 1 -0.000040502 -0.000013080 -0.000039731 14 1 0.000015735 -0.000018273 -0.000001867 15 8 -0.001690932 -0.000344852 -0.000280912 16 16 -0.001281757 -0.000700143 -0.000984460 17 8 -0.000235566 -0.000278947 -0.000380113 18 1 0.000051274 0.000046129 0.000038297 19 1 0.000091174 0.000024681 0.000063337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690932 RMS 0.000406361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005892579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 4.25374 # 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 0.140453 2.140496 0.708185 2 6 0 0.901037 1.064432 0.437828 3 6 0 0.589306 -0.290071 0.961821 4 6 0 -0.468619 -0.537394 1.759862 5 1 0 2.287346 2.195875 -0.818071 6 1 0 -0.747635 2.115124 1.325721 7 6 0 2.075778 1.195697 -0.438369 8 6 0 1.478208 -1.389471 0.552290 9 1 0 -0.703892 -1.522489 2.135863 10 6 0 2.541745 -1.187779 -0.250142 11 6 0 2.848629 0.141219 -0.763265 12 1 0 1.233167 -2.380681 0.934072 13 1 0 3.201691 -2.002691 -0.545999 14 1 0 3.715256 0.239345 -1.414468 15 8 0 -2.024535 1.089430 -0.519854 16 16 0 -2.130772 -0.314612 -0.391514 17 8 0 -1.816110 -1.439705 -1.181708 18 1 0 -1.111729 0.232304 2.162261 19 1 0 0.339065 3.123441 0.303996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345174 0.000000 3 C 2.484643 1.485403 0.000000 4 C 2.940763 2.487886 1.348052 0.000000 5 H 2.634706 2.186161 3.497325 4.659597 0.000000 6 H 1.081987 2.147190 2.775751 2.702254 3.716649 7 C 2.439819 1.471383 2.525398 3.782827 1.090546 8 C 3.778168 2.523463 1.471918 2.444259 3.922665 9 H 4.021025 3.485869 2.137660 1.080344 5.612439 10 C 4.214500 2.870136 2.467135 3.677691 3.440404 11 C 3.673757 2.467400 2.875147 4.222656 2.130646 12 H 4.656833 3.496480 2.187688 2.641158 5.012601 13 H 5.301900 3.958303 3.468594 4.575507 4.305578 14 H 4.571569 3.468659 3.962145 5.308908 2.494518 15 O 2.701849 3.078433 3.306138 3.203831 4.461555 16 S 3.520704 3.432410 3.038247 2.727783 5.099438 17 O 4.496406 4.034412 3.420877 3.358977 5.494363 18 H 2.706195 2.778009 2.146498 1.080718 4.928661 19 H 1.081201 2.138514 3.485314 4.021642 2.432121 6 7 8 9 10 6 H 0.000000 7 C 3.453842 0.000000 8 C 4.223122 2.832241 0.000000 9 H 3.726992 4.662808 2.699436 0.000000 10 C 4.920623 2.435880 1.347475 4.042179 0.000000 11 C 4.603616 1.347137 2.439621 4.877835 1.457295 12 H 4.928410 3.922253 1.090092 2.435774 2.130201 13 H 6.004740 3.392484 2.133699 4.761990 1.089560 14 H 5.562784 2.134306 3.394932 5.936142 2.183911 15 O 2.467522 4.102499 4.423082 3.952094 5.109730 16 S 3.281095 4.469709 3.882116 3.143658 4.755505 17 O 4.479469 4.758643 3.723144 3.500022 4.463427 18 H 2.092217 4.225116 3.453974 1.801757 4.602630 19 H 1.800428 2.698792 4.661080 5.101780 4.872934 11 12 13 14 15 11 C 0.000000 12 H 3.442478 0.000000 13 H 2.183622 2.491701 0.000000 14 H 1.088456 4.305920 2.458600 0.000000 15 O 4.970521 4.976766 6.072506 5.870960 0.000000 16 S 5.014022 4.164362 5.595412 5.960650 1.413893 17 O 4.943096 3.828845 5.089145 5.785273 2.622597 18 H 4.924575 3.719500 5.561966 6.007730 2.960003 19 H 4.041114 5.611753 5.932482 4.761280 3.225296 16 17 18 19 16 S 0.000000 17 O 1.410409 0.000000 18 H 2.803450 3.804457 0.000000 19 H 4.289993 5.260646 3.730499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268061 0.7408893 0.6411179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2885016072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000517 0.000267 0.000277 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113411186175E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711256 0.000332575 0.000347619 2 6 0.000525385 0.000201326 0.000257760 3 6 0.000310962 0.000222178 0.000184904 4 6 0.000450590 0.000408639 0.000421534 5 1 0.000071379 -0.000001941 0.000045731 6 1 0.000055279 0.000035101 0.000019382 7 6 0.000577269 0.000054880 0.000295136 8 6 -0.000028037 0.000063913 -0.000073330 9 1 0.000031834 0.000040474 0.000043896 10 6 -0.000086091 -0.000097173 -0.000200715 11 6 0.000228460 -0.000080494 0.000041907 12 1 -0.000020232 0.000010101 -0.000017082 13 1 -0.000037329 -0.000010657 -0.000035063 14 1 0.000017529 -0.000016665 0.000001993 15 8 -0.001549515 -0.000334905 -0.000226274 16 16 -0.001173719 -0.000658367 -0.000832172 17 8 -0.000214181 -0.000233800 -0.000362718 18 1 0.000047097 0.000042865 0.000034486 19 1 0.000082063 0.000021951 0.000053007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549515 RMS 0.000368385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006213335 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 4.51961 # 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 0.152579 2.145963 0.713887 2 6 0 0.909720 1.068084 0.442096 3 6 0 0.594227 -0.286279 0.964910 4 6 0 -0.461098 -0.530463 1.766806 5 1 0 2.301939 2.197386 -0.809297 6 1 0 -0.737535 2.121351 1.328497 7 6 0 2.085505 1.196857 -0.433308 8 6 0 1.477714 -1.388511 0.550858 9 1 0 -0.698074 -1.514587 2.144091 10 6 0 2.540300 -1.189541 -0.253401 11 6 0 2.852884 0.139779 -0.762499 12 1 0 1.228952 -2.379631 0.930491 13 1 0 3.195554 -2.006686 -0.553439 14 1 0 3.719537 0.235949 -1.413989 15 8 0 -2.044107 1.085497 -0.522520 16 16 0 -2.138200 -0.319009 -0.396547 17 8 0 -1.818810 -1.442571 -1.186375 18 1 0 -1.102970 0.240930 2.167802 19 1 0 0.355680 3.129517 0.313577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344974 0.000000 3 C 2.484726 1.485655 0.000000 4 C 2.940832 2.487840 1.347729 0.000000 5 H 2.634859 2.186226 3.497526 4.659597 0.000000 6 H 1.081968 2.146748 2.775332 2.701971 3.716766 7 C 2.439890 1.471525 2.525592 3.782766 1.090537 8 C 3.778236 2.523748 1.472041 2.444130 3.922758 9 H 4.021034 3.485968 2.137580 1.080278 5.612604 10 C 4.214551 2.870432 2.467258 3.677500 3.440511 11 C 3.673709 2.467526 2.875239 4.222450 2.130605 12 H 4.656876 3.496738 2.187735 2.641044 5.012709 13 H 5.301915 3.958578 3.468730 4.575355 4.305605 14 H 4.571564 3.468799 3.962252 5.308724 2.494488 15 O 2.734724 3.107391 3.324910 3.218424 4.495182 16 S 3.543560 3.452125 3.052998 2.745447 5.120298 17 O 4.513861 4.049714 3.433335 3.375885 5.511085 18 H 2.705443 2.777259 2.146014 1.080669 4.927905 19 H 1.081146 2.138454 3.485513 4.021747 2.432620 6 7 8 9 10 6 H 0.000000 7 C 3.453723 0.000000 8 C 4.222699 2.832334 0.000000 9 H 3.726499 4.662962 2.699692 0.000000 10 C 4.920225 2.436001 1.347408 4.042361 0.000000 11 C 4.603260 1.347090 2.439605 4.877960 1.457389 12 H 4.927913 3.922358 1.090102 2.436094 2.130151 13 H 6.004296 3.392540 2.133679 4.762265 1.089544 14 H 5.562505 2.134277 3.394887 5.936294 2.183939 15 O 2.491262 4.132076 4.435773 3.960183 5.124940 16 S 3.300454 4.487637 3.887962 3.155663 4.760954 17 O 4.493916 4.772564 3.726657 3.514717 4.465009 18 H 2.091401 4.224446 3.453914 1.801761 4.602378 19 H 1.800439 2.699131 4.661313 5.101850 4.873222 11 12 13 14 15 11 C 0.000000 12 H 3.442499 0.000000 13 H 2.183676 2.491718 0.000000 14 H 1.088473 4.305909 2.458560 0.000000 15 O 4.993245 4.983099 6.084127 5.893729 0.000000 16 S 5.025468 4.164722 5.596589 5.971285 1.413280 17 O 4.950579 3.827278 5.085536 5.791590 2.623470 18 H 4.923990 3.719697 5.561856 6.007148 2.972687 19 H 4.041349 5.611942 5.932721 4.761591 3.261296 16 17 18 19 16 S 0.000000 17 O 1.410047 0.000000 18 H 2.821546 3.820617 0.000000 19 H 4.314631 5.280365 3.729577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220014 0.7365219 0.6377098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9155418905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115182114795E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646290 0.000303260 0.000289745 2 6 0.000483728 0.000185242 0.000224446 3 6 0.000277317 0.000205193 0.000151398 4 6 0.000394800 0.000376847 0.000352834 5 1 0.000067038 -0.000003379 0.000043310 6 1 0.000050917 0.000032906 0.000016164 7 6 0.000544454 0.000049044 0.000276393 8 6 -0.000038712 0.000060384 -0.000082205 9 1 0.000026362 0.000037075 0.000035848 10 6 -0.000073553 -0.000084558 -0.000176925 11 6 0.000229320 -0.000072347 0.000060494 12 1 -0.000020743 0.000010488 -0.000018429 13 1 -0.000034078 -0.000008469 -0.000030743 14 1 0.000018978 -0.000015271 0.000005381 15 8 -0.001419934 -0.000324162 -0.000177585 16 16 -0.001074222 -0.000616232 -0.000702148 17 8 -0.000195316 -0.000195085 -0.000343287 18 1 0.000043279 0.000039610 0.000030811 19 1 0.000074077 0.000019456 0.000044497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419934 RMS 0.000334356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006626595 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 4.78547 # 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 0.164688 2.151461 0.719103 2 6 0 0.918509 1.071762 0.446171 3 6 0 0.599047 -0.282415 0.967676 4 6 0 -0.453868 -0.523440 1.773204 5 1 0 2.317056 2.198863 -0.800253 6 1 0 -0.727327 2.127800 1.330961 7 6 0 2.095576 1.198016 -0.428091 8 6 0 1.476990 -1.387517 0.549123 9 1 0 -0.692776 -1.506646 2.151488 10 6 0 2.538942 -1.191259 -0.256538 11 6 0 2.857565 0.138363 -0.761329 12 1 0 1.224208 -2.378563 0.926316 13 1 0 3.189490 -2.010640 -0.560640 14 1 0 3.724512 0.232580 -1.412740 15 8 0 -2.063833 1.081380 -0.524790 16 16 0 -2.145679 -0.323556 -0.401209 17 8 0 -1.821520 -1.445216 -1.191223 18 1 0 -1.094142 0.249714 2.173257 19 1 0 0.372216 3.135498 0.322403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344800 0.000000 3 C 2.484795 1.485873 0.000000 4 C 2.940890 2.487791 1.347442 0.000000 5 H 2.635028 2.186289 3.497694 4.659574 0.000000 6 H 1.081952 2.146356 2.774956 2.701746 3.716905 7 C 2.439967 1.471653 2.525755 3.782694 1.090528 8 C 3.778279 2.523996 1.472148 2.444017 3.922836 9 H 4.021034 3.486048 2.137513 1.080218 5.612722 10 C 4.214585 2.870691 2.467364 3.677329 3.440608 11 C 3.673667 2.467637 2.875311 4.222254 2.130569 12 H 4.656890 3.496960 2.187778 2.640954 5.012801 13 H 5.301910 3.958816 3.468847 4.575221 4.305632 14 H 4.571565 3.468924 3.962339 5.308547 2.494462 15 O 2.767427 3.136435 3.343400 3.232369 4.529551 16 S 3.566315 3.471918 3.067419 2.762290 5.141773 17 O 4.531054 4.064972 3.445591 3.392340 5.528108 18 H 2.704784 2.776572 2.145571 1.080629 4.927190 19 H 1.081096 2.138401 3.485679 4.021823 2.433114 6 7 8 9 10 6 H 0.000000 7 C 3.453628 0.000000 8 C 4.222291 2.832416 0.000000 9 H 3.726078 4.663082 2.699935 0.000000 10 C 4.919839 2.436111 1.347349 4.042531 0.000000 11 C 4.602933 1.347049 2.439587 4.878061 1.457473 12 H 4.927426 3.922450 1.090112 2.436413 2.130108 13 H 6.003857 3.392593 2.133662 4.762524 1.089530 14 H 5.562250 2.134252 3.394846 5.936418 2.183964 15 O 2.514967 4.162168 4.448165 3.967385 5.140271 16 S 3.319831 4.506012 3.893440 3.166527 4.766499 17 O 4.508339 4.786720 3.729919 3.528676 4.466739 18 H 2.090747 4.223812 3.453846 1.801769 4.602130 19 H 1.800455 2.699454 4.661501 5.101888 4.873469 11 12 13 14 15 11 C 0.000000 12 H 3.442516 0.000000 13 H 2.183727 2.491734 0.000000 14 H 1.088490 4.305899 2.458528 0.000000 15 O 5.016513 4.988800 6.095841 5.917251 0.000000 16 S 5.037411 4.164314 5.597830 5.982610 1.412733 17 O 4.958464 3.825122 5.082082 5.798495 2.624221 18 H 4.923432 3.719871 5.561734 6.006587 2.985201 19 H 4.041566 5.612082 5.932920 4.761885 3.297192 16 17 18 19 16 S 0.000000 17 O 1.409725 0.000000 18 H 2.839409 3.836873 0.000000 19 H 4.339177 5.299668 3.728755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176148 0.7321767 0.6342545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5492503579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000525 0.000276 0.000248 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116792234418E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587059 0.000276400 0.000239608 2 6 0.000444502 0.000170141 0.000194185 3 6 0.000246492 0.000188949 0.000121550 4 6 0.000346035 0.000347041 0.000293792 5 1 0.000062737 -0.000004690 0.000040962 6 1 0.000046764 0.000030696 0.000012977 7 6 0.000512273 0.000043747 0.000258506 8 6 -0.000047248 0.000056932 -0.000089388 9 1 0.000021760 0.000034036 0.000029065 10 6 -0.000061492 -0.000072913 -0.000155252 11 6 0.000228809 -0.000065419 0.000076061 12 1 -0.000020938 0.000010996 -0.000019576 13 1 -0.000030880 -0.000006513 -0.000026841 14 1 0.000020036 -0.000014073 0.000008295 15 8 -0.001300826 -0.000312779 -0.000134372 16 16 -0.000983082 -0.000574216 -0.000591751 17 8 -0.000178754 -0.000161895 -0.000322555 18 1 0.000039787 0.000036402 0.000027315 19 1 0.000066966 0.000017156 0.000037420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300826 RMS 0.000303830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007146096 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 5.05134 # 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 0.176759 2.156977 0.723826 2 6 0 0.927379 1.075457 0.450035 3 6 0 0.603751 -0.278492 0.970101 4 6 0 -0.446924 -0.516343 1.779064 5 1 0 2.332663 2.200296 -0.790949 6 1 0 -0.717079 2.134430 1.333037 7 6 0 2.105975 1.199170 -0.422725 8 6 0 1.476040 -1.386492 0.547080 9 1 0 -0.687974 -1.498680 2.158087 10 6 0 2.537692 -1.192927 -0.259540 11 6 0 2.862676 0.136971 -0.759746 12 1 0 1.218944 -2.377475 0.921537 13 1 0 3.183539 -2.014537 -0.567576 14 1 0 3.730192 0.229241 -1.410704 15 8 0 -2.083685 1.077088 -0.526639 16 16 0 -2.153201 -0.328233 -0.405515 17 8 0 -1.824246 -1.447648 -1.196221 18 1 0 -1.085273 0.258630 2.178586 19 1 0 0.388674 3.141389 0.330516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344647 0.000000 3 C 2.484851 1.486063 0.000000 4 C 2.940943 2.487741 1.347187 0.000000 5 H 2.635212 2.186350 3.497832 4.659528 0.000000 6 H 1.081939 2.146010 2.774619 2.701578 3.717066 7 C 2.440051 1.471769 2.525891 3.782612 1.090518 8 C 3.778298 2.524210 1.472242 2.443918 3.922903 9 H 4.021032 3.486114 2.137457 1.080162 5.612797 10 C 4.214601 2.870918 2.467455 3.677173 3.440696 11 C 3.673630 2.467732 2.875365 4.222065 2.130539 12 H 4.656875 3.497151 2.187818 2.640886 5.012880 13 H 5.301883 3.959021 3.468948 4.575102 4.305658 14 H 4.571572 3.469033 3.962406 5.308372 2.494441 15 O 2.799898 3.165502 3.361569 3.245655 4.564602 16 S 3.588927 3.491746 3.081491 2.778337 5.163816 17 O 4.547958 4.080154 3.457607 3.408324 5.545415 18 H 2.704213 2.775943 2.145166 1.080597 4.926509 19 H 1.081050 2.138355 3.485817 4.021880 2.433605 6 7 8 9 10 6 H 0.000000 7 C 3.453555 0.000000 8 C 4.221894 2.832487 0.000000 9 H 3.725727 4.663168 2.700164 0.000000 10 C 4.919465 2.436213 1.347296 4.042688 0.000000 11 C 4.602633 1.347013 2.439568 4.878137 1.457549 12 H 4.926946 3.922531 1.090121 2.436734 2.130069 13 H 6.003421 3.392644 2.133647 4.762768 1.089517 14 H 5.562021 2.134232 3.394807 5.936512 2.183987 15 O 2.538499 4.192726 4.460240 3.973707 5.155719 16 S 3.339120 4.524803 3.898557 3.176302 4.772157 17 O 4.522637 4.801101 3.732924 3.541906 4.468641 18 H 2.090250 4.223209 3.453775 1.801779 4.601885 19 H 1.800473 2.699761 4.661649 5.101905 4.873678 11 12 13 14 15 11 C 0.000000 12 H 3.442529 0.000000 13 H 2.183774 2.491749 0.000000 14 H 1.088506 4.305890 2.458503 0.000000 15 O 5.040302 4.993854 6.107656 5.941513 0.000000 16 S 5.049844 4.163150 5.599168 5.994623 1.412243 17 O 4.966766 3.822366 5.078825 5.806009 2.624870 18 H 4.922895 3.720031 5.561604 6.006044 2.997489 19 H 4.041767 5.612175 5.933077 4.762163 3.332958 16 17 18 19 16 S 0.000000 17 O 1.409439 0.000000 18 H 2.857002 3.853153 0.000000 19 H 4.363617 5.318571 3.728026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136515 0.7278576 0.6307572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1900246144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118257744129E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532558 0.000251582 0.000195773 2 6 0.000407878 0.000155961 0.000167035 3 6 0.000218663 0.000173550 0.000095430 4 6 0.000303422 0.000319096 0.000243170 5 1 0.000058538 -0.000005891 0.000038776 6 1 0.000042792 0.000028480 0.000009825 7 6 0.000481136 0.000038982 0.000241872 8 6 -0.000053546 0.000053642 -0.000094805 9 1 0.000017902 0.000031305 0.000023346 10 6 -0.000050274 -0.000062267 -0.000135847 11 6 0.000226832 -0.000059545 0.000088717 12 1 -0.000020807 0.000011617 -0.000020495 13 1 -0.000027826 -0.000004766 -0.000023385 14 1 0.000020695 -0.000013053 0.000010763 15 8 -0.001190905 -0.000300865 -0.000096176 16 16 -0.000899925 -0.000532766 -0.000498293 17 8 -0.000164263 -0.000133353 -0.000301177 18 1 0.000036592 0.000033262 0.000024010 19 1 0.000060539 0.000015028 0.000031458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190905 RMS 0.000276376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007789030 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 5.31721 # 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 0.188760 2.162495 0.728034 2 6 0 0.936309 1.079159 0.453677 3 6 0 0.608330 -0.274524 0.972179 4 6 0 -0.440257 -0.509191 1.784396 5 1 0 2.348741 2.201682 -0.781381 6 1 0 -0.706870 2.141195 1.334635 7 6 0 2.116691 1.200314 -0.417205 8 6 0 1.474878 -1.385435 0.544729 9 1 0 -0.683643 -1.490701 2.163919 10 6 0 2.536565 -1.194540 -0.262403 11 6 0 2.868216 0.135606 -0.757747 12 1 0 1.213183 -2.376364 0.916157 13 1 0 3.177731 -2.018364 -0.574239 14 1 0 3.736576 0.225936 -1.407878 15 8 0 -2.103629 1.072636 -0.528043 16 16 0 -2.160765 -0.333022 -0.409485 17 8 0 -1.826995 -1.449872 -1.201344 18 1 0 -1.076389 0.267652 2.183754 19 1 0 0.405041 3.147188 0.337934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344514 0.000000 3 C 2.484896 1.486228 0.000000 4 C 2.940997 2.487690 1.346959 0.000000 5 H 2.635410 2.186410 3.497943 4.659458 0.000000 6 H 1.081929 2.145704 2.774316 2.701465 3.717249 7 C 2.440140 1.471875 2.526003 3.782517 1.090509 8 C 3.778294 2.524395 1.472325 2.443833 3.922960 9 H 4.021031 3.486167 2.137411 1.080110 5.612829 10 C 4.214598 2.871115 2.467531 3.677031 3.440777 11 C 3.673596 2.467814 2.875402 4.221877 2.130512 12 H 4.656830 3.497312 2.187856 2.640840 5.012947 13 H 5.301833 3.959196 3.469035 4.574997 4.305685 14 H 4.571583 3.469131 3.962455 5.308196 2.494425 15 O 2.832061 3.194532 3.379383 3.258275 4.600274 16 S 3.611346 3.511577 3.095207 2.793617 5.186394 17 O 4.564533 4.095234 3.469360 3.423824 5.563002 18 H 2.703729 2.775367 2.144795 1.080571 4.925851 19 H 1.081007 2.138313 3.485930 4.021925 2.434095 6 7 8 9 10 6 H 0.000000 7 C 3.453505 0.000000 8 C 4.221504 2.832550 0.000000 9 H 3.725443 4.663222 2.700383 0.000000 10 C 4.919099 2.436306 1.347250 4.042832 0.000000 11 C 4.602357 1.346983 2.439550 4.878188 1.457617 12 H 4.926466 3.922603 1.090130 2.437059 2.130036 13 H 6.002987 3.392691 2.133634 4.762997 1.089505 14 H 5.561816 2.134215 3.394770 5.936574 2.184008 15 O 2.561703 4.223705 4.471986 3.979161 5.171271 16 S 3.358201 4.543986 3.903331 3.185046 4.777945 17 O 4.536698 4.815706 3.735677 3.554422 4.470734 18 H 2.089907 4.222630 3.453702 1.801790 4.601643 19 H 1.800494 2.700055 4.661757 5.101908 4.873849 11 12 13 14 15 11 C 0.000000 12 H 3.442540 0.000000 13 H 2.183818 2.491765 0.000000 14 H 1.088521 4.305881 2.458484 0.000000 15 O 5.064586 4.998255 6.119573 5.966489 0.000000 16 S 5.062761 4.161261 5.600630 6.007316 1.411805 17 O 4.975493 3.819015 5.075798 5.814147 2.625434 18 H 4.922374 3.720182 5.561467 6.005512 3.009496 19 H 4.041952 5.612224 5.933194 4.762426 3.368546 16 17 18 19 16 S 0.000000 17 O 1.409183 0.000000 18 H 2.874294 3.869391 0.000000 19 H 4.387921 5.337070 3.727387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101152 0.7235672 0.6272229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8382053633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 -0.000016 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119592777399E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482017 0.000228506 0.000157071 2 6 0.000373828 0.000142625 0.000142837 3 6 0.000193805 0.000158997 0.000072881 4 6 0.000266201 0.000292866 0.000199871 5 1 0.000054482 -0.000007010 0.000036803 6 1 0.000038985 0.000026270 0.000006695 7 6 0.000451276 0.000034718 0.000226675 8 6 -0.000057687 0.000050549 -0.000098546 9 1 0.000014683 0.000028836 0.000018536 10 6 -0.000040085 -0.000052571 -0.000118693 11 6 0.000223462 -0.000054552 0.000098744 12 1 -0.000020364 0.000012329 -0.000021177 13 1 -0.000024972 -0.000003200 -0.000020359 14 1 0.000020968 -0.000012187 0.000012834 15 8 -0.001089042 -0.000288510 -0.000062539 16 16 -0.000824263 -0.000492270 -0.000419222 17 8 -0.000151616 -0.000108663 -0.000279709 18 1 0.000033667 0.000030214 0.000020930 19 1 0.000054655 0.000013054 0.000026367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089042 RMS 0.000251600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008571749 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 5.58308 # 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 0.200652 2.167995 0.731700 2 6 0 0.945280 1.082860 0.457087 3 6 0 0.612782 -0.270522 0.973909 4 6 0 -0.433855 -0.502001 1.789211 5 1 0 2.365277 2.203023 -0.771524 6 1 0 -0.696786 2.148049 1.335654 7 6 0 2.127717 1.201449 -0.411520 8 6 0 1.473519 -1.384347 0.542074 9 1 0 -0.679753 -1.482723 2.169019 10 6 0 2.535573 -1.196098 -0.265127 11 6 0 2.874184 0.134269 -0.755330 12 1 0 1.206955 -2.375225 0.910185 13 1 0 3.172089 -2.022112 -0.580632 14 1 0 3.743659 0.222665 -1.404257 15 8 0 -2.123628 1.068035 -0.528980 16 16 0 -2.168370 -0.337903 -0.413135 17 8 0 -1.829779 -1.451891 -1.206567 18 1 0 -1.067511 0.276751 2.188732 19 1 0 0.421286 3.152886 0.344660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344396 0.000000 3 C 2.484931 1.486372 0.000000 4 C 2.941055 2.487640 1.346755 0.000000 5 H 2.635624 2.186469 3.498029 4.659363 0.000000 6 H 1.081921 2.145434 2.774043 2.701409 3.717453 7 C 2.440234 1.471972 2.526093 3.782408 1.090499 8 C 3.778264 2.524553 1.472398 2.443759 3.923009 9 H 4.021037 3.486209 2.137373 1.080062 5.612818 10 C 4.214574 2.871284 2.467595 3.676898 3.440851 11 C 3.673564 2.467884 2.875424 4.221688 2.130491 12 H 4.656753 3.497445 2.187893 2.640817 5.013004 13 H 5.301759 3.959342 3.469109 4.574901 4.305711 14 H 4.571599 3.469217 3.962487 5.308013 2.494414 15 O 2.863827 3.223467 3.396815 3.270223 4.636518 16 S 3.633516 3.531383 3.108575 2.808167 5.209482 17 O 4.580732 4.110189 3.480835 3.438835 5.580874 18 H 2.703329 2.774839 2.144455 1.080551 4.925209 19 H 1.080967 2.138274 3.486022 4.021964 2.434586 6 7 8 9 10 6 H 0.000000 7 C 3.453474 0.000000 8 C 4.221115 2.832607 0.000000 9 H 3.725223 4.663245 2.700594 0.000000 10 C 4.918736 2.436393 1.347209 4.042962 0.000000 11 C 4.602103 1.346956 2.439531 4.878211 1.457680 12 H 4.925978 3.922666 1.090138 2.437394 2.130006 13 H 6.002548 3.392736 2.133624 4.763214 1.089493 14 H 5.561634 2.134201 3.394736 5.936600 2.184027 15 O 2.584408 4.255059 4.483391 3.983759 5.186913 16 S 3.376947 4.563548 3.907790 3.192822 4.783878 17 O 4.550398 4.830537 3.738193 3.566244 4.473034 18 H 2.089722 4.222069 3.453630 1.801802 4.601405 19 H 1.800515 2.700337 4.661829 5.101906 4.873983 11 12 13 14 15 11 C 0.000000 12 H 3.442550 0.000000 13 H 2.183860 2.491781 0.000000 14 H 1.088535 4.305873 2.458470 0.000000 15 O 5.089329 5.002002 6.131581 5.992146 0.000000 16 S 5.076159 4.158687 5.602242 6.020685 1.411411 17 O 4.984655 3.815094 5.073029 5.822923 2.625928 18 H 4.921866 3.720330 5.561327 6.004986 3.021171 19 H 4.042120 5.612229 5.933269 4.762674 3.403886 16 17 18 19 16 S 0.000000 17 O 1.408953 0.000000 18 H 2.891263 3.885526 0.000000 19 H 4.412049 5.355144 3.726832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070093 0.7193071 0.6236566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4940857229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 -0.000010 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120809649889E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434835 0.000206932 0.000122537 2 6 0.000342251 0.000130076 0.000121312 3 6 0.000171751 0.000145281 0.000053627 4 6 0.000233735 0.000268225 0.000162946 5 1 0.000050575 -0.000008081 0.000035065 6 1 0.000035355 0.000024082 0.000003599 7 6 0.000422785 0.000030906 0.000212951 8 6 -0.000059879 0.000047624 -0.000100833 9 1 0.000012011 0.000026591 0.000014499 10 6 -0.000030945 -0.000043754 -0.000103620 11 6 0.000218866 -0.000050274 0.000106506 12 1 -0.000019648 0.000013107 -0.000021648 13 1 -0.000022335 -0.000001788 -0.000017732 14 1 0.000020896 -0.000011453 0.000014567 15 8 -0.000994333 -0.000275768 -0.000033001 16 16 -0.000755499 -0.000453067 -0.000352270 17 8 -0.000140619 -0.000087136 -0.000258560 18 1 0.000030985 0.000027276 0.000018092 19 1 0.000049213 0.000011222 0.000021965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994333 RMS 0.000229163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009519971 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 5.84895 # 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 0.212390 2.173455 0.734784 2 6 0 0.954274 1.086549 0.460260 3 6 0 0.617107 -0.266499 0.975293 4 6 0 -0.427704 -0.494793 1.793526 5 1 0 2.382266 2.204319 -0.761347 6 1 0 -0.686922 2.154940 1.335979 7 6 0 2.139049 1.202573 -0.405655 8 6 0 1.471984 -1.383228 0.539121 9 1 0 -0.676269 -1.474759 2.173421 10 6 0 2.534728 -1.197595 -0.267717 11 6 0 2.880578 0.132961 -0.752490 12 1 0 1.200296 -2.374054 0.903631 13 1 0 3.166631 -2.025773 -0.586767 14 1 0 3.751440 0.219434 -1.399838 15 8 0 -2.143643 1.063300 -0.529424 16 16 0 -2.176021 -0.342857 -0.416481 17 8 0 -1.832608 -1.453706 -1.211873 18 1 0 -1.058655 0.285898 2.193499 19 1 0 0.437370 3.158471 0.350676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344292 0.000000 3 C 2.484957 1.486498 0.000000 4 C 2.941123 2.487590 1.346571 0.000000 5 H 2.635853 2.186526 3.498091 4.659240 0.000000 6 H 1.081916 2.145197 2.773798 2.701413 3.717679 7 C 2.440333 1.472061 2.526163 3.782284 1.090489 8 C 3.778208 2.524686 1.472462 2.443698 3.923051 9 H 4.021051 3.486243 2.137341 1.080017 5.612764 10 C 4.214527 2.871428 2.467648 3.676772 3.440921 11 C 3.673530 2.467942 2.875431 4.221493 2.130474 12 H 4.656641 3.497553 2.187930 2.640818 5.013054 13 H 5.301655 3.959461 3.469171 4.574815 4.305738 14 H 4.571617 3.469292 3.962502 5.307818 2.494409 15 O 2.895092 3.252246 3.413836 3.281493 4.673282 16 S 3.655372 3.551143 3.121607 2.822025 5.233070 17 O 4.596497 4.125001 3.492028 3.453359 5.599043 18 H 2.703013 2.774355 2.144143 1.080536 4.924571 19 H 1.080931 2.138238 3.486096 4.022003 2.435082 6 7 8 9 10 6 H 0.000000 7 C 3.453463 0.000000 8 C 4.220722 2.832657 0.000000 9 H 3.725069 4.663235 2.700798 0.000000 10 C 4.918370 2.436473 1.347172 4.043078 0.000000 11 C 4.601865 1.346934 2.439513 4.878205 1.457737 12 H 4.925476 3.922723 1.090146 2.437744 2.129982 13 H 6.002098 3.392778 2.133616 4.763417 1.089482 14 H 5.561469 2.134190 3.394703 5.936588 2.184046 15 O 2.606423 4.286743 4.494446 3.987518 5.202624 16 S 3.395220 4.583481 3.911967 3.199695 4.789976 17 O 4.563603 4.845603 3.740492 3.577399 4.475562 18 H 2.089699 4.221518 3.453562 1.801815 4.601168 19 H 1.800536 2.700608 4.661863 5.101902 4.874078 11 12 13 14 15 11 C 0.000000 12 H 3.442559 0.000000 13 H 2.183900 2.491799 0.000000 14 H 1.088548 4.305867 2.458462 0.000000 15 O 5.114498 5.005095 6.143669 6.018449 0.000000 16 S 5.090039 4.155475 5.604028 6.034729 1.411057 17 O 4.994264 3.810631 5.070543 5.832351 2.626366 18 H 4.921362 3.720480 5.561183 6.004458 3.032468 19 H 4.042271 5.612188 5.933300 4.762909 3.438887 16 17 18 19 16 S 0.000000 17 O 1.408746 0.000000 18 H 2.907892 3.901511 0.000000 19 H 4.435949 5.372759 3.726360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043381 0.7150778 0.6200631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1579310956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121919156135E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 0.000390605 0.000186682 0.000091438 2 6 0.000312964 0.000118269 0.000102126 3 6 0.000152256 0.000132332 0.000037275 4 6 0.000205475 0.000245068 0.000131578 5 1 0.000046814 -0.000009128 0.000033562 6 1 0.000031922 0.000021931 0.000000535 7 6 0.000395671 0.000027516 0.000200644 8 6 -0.000060398 0.000044839 -0.000101925 9 1 0.000009811 0.000024535 0.000011129 10 6 -0.000022782 -0.000035702 -0.000090418 11 6 0.000213294 -0.000046615 0.000112418 12 1 -0.000018701 0.000013932 -0.000021947 13 1 -0.000019913 -0.000000505 -0.000015458 14 1 0.000020526 -0.000010834 0.000016034 15 8 -0.000906081 -0.000262689 -0.000007112 16 16 -0.000693034 -0.000415392 -0.000295439 17 8 -0.000131095 -0.000068227 -0.000238060 18 1 0.000028532 0.000024465 0.000015506 19 1 0.000044134 0.000009523 0.000018110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906081 RMS 0.000208781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010659227 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 6.11481 # 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 0.223921 2.178849 0.737235 2 6 0 0.963274 1.090215 0.463186 3 6 0 0.621310 -0.262465 0.976334 4 6 0 -0.421786 -0.487587 1.797355 5 1 0 2.399707 2.205574 -0.750807 6 1 0 -0.677381 2.161816 1.335482 7 6 0 2.150686 1.203687 -0.399589 8 6 0 1.470293 -1.382080 0.535873 9 1 0 -0.673156 -1.466825 2.177163 10 6 0 2.534043 -1.199031 -0.270175 11 6 0 2.887402 0.131685 -0.749220 12 1 0 1.193240 -2.372849 0.896501 13 1 0 3.161376 -2.029337 -0.592659 14 1 0 3.759919 0.216247 -1.394609 15 8 0 -2.163631 1.058446 -0.529350 16 16 0 -2.183723 -0.347867 -0.419536 17 8 0 -1.835498 -1.455313 -1.217246 18 1 0 -1.049832 0.295065 2.198039 19 1 0 0.453238 3.163925 0.355952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344199 0.000000 3 C 2.484976 1.486608 0.000000 4 C 2.941204 2.487541 1.346405 0.000000 5 H 2.636100 2.186583 3.498132 4.659085 0.000000 6 H 1.081913 2.144989 2.773576 2.701480 3.717927 7 C 2.440437 1.472143 2.526214 3.782141 1.090478 8 C 3.778122 2.524795 1.472520 2.443649 3.923087 9 H 4.021080 3.486269 2.137314 1.079975 5.612664 10 C 4.214453 2.871547 2.467689 3.676651 3.440986 11 C 3.673494 2.467990 2.875424 4.221288 2.130461 12 H 4.656490 3.497635 2.187966 2.640844 5.013097 13 H 5.301518 3.959553 3.469223 4.574736 4.305765 14 H 4.571635 3.469359 3.962500 5.307606 2.494410 15 O 2.925738 3.280804 3.430421 3.292082 4.710520 16 S 3.676842 3.570836 3.134319 2.835234 5.257150 17 O 4.611761 4.139648 3.502939 3.467405 5.617527 18 H 2.702784 2.773910 2.143856 1.080525 4.923927 19 H 1.080897 2.138203 3.486155 4.022046 2.435589 6 7 8 9 10 6 H 0.000000 7 C 3.453469 0.000000 8 C 4.220317 2.832704 0.000000 9 H 3.724981 4.663193 2.700997 0.000000 10 C 4.917995 2.436547 1.347139 4.043179 0.000000 11 C 4.601640 1.346914 2.439497 4.878168 1.457790 12 H 4.924948 3.922774 1.090153 2.438115 2.129961 13 H 6.001628 3.392817 2.133609 4.763609 1.089472 14 H 5.561319 2.134182 3.394672 5.936534 2.184064 15 O 2.627540 4.318711 4.505138 3.990454 5.218383 16 S 3.412868 4.603783 3.915895 3.205733 4.796259 17 O 4.576165 4.860916 3.742598 3.587922 4.478338 18 H 2.089853 4.220970 3.453497 1.801826 4.600931 19 H 1.800556 2.700872 4.661860 5.101904 4.874133 11 12 13 14 15 11 C 0.000000 12 H 3.442568 0.000000 13 H 2.183939 2.491819 0.000000 14 H 1.088561 4.305862 2.458460 0.000000 15 O 5.140054 5.007536 6.155819 6.045363 0.000000 16 S 5.104407 4.151672 5.606014 6.049452 1.410737 17 O 5.004337 3.805660 5.068368 5.842453 2.626758 18 H 4.920858 3.720636 5.561036 6.003919 3.043345 19 H 4.042405 5.612100 5.933283 4.763130 3.473443 16 17 18 19 16 S 0.000000 17 O 1.408559 0.000000 18 H 2.924170 3.917304 0.000000 19 H 4.459555 5.389864 3.725972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021076 0.7108795 0.6164469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8300062595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122930875081E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349017 0.000167608 0.000063185 2 6 0.000285802 0.000107190 0.000084947 3 6 0.000135046 0.000120100 0.000023440 4 6 0.000180950 0.000223301 0.000105041 5 1 0.000043187 -0.000010178 0.000032285 6 1 0.000028720 0.000019826 -0.000002499 7 6 0.000369881 0.000024514 0.000189673 8 6 -0.000059523 0.000042149 -0.000102110 9 1 0.000008017 0.000022642 0.000008325 10 6 -0.000015483 -0.000028331 -0.000078824 11 6 0.000207026 -0.000043471 0.000116876 12 1 -0.000017567 0.000014796 -0.000022117 13 1 -0.000017687 0.000000669 -0.000013487 14 1 0.000019898 -0.000010318 0.000017302 15 8 -0.000823788 -0.000249332 0.000015545 16 16 -0.000636274 -0.000379425 -0.000247030 17 8 -0.000122892 -0.000051483 -0.000218430 18 1 0.000026297 0.000021791 0.000013178 19 1 0.000039374 0.000007953 0.000014699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823788 RMS 0.000190228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022183 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 6.38068 # 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 0.235184 2.184150 0.738990 2 6 0 0.972260 1.093846 0.465855 3 6 0 0.625394 -0.258437 0.977034 4 6 0 -0.416082 -0.480405 1.800719 5 1 0 2.417599 2.206790 -0.739856 6 1 0 -0.668270 2.168621 1.334023 7 6 0 2.162629 1.204789 -0.393297 8 6 0 1.468467 -1.380905 0.532330 9 1 0 -0.670371 -1.458940 2.180280 10 6 0 2.533532 -1.200402 -0.272506 11 6 0 2.894659 0.130445 -0.745507 12 1 0 1.185821 -2.371608 0.888795 13 1 0 3.156345 -2.032795 -0.598321 14 1 0 3.769105 0.213113 -1.388548 15 8 0 -2.183546 1.053491 -0.528730 16 16 0 -2.191483 -0.352915 -0.422312 17 8 0 -1.838464 -1.456705 -1.222674 18 1 0 -1.041046 0.304219 2.202343 19 1 0 0.468827 3.169227 0.360436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344116 0.000000 3 C 2.484987 1.486704 0.000000 4 C 2.941304 2.487493 1.346254 0.000000 5 H 2.636367 2.186639 3.498150 4.658893 0.000000 6 H 1.081912 2.144807 2.773377 2.701618 3.718201 7 C 2.440547 1.472219 2.526248 3.781975 1.090468 8 C 3.778004 2.524882 1.472572 2.443611 3.923119 9 H 4.021126 3.486288 2.137291 1.079935 5.612515 10 C 4.214347 2.871641 2.467719 3.676531 3.441049 11 C 3.673451 2.468027 2.875403 4.221068 2.130452 12 H 4.656295 3.497692 2.188002 2.640899 5.013133 13 H 5.301340 3.959618 3.469265 4.574663 4.305793 14 H 4.571652 3.469415 3.962481 5.307370 2.494417 15 O 2.955632 3.309069 3.446538 3.301984 4.748179 16 S 3.697842 3.590435 3.146727 2.847836 5.281720 17 O 4.626442 4.154107 3.513567 3.480982 5.636345 18 H 2.702648 2.773500 2.143592 1.080517 4.923265 19 H 1.080865 2.138169 3.486200 4.022100 2.436112 6 7 8 9 10 6 H 0.000000 7 C 3.453491 0.000000 8 C 4.219892 2.832747 0.000000 9 H 3.724964 4.663115 2.701195 0.000000 10 C 4.917600 2.436617 1.347110 4.043265 0.000000 11 C 4.601420 1.346898 2.439482 4.878096 1.457840 12 H 4.924384 3.922821 1.090160 2.438513 2.129945 13 H 6.001127 3.392853 2.133604 4.763790 1.089463 14 H 5.561178 2.134176 3.394643 5.936433 2.184082 15 O 2.647532 4.350916 4.515454 3.992586 5.234167 16 S 3.429728 4.624454 3.919609 3.211006 4.802754 17 O 4.587924 4.876491 3.744539 3.597853 4.481390 18 H 2.090200 4.220415 3.453439 1.801837 4.600692 19 H 1.800576 2.701129 4.661816 5.101915 4.874144 11 12 13 14 15 11 C 0.000000 12 H 3.442577 0.000000 13 H 2.183976 2.491842 0.000000 14 H 1.088573 4.305860 2.458462 0.000000 15 O 5.165963 5.009322 6.168017 6.072855 0.000000 16 S 5.119271 4.147325 5.608230 6.064867 1.410448 17 O 5.014897 3.800217 5.066538 5.853258 2.627113 18 H 4.920345 3.720805 5.560885 6.003361 3.053764 19 H 4.042520 5.611960 5.933212 4.763338 3.507426 16 17 18 19 16 S 0.000000 17 O 1.408388 0.000000 18 H 2.940092 3.932871 0.000000 19 H 4.482792 5.406392 3.725669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003272 0.7067120 0.6128130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5106087523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 0.000006 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123853455332E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309879 0.000149558 0.000037314 2 6 0.000260577 0.000096868 0.000069463 3 6 0.000119854 0.000108532 0.000011764 4 6 0.000159740 0.000202861 0.000082674 5 1 0.000039678 -0.000011246 0.000031225 6 1 0.000025803 0.000017776 -0.000005502 7 6 0.000345360 0.000021893 0.000179944 8 6 -0.000057514 0.000039512 -0.000101656 9 1 0.000006578 0.000020888 0.000006016 10 6 -0.000008916 -0.000021541 -0.000068595 11 6 0.000200331 -0.000040804 0.000120243 12 1 -0.000016284 0.000015694 -0.000022203 13 1 -0.000015639 0.000001742 -0.000011784 14 1 0.000019054 -0.000009897 0.000018441 15 8 -0.000747105 -0.000235745 0.000035356 16 16 -0.000584674 -0.000345326 -0.000205637 17 8 -0.000115884 -0.000036532 -0.000199807 18 1 0.000024265 0.000019258 0.000011093 19 1 0.000034899 0.000006509 0.000011651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747105 RMS 0.000173329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013641980 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 6.64654 # 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 0.246109 2.189325 0.739976 2 6 0 0.981208 1.097426 0.468250 3 6 0 0.629363 -0.254430 0.977393 4 6 0 -0.410570 -0.473271 1.803634 5 1 0 2.435942 2.207972 -0.728442 6 1 0 -0.659708 2.175295 1.331449 7 6 0 2.174877 1.205879 -0.386753 8 6 0 1.466527 -1.379708 0.528490 9 1 0 -0.667870 -1.451125 2.182812 10 6 0 2.533213 -1.201705 -0.274710 11 6 0 2.902361 0.129247 -0.741330 12 1 0 1.178073 -2.370333 0.880505 13 1 0 3.151564 -2.036135 -0.603764 14 1 0 3.779013 0.210044 -1.381617 15 8 0 -2.203336 1.048454 -0.527532 16 16 0 -2.199309 -0.357980 -0.424813 17 8 0 -1.841525 -1.457871 -1.228147 18 1 0 -1.032297 0.313326 2.206407 19 1 0 0.484058 3.174350 0.364064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.484993 1.486787 0.000000 4 C 2.941430 2.487446 1.346115 0.000000 5 H 2.636658 2.186695 3.498146 4.658659 0.000000 6 H 1.081915 2.144648 2.773197 2.701838 3.718503 7 C 2.440661 1.472290 2.526264 3.781782 1.090457 8 C 3.777848 2.524946 1.472619 2.443586 3.923148 9 H 4.021195 3.486301 2.137271 1.079897 5.612312 10 C 4.214204 2.871709 2.467739 3.676410 3.441109 11 C 3.673399 2.468053 2.875367 4.220827 2.130448 12 H 4.656048 3.497723 2.188039 2.640985 5.013165 13 H 5.301115 3.959655 3.469298 4.574594 4.305822 14 H 4.571665 3.469462 3.962443 5.307103 2.494433 15 O 2.984618 3.336960 3.462151 3.311192 4.786205 16 S 3.718274 3.609911 3.158842 2.859870 5.306774 17 O 4.640448 4.168348 3.523913 3.494105 5.655514 18 H 2.702612 2.773122 2.143347 1.080511 4.922571 19 H 1.080835 2.138136 3.486233 4.022171 2.436659 6 7 8 9 10 6 H 0.000000 7 C 3.453528 0.000000 8 C 4.219438 2.832788 0.000000 9 H 3.725024 4.662998 2.701395 0.000000 10 C 4.917175 2.436682 1.347084 4.043336 0.000000 11 C 4.601201 1.346883 2.439468 4.877985 1.457888 12 H 4.923771 3.922863 1.090165 2.438946 2.129934 13 H 6.000582 3.392885 2.133600 4.763961 1.089454 14 H 5.561041 2.134173 3.394615 5.936279 2.184100 15 O 2.666152 4.383304 4.525378 3.993935 5.249956 16 S 3.445622 4.645493 3.923144 3.215584 4.809487 17 O 4.598708 4.892340 3.746343 3.607236 4.484751 18 H 2.090766 4.219845 3.453387 1.801846 4.600448 19 H 1.800595 2.701384 4.661729 5.101941 4.874108 11 12 13 14 15 11 C 0.000000 12 H 3.442589 0.000000 13 H 2.184012 2.491869 0.000000 14 H 1.088584 4.305860 2.458468 0.000000 15 O 5.192186 5.010450 6.180248 6.100893 0.000000 16 S 5.134647 4.142479 5.610710 6.080991 1.410186 17 O 5.025971 3.794334 5.065095 5.864805 2.627439 18 H 4.919814 3.720991 5.560730 6.002773 3.063685 19 H 4.042615 5.611763 5.933080 4.763533 3.540687 16 17 18 19 16 S 0.000000 17 O 1.408231 0.000000 18 H 2.955653 3.948183 0.000000 19 H 4.505567 5.422263 3.725455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990097 0.7025758 0.6091666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2001053226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000534 0.000280 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124694863364E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273090 0.000132404 0.000013476 2 6 0.000237141 0.000087354 0.000055406 3 6 0.000106429 0.000097589 0.000001888 4 6 0.000141476 0.000183686 0.000063913 5 1 0.000036268 -0.000012342 0.000030369 6 1 0.000023229 0.000015779 -0.000008495 7 6 0.000322033 0.000019645 0.000171396 8 6 -0.000054591 0.000036904 -0.000100805 9 1 0.000005437 0.000019250 0.000004126 10 6 -0.000002964 -0.000015262 -0.000059504 11 6 0.000193451 -0.000038578 0.000122821 12 1 -0.000014886 0.000016628 -0.000022246 13 1 -0.000013736 0.000002727 -0.000010304 14 1 0.000018016 -0.000009568 0.000019510 15 8 -0.000675798 -0.000221977 0.000052672 16 16 -0.000537749 -0.000313202 -0.000170079 17 8 -0.000109961 -0.000023098 -0.000182296 18 1 0.000022434 0.000016876 0.000009248 19 1 0.000030681 0.000005185 0.000008904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675798 RMS 0.000157956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015569574 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 6.91240 # 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 0.256618 2.194336 0.740105 2 6 0 0.990090 1.100939 0.470350 3 6 0 0.633220 -0.250464 0.977407 4 6 0 -0.405227 -0.466214 1.806119 5 1 0 2.454731 2.209123 -0.716511 6 1 0 -0.651820 2.181772 1.327591 7 6 0 2.187427 1.206958 -0.379930 8 6 0 1.464494 -1.378494 0.524347 9 1 0 -0.665606 -1.443407 2.184797 10 6 0 2.533109 -1.202934 -0.276786 11 6 0 2.910518 0.128097 -0.736664 12 1 0 1.170030 -2.369031 0.871615 13 1 0 3.147067 -2.039345 -0.608994 14 1 0 3.789665 0.207055 -1.373769 15 8 0 -2.222945 1.043360 -0.525720 16 16 0 -2.207204 -0.363042 -0.427041 17 8 0 -1.844701 -1.458795 -1.233655 18 1 0 -1.023583 0.322346 2.210230 19 1 0 0.498839 3.179262 0.366754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343974 0.000000 3 C 2.484993 1.486860 0.000000 4 C 2.941590 2.487400 1.345988 0.000000 5 H 2.636978 2.186752 3.498117 4.658374 0.000000 6 H 1.081922 2.144511 2.773035 2.702152 3.718838 7 C 2.440783 1.472357 2.526263 3.781557 1.090445 8 C 3.777649 2.524988 1.472661 2.443574 3.923173 9 H 4.021294 3.486309 2.137253 1.079861 5.612046 10 C 4.214016 2.871751 2.467748 3.676285 3.441168 11 C 3.673334 2.468067 2.875315 4.220559 2.130450 12 H 4.655743 3.497726 2.188078 2.641108 5.013192 13 H 5.300832 3.959662 3.469321 4.574528 4.305853 14 H 4.571671 3.469500 3.962385 5.306798 2.494457 15 O 3.012522 3.364382 3.477219 3.319697 4.824526 16 S 3.738025 3.629220 3.170671 2.871370 5.332303 17 O 4.653669 4.182334 3.533971 3.506784 5.675048 18 H 2.702689 2.772772 2.143119 1.080507 4.921829 19 H 1.080806 2.138103 3.486255 4.022263 2.437241 6 7 8 9 10 6 H 0.000000 7 C 3.453580 0.000000 8 C 4.218943 2.832828 0.000000 9 H 3.725172 4.662838 2.701598 0.000000 10 C 4.916709 2.436743 1.347061 4.043389 0.000000 11 C 4.600976 1.346871 2.439457 4.877830 1.457934 12 H 4.923095 3.922903 1.090169 2.439424 2.129927 13 H 5.999977 3.392914 2.133598 4.764125 1.089445 14 H 5.560903 2.134172 3.394588 5.936064 2.184119 15 O 2.683128 4.415813 4.534890 3.994523 5.265725 16 S 3.460351 4.666894 3.926531 3.219535 4.816488 17 O 4.608327 4.908477 3.748039 3.616119 4.488461 18 H 2.091584 4.219248 3.453344 1.801854 4.600194 19 H 1.800614 2.701638 4.661595 5.101988 4.874017 11 12 13 14 15 11 C 0.000000 12 H 3.442603 0.000000 13 H 2.184047 2.491901 0.000000 14 H 1.088594 4.305863 2.458480 0.000000 15 O 5.218683 5.010913 6.192499 6.129444 0.000000 16 S 5.150550 4.137174 5.613494 6.097847 1.409948 17 O 5.037593 3.788047 5.064089 5.877140 2.627741 18 H 4.919255 3.721201 5.560569 6.002141 3.073069 19 H 4.042689 5.611501 5.932879 4.763714 3.573051 16 17 18 19 16 S 0.000000 17 O 1.408087 0.000000 18 H 2.970844 3.963212 0.000000 19 H 4.527770 5.437376 3.725338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981718 0.6984718 0.6055137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8989678813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000532 0.000275 0.000106 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125462586562E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238577 0.000115989 -0.000008626 2 6 0.000215374 0.000078750 0.000042565 3 6 0.000094561 0.000087248 -0.000006465 4 6 0.000125822 0.000165741 0.000048229 5 1 0.000032942 -0.000013473 0.000029710 6 1 0.000021067 0.000013828 -0.000011499 7 6 0.000299819 0.000017788 0.000163963 8 6 -0.000050920 0.000034301 -0.000099769 9 1 0.000004554 0.000017710 0.000002599 10 6 0.000002458 -0.000009422 -0.000051355 11 6 0.000186616 -0.000036787 0.000124881 12 1 -0.000013394 0.000017601 -0.000022281 13 1 -0.000011960 0.000003617 -0.000009019 14 1 0.000016795 -0.000009330 0.000020570 15 8 -0.000609695 -0.000208128 0.000067811 16 16 -0.000495089 -0.000283133 -0.000139416 17 8 -0.000105028 -0.000010925 -0.000165926 18 1 0.000020787 0.000014641 0.000007618 19 1 0.000026715 0.000003983 0.000006411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609695 RMS 0.000144014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017868366 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 7.17825 # 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 0.266620 2.199142 0.739281 2 6 0 0.998870 1.104364 0.472129 3 6 0 0.636965 -0.246562 0.977070 4 6 0 -0.400032 -0.459268 1.808190 5 1 0 2.473949 2.210245 -0.704011 6 1 0 -0.644740 2.187979 1.322273 7 6 0 2.200271 1.208025 -0.372802 8 6 0 1.462394 -1.377272 0.519895 9 1 0 -0.663527 -1.435818 2.186271 10 6 0 2.533245 -1.204086 -0.278729 11 6 0 2.919147 0.127005 -0.731476 12 1 0 1.161728 -2.367710 0.862107 13 1 0 3.142896 -2.042407 -0.614011 14 1 0 3.801087 0.204166 -1.364945 15 8 0 -2.242307 1.038238 -0.523257 16 16 0 -2.215170 -0.368077 -0.428994 17 8 0 -1.848015 -1.459458 -1.239189 18 1 0 -1.014901 0.331235 2.213816 19 1 0 0.513063 3.183927 0.368407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343912 0.000000 3 C 2.484988 1.486923 0.000000 4 C 2.941791 2.487354 1.345871 0.000000 5 H 2.637331 2.186810 3.498063 4.658028 0.000000 6 H 1.081934 2.144393 2.772891 2.702576 3.719213 7 C 2.440911 1.472419 2.526243 3.781292 1.090433 8 C 3.777399 2.525006 1.472701 2.443576 3.923197 9 H 4.021428 3.486312 2.137236 1.079826 5.611708 10 C 4.213774 2.871765 2.467744 3.676153 3.441226 11 C 3.673251 2.468068 2.875245 4.220257 2.130457 12 H 4.655367 3.497700 2.188119 2.641272 5.013215 13 H 5.300481 3.959636 3.469335 4.574464 4.305884 14 H 4.571669 3.469527 3.962305 5.306443 2.494491 15 O 3.039146 3.391223 3.491689 3.327483 4.863059 16 S 3.756962 3.648310 3.182210 2.882366 5.358285 17 O 4.665980 4.196016 3.543733 3.519027 5.694955 18 H 2.702892 2.772449 2.142907 1.080505 4.921023 19 H 1.080779 2.138071 3.486269 4.022386 2.437869 6 7 8 9 10 6 H 0.000000 7 C 3.453647 0.000000 8 C 4.218393 2.832867 0.000000 9 H 3.725420 4.662628 2.701810 0.000000 10 C 4.916188 2.436801 1.347040 4.043424 0.000000 11 C 4.600738 1.346861 2.439449 4.877624 1.457979 12 H 4.922335 3.922939 1.090172 2.439957 2.129927 13 H 5.999295 3.392938 2.133597 4.764282 1.089436 14 H 5.560759 2.134173 3.394563 5.935778 2.184139 15 O 2.698167 4.448366 4.543970 3.994376 5.281449 16 S 3.473703 4.688644 3.929802 3.222930 4.823789 17 O 4.616574 4.924907 3.749659 3.624548 4.492565 18 H 2.092694 4.218611 3.453310 1.801860 4.599927 19 H 1.800633 2.701897 4.661407 5.102062 4.873866 11 12 13 14 15 11 C 0.000000 12 H 3.442620 0.000000 13 H 2.184081 2.491941 0.000000 14 H 1.088603 4.305871 2.458497 0.000000 15 O 5.245407 5.010705 6.204757 6.158468 0.000000 16 S 5.166993 4.131454 5.616625 6.115458 1.409732 17 O 5.049799 3.781391 5.063582 5.890315 2.628024 18 H 4.918656 3.721442 5.560400 6.001451 3.081874 19 H 4.042740 5.611165 5.932599 4.763883 3.604318 16 17 18 19 16 S 0.000000 17 O 1.407952 0.000000 18 H 2.985654 3.977927 0.000000 19 H 4.549268 5.451612 3.725327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978344 0.6944027 0.6018619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6078132076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 0.000024 0.000093 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) = -0.126163790336E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206349 0.000100140 -0.000029243 2 6 0.000195149 0.000071196 0.000030770 3 6 0.000084065 0.000077503 -0.000013540 4 6 0.000112468 0.000148986 0.000035163 5 1 0.000029684 -0.000014637 0.000029236 6 1 0.000019396 0.000011910 -0.000014542 7 6 0.000278651 0.000016337 0.000157628 8 6 -0.000046627 0.000031689 -0.000098724 9 1 0.000003883 0.000016250 0.000001378 10 6 0.000007424 -0.000003976 -0.000043969 11 6 0.000179993 -0.000035414 0.000126616 12 1 -0.000011824 0.000018617 -0.000022336 13 1 -0.000010288 0.000004413 -0.000007898 14 1 0.000015394 -0.000009184 0.000021670 15 8 -0.000548663 -0.000194253 0.000081064 16 16 -0.000456360 -0.000255188 -0.000112846 17 8 -0.000100998 0.000000155 -0.000150740 18 1 0.000019314 0.000012561 0.000006184 19 1 0.000022990 0.000002896 0.000004130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548663 RMS 0.000131436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020615101 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.44409 # 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 0.276015 2.203693 0.737395 2 6 0 1.007507 1.107677 0.473555 3 6 0 0.640598 -0.242751 0.976373 4 6 0 -0.394963 -0.452475 1.809861 5 1 0 2.493569 2.211344 -0.690891 6 1 0 -0.638609 2.193838 1.315308 7 6 0 2.213392 1.209079 -0.365344 8 6 0 1.460250 -1.376054 0.515126 9 1 0 -0.661582 -1.428399 2.187272 10 6 0 2.533653 -1.205152 -0.280529 11 6 0 2.928257 0.125982 -0.725732 12 1 0 1.153208 -2.366381 0.851959 13 1 0 3.139099 -2.045302 -0.618810 14 1 0 3.813304 0.201401 -1.355079 15 8 0 -2.261343 1.033121 -0.520105 16 16 0 -2.223206 -0.373057 -0.430665 17 8 0 -1.851488 -1.459837 -1.244738 18 1 0 -1.006249 0.339940 2.217164 19 1 0 0.526608 3.188301 0.368913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343854 0.000000 3 C 2.484979 1.486978 0.000000 4 C 2.942044 2.487310 1.345761 0.000000 5 H 2.637728 2.186869 3.497979 4.657608 0.000000 6 H 1.081951 2.144292 2.772762 2.703131 3.719634 7 C 2.441050 1.472479 2.526202 3.780978 1.090420 8 C 3.777090 2.525000 1.472737 2.443595 3.923219 9 H 4.021607 3.486311 2.137220 1.079793 5.611285 10 C 4.213469 2.871749 2.467727 3.676010 3.441285 11 C 3.673148 2.468055 2.875154 4.219910 2.130470 12 H 4.654908 3.497641 2.188162 2.641486 5.013234 13 H 5.300047 3.959573 3.469338 4.574400 4.305919 14 H 4.571656 3.469544 3.962197 5.306026 2.494537 15 O 3.064266 3.417352 3.505504 3.334533 4.901689 16 S 3.774932 3.667110 3.193448 2.892876 5.384683 17 O 4.677239 4.209336 3.553185 3.530837 5.715228 18 H 2.703238 2.772148 2.142708 1.080503 4.920129 19 H 1.080754 2.138038 3.486275 4.022546 2.438557 6 7 8 9 10 6 H 0.000000 7 C 3.453730 0.000000 8 C 4.217775 2.832906 0.000000 9 H 3.725781 4.662361 2.702033 0.000000 10 C 4.915595 2.436856 1.347022 4.043440 0.000000 11 C 4.600479 1.346852 2.439443 4.877359 1.458024 12 H 4.921472 3.922974 1.090174 2.440560 2.129932 13 H 5.998516 3.392959 2.133597 4.764435 1.089427 14 H 5.560603 2.134176 3.394538 5.935411 2.184160 15 O 2.710954 4.480867 4.552591 3.993521 5.297098 16 S 3.485444 4.710714 3.932985 3.225835 4.831421 17 O 4.623229 4.941629 3.751233 3.632568 4.497113 18 H 2.094144 4.217919 3.453287 1.801864 4.599640 19 H 1.800653 2.702165 4.661158 5.102170 4.873646 11 12 13 14 15 11 C 0.000000 12 H 3.442641 0.000000 13 H 2.184115 2.491990 0.000000 14 H 1.088611 4.305883 2.458519 0.000000 15 O 5.272299 5.009823 6.217009 6.187914 0.000000 16 S 5.183983 4.125365 5.620152 6.133840 1.409536 17 O 5.062623 3.774408 5.063646 5.904385 2.628291 18 H 4.918003 3.721722 5.560219 6.000684 3.090049 19 H 4.042766 5.610744 5.932225 4.764041 3.634257 16 17 18 19 16 S 0.000000 17 O 1.407827 0.000000 18 H 3.000058 3.992291 0.000000 19 H 4.569910 5.464832 3.725432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980213 0.6903732 0.5982207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3274322049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126805431101E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176450 0.000084663 -0.000048553 2 6 0.000176355 0.000064846 0.000019869 3 6 0.000074769 0.000068377 -0.000019567 4 6 0.000101136 0.000133397 0.000024297 5 1 0.000026476 -0.000015823 0.000028941 6 1 0.000018295 0.000010002 -0.000017664 7 6 0.000258464 0.000015314 0.000152392 8 6 -0.000041779 0.000029064 -0.000097805 9 1 0.000003386 0.000014855 0.000000419 10 6 0.000011969 0.000001099 -0.000037197 11 6 0.000173715 -0.000034438 0.000128179 12 1 -0.000010192 0.000019666 -0.000022421 13 1 -0.000008705 0.000005107 -0.000006925 14 1 0.000013801 -0.000009127 0.000022849 15 8 -0.000492564 -0.000180474 0.000092718 16 16 -0.000421298 -0.000229383 -0.000089750 17 8 -0.000097791 0.000010293 -0.000136739 18 1 0.000018002 0.000010639 0.000004927 19 1 0.000019511 0.000001922 0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492564 RMS 0.000120178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023904282 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 7.70992 # 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 0.284695 2.207936 0.734338 2 6 0 1.015950 1.110850 0.474594 3 6 0 0.644114 -0.239064 0.975308 4 6 0 -0.390003 -0.445882 1.811145 5 1 0 2.513542 2.212421 -0.677111 6 1 0 -0.633568 2.199258 1.306514 7 6 0 2.226763 1.210117 -0.357535 8 6 0 1.458093 -1.374851 0.510033 9 1 0 -0.659717 -1.421198 2.187833 10 6 0 2.534366 -1.206124 -0.282174 11 6 0 2.937858 0.125041 -0.719395 12 1 0 1.144520 -2.365057 0.841155 13 1 0 3.135737 -2.048006 -0.623377 14 1 0 3.826334 0.198788 -1.344103 15 8 0 -2.279963 1.028051 -0.516226 16 16 0 -2.231302 -0.377950 -0.432045 17 8 0 -1.855141 -1.459907 -1.250286 18 1 0 -0.997632 0.348401 2.220277 19 1 0 0.539338 3.192335 0.368154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343800 0.000000 3 C 2.484966 1.487025 0.000000 4 C 2.942360 2.487265 1.345658 0.000000 5 H 2.638175 2.186931 3.497861 4.657099 0.000000 6 H 1.081974 2.144209 2.772649 2.703839 3.720113 7 C 2.441200 1.472535 2.526139 3.780605 1.090406 8 C 3.776710 2.524966 1.472772 2.443631 3.923239 9 H 4.021838 3.486304 2.137202 1.079760 5.610764 10 C 4.213090 2.871699 2.467696 3.675853 3.441346 11 C 3.673019 2.468027 2.875040 4.219508 2.130490 12 H 4.654350 3.497546 2.188208 2.641757 5.013249 13 H 5.299516 3.959471 3.469330 4.574335 4.305956 14 H 4.571630 3.469550 3.962059 5.305534 2.494598 15 O 3.087638 3.442618 3.518590 3.340820 4.940274 16 S 3.791767 3.685534 3.204364 2.902911 5.411435 17 O 4.687292 4.222223 3.562303 3.542208 5.735845 18 H 2.703747 2.771868 2.142519 1.080503 4.919123 19 H 1.080729 2.138006 3.486275 4.022750 2.439322 6 7 8 9 10 6 H 0.000000 7 C 3.453831 0.000000 8 C 4.217070 2.832947 0.000000 9 H 3.726274 4.662026 2.702273 0.000000 10 C 4.914913 2.436909 1.347006 4.043434 0.000000 11 C 4.600192 1.346844 2.439441 4.877025 1.458070 12 H 4.920481 3.923007 1.090173 2.441246 2.129945 13 H 5.997615 3.392974 2.133599 4.764584 1.089417 14 H 5.560430 2.134182 3.394515 5.934946 2.184183 15 O 2.721162 4.513193 4.560724 3.991986 5.312634 16 S 3.495332 4.733059 3.936109 3.228313 4.839414 17 O 4.628062 4.958627 3.752796 3.640220 4.502158 18 H 2.095992 4.217155 3.453276 1.801866 4.599328 19 H 1.800674 2.702446 4.660840 5.102319 4.873347 11 12 13 14 15 11 C 0.000000 12 H 3.442668 0.000000 13 H 2.184149 2.492051 0.000000 14 H 1.088618 4.305901 2.458547 0.000000 15 O 5.299279 5.008268 6.229238 6.217710 0.000000 16 S 5.201517 4.118957 5.624126 6.153002 1.409359 17 O 5.076095 3.767147 5.064360 5.919395 2.628546 18 H 4.917280 3.722049 5.560024 5.999820 3.097539 19 H 4.042766 5.610221 5.931745 4.764189 3.662610 16 17 18 19 16 S 0.000000 17 O 1.407710 0.000000 18 H 3.014024 4.006259 0.000000 19 H 4.589520 5.476882 3.725668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987578 0.6863905 0.5946019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0588089548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127394326905E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148960 0.000069340 -0.000066748 2 6 0.000158853 0.000059892 0.000009793 3 6 0.000066570 0.000059865 -0.000024723 4 6 0.000091544 0.000118948 0.000015259 5 1 0.000023325 -0.000017005 0.000028810 6 1 0.000017837 0.000008080 -0.000020892 7 6 0.000239179 0.000014721 0.000148220 8 6 -0.000036472 0.000026446 -0.000097116 9 1 0.000003034 0.000013512 -0.000000320 10 6 0.000016144 0.000005825 -0.000030893 11 6 0.000167880 -0.000033809 0.000129685 12 1 -0.000008510 0.000020731 -0.000022554 13 1 -0.000007197 0.000005688 -0.000006073 14 1 0.000012010 -0.000009148 0.000024139 15 8 -0.000441243 -0.000166840 0.000103035 16 16 -0.000389699 -0.000205750 -0.000069571 17 8 -0.000095325 0.000019574 -0.000123949 18 1 0.000016828 0.000008884 0.000003819 19 1 0.000016281 0.000001047 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441243 RMS 0.000110206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027830732 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 7.97574 # 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 0.292548 2.211811 0.730000 2 6 0 1.024141 1.113853 0.475208 3 6 0 0.647506 -0.235536 0.973866 4 6 0 -0.385139 -0.439543 1.812052 5 1 0 2.533797 2.213482 -0.662643 6 1 0 -0.629753 2.204147 1.295717 7 6 0 2.240340 1.211140 -0.349364 8 6 0 1.455955 -1.373679 0.504619 9 1 0 -0.657882 -1.414272 2.187990 10 6 0 2.535419 -1.206995 -0.283648 11 6 0 2.947945 0.124196 -0.712436 12 1 0 1.135726 -2.363757 0.829689 13 1 0 3.132874 -2.050494 -0.627692 14 1 0 3.840181 0.196359 -1.331958 15 8 0 -2.298061 1.023072 -0.511588 16 16 0 -2.239442 -0.382719 -0.433122 17 8 0 -1.858993 -1.459644 -1.255818 18 1 0 -0.989060 0.356549 2.223150 19 1 0 0.551107 3.195977 0.366011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343749 0.000000 3 C 2.484949 1.487066 0.000000 4 C 2.942749 2.487220 1.345560 0.000000 5 H 2.638685 2.186995 3.497705 4.656484 0.000000 6 H 1.082004 2.144141 2.772550 2.704725 3.720660 7 C 2.441365 1.472590 2.526049 3.780160 1.090390 8 C 3.776248 2.524904 1.472804 2.443690 3.923259 9 H 4.022130 3.486293 2.137183 1.079729 5.610126 10 C 4.212623 2.871612 2.467648 3.675677 3.441410 11 C 3.672858 2.467982 2.874898 4.219039 2.130519 12 H 4.653677 3.497410 2.188258 2.642095 5.013260 13 H 5.298870 3.959322 3.469310 4.574268 4.305996 14 H 4.571589 3.469543 3.961885 5.304951 2.494676 15 O 3.109002 3.466848 3.530869 3.346314 4.978628 16 S 3.807284 3.703481 3.214926 2.912469 5.438451 17 O 4.695975 4.234596 3.571060 3.553121 5.756762 18 H 2.704443 2.771604 2.142341 1.080502 4.917979 19 H 1.080705 2.137972 3.486267 4.023008 2.440182 6 7 8 9 10 6 H 0.000000 7 C 3.453952 0.000000 8 C 4.216260 2.832990 0.000000 9 H 3.726915 4.661613 2.702535 0.000000 10 C 4.914122 2.436959 1.346993 4.043405 0.000000 11 C 4.599869 1.346838 2.439443 4.876611 1.458118 12 H 4.919334 3.923038 1.090171 2.442035 2.129966 13 H 5.996568 3.392984 2.133603 4.764732 1.089408 14 H 5.560234 2.134190 3.394491 5.934369 2.184208 15 O 2.728468 4.545191 4.568340 3.989806 5.328009 16 S 3.503122 4.755612 3.939203 3.230427 4.847790 17 O 4.630844 4.975869 3.754385 3.647538 4.507749 18 H 2.098297 4.216299 3.453279 1.801866 4.598984 19 H 1.800697 2.702748 4.660441 5.102514 4.872958 11 12 13 14 15 11 C 0.000000 12 H 3.442702 0.000000 13 H 2.184183 2.492126 0.000000 14 H 1.088624 4.305925 2.458581 0.000000 15 O 5.326246 5.006049 6.241421 6.247758 0.000000 16 S 5.219575 4.112294 5.628597 6.172930 1.409199 17 O 5.090232 3.759668 5.065805 5.935380 2.628790 18 H 4.916468 3.722434 5.559811 5.998835 3.104276 19 H 4.042736 5.609583 5.931140 4.764328 3.689099 16 17 18 19 16 S 0.000000 17 O 1.407599 0.000000 18 H 3.027500 4.019770 0.000000 19 H 4.607911 5.487596 3.726047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5000688 0.6824650 0.5910206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8031212638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 0.000045 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127937186870E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123977 0.000053953 -0.000083964 2 6 0.000142517 0.000056511 0.000000467 3 6 0.000059330 0.000052014 -0.000029169 4 6 0.000083450 0.000105612 0.000007705 5 1 0.000020227 -0.000018144 0.000028822 6 1 0.000018082 0.000006114 -0.000024247 7 6 0.000220741 0.000014555 0.000145089 8 6 -0.000030725 0.000023843 -0.000096722 9 1 0.000002792 0.000012208 -0.000000881 10 6 0.000019944 0.000010186 -0.000024955 11 6 0.000162562 -0.000033454 0.000131219 12 1 -0.000006794 0.000021777 -0.000022724 13 1 -0.000005757 0.000006140 -0.000005324 14 1 0.000010015 -0.000009234 0.000025557 15 8 -0.000394511 -0.000153465 0.000112274 16 16 -0.000361394 -0.000184272 -0.000051885 17 8 -0.000093535 0.000028094 -0.000112359 18 1 0.000015772 0.000007302 0.000002843 19 1 0.000013305 0.000000261 -0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394511 RMS 0.000101497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032488153 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.24154 # 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 0.299464 2.215257 0.724287 2 6 0 1.032018 1.116654 0.475363 3 6 0 0.650766 -0.232206 0.972041 4 6 0 -0.380364 -0.433518 1.812589 5 1 0 2.554231 2.214528 -0.647483 6 1 0 -0.627285 2.208405 1.282773 7 6 0 2.254060 1.212146 -0.340829 8 6 0 1.453874 -1.372553 0.498891 9 1 0 -0.656031 -1.407680 2.187773 10 6 0 2.536844 -1.207755 -0.284931 11 6 0 2.958500 0.123464 -0.704830 12 1 0 1.126900 -2.362498 0.817573 13 1 0 3.130580 -2.052738 -0.631727 14 1 0 3.854827 0.194147 -1.318601 15 8 0 -2.315518 1.018235 -0.506167 16 16 0 -2.247604 -0.387326 -0.433887 17 8 0 -1.863057 -1.459023 -1.261311 18 1 0 -0.980557 0.364313 2.225771 19 1 0 0.561769 3.199172 0.362376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343699 0.000000 3 C 2.484929 1.487100 0.000000 4 C 2.943225 2.487173 1.345466 0.000000 5 H 2.639267 2.187063 3.497506 4.655744 0.000000 6 H 1.082043 2.144089 2.772464 2.705815 3.721287 7 C 2.441547 1.472643 2.525932 3.779631 1.090372 8 C 3.775691 2.524811 1.472835 2.443772 3.923278 9 H 4.022491 3.486276 2.137163 1.079698 5.609355 10 C 4.212054 2.871485 2.467582 3.675477 3.441478 11 C 3.672663 2.467918 2.874724 4.218489 2.130557 12 H 4.652869 3.497229 2.188311 2.642512 5.013266 13 H 5.298091 3.959123 3.469277 4.574198 4.306041 14 H 4.571530 3.469522 3.961669 5.304259 2.494773 15 O 3.128099 3.489854 3.542251 3.350975 5.016527 16 S 3.821304 3.720835 3.225096 2.921536 5.465610 17 O 4.703130 4.246364 3.579420 3.563551 5.777906 18 H 2.705347 2.771354 2.142170 1.080502 4.916668 19 H 1.080682 2.137938 3.486254 4.023328 2.441156 6 7 8 9 10 6 H 0.000000 7 C 3.454095 0.000000 8 C 4.215324 2.833036 0.000000 9 H 3.727724 4.661110 2.702824 0.000000 10 C 4.913202 2.437008 1.346981 4.043351 0.000000 11 C 4.599501 1.346834 2.439449 4.876105 1.458168 12 H 4.918001 3.923068 1.090166 2.442943 2.129997 13 H 5.995348 3.392989 2.133610 4.764882 1.089398 14 H 5.560011 2.134201 3.394466 5.933663 2.184235 15 O 2.732570 4.576678 4.575404 3.987013 5.343163 16 S 3.508586 4.778279 3.942295 3.232232 4.856566 17 O 4.631363 4.993304 3.756038 3.654548 4.513932 18 H 2.101125 4.215330 3.453299 1.801865 4.598601 19 H 1.800722 2.703076 4.659952 5.102764 4.872466 11 12 13 14 15 11 C 0.000000 12 H 3.442743 0.000000 13 H 2.184218 2.492219 0.000000 14 H 1.088629 4.305956 2.458622 0.000000 15 O 5.353069 5.003188 6.253528 6.277924 0.000000 16 S 5.238115 4.105452 5.633613 6.193585 1.409056 17 O 5.105032 3.752049 5.068065 5.952349 2.629025 18 H 4.915548 3.722888 5.559575 5.997706 3.110181 19 H 4.042676 5.608810 5.930395 4.764461 3.713439 16 17 18 19 16 S 0.000000 17 O 1.407494 0.000000 18 H 3.040419 4.032753 0.000000 19 H 4.624888 5.496810 3.726586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5019748 0.6786102 0.5874943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5616951662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 0.000052 0.000078 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) = -0.128440595011E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101601 0.000038322 -0.000100310 2 6 0.000127192 0.000054822 -0.000008168 3 6 0.000052959 0.000044858 -0.000033049 4 6 0.000076594 0.000093348 0.000001323 5 1 0.000017203 -0.000019187 0.000028940 6 1 0.000019051 0.000004082 -0.000027720 7 6 0.000203104 0.000014789 0.000142936 8 6 -0.000024595 0.000021275 -0.000096663 9 1 0.000002639 0.000010941 -0.000001298 10 6 0.000023402 0.000014140 -0.000019253 11 6 0.000157802 -0.000033241 0.000132827 12 1 -0.000005068 0.000022744 -0.000022918 13 1 -0.000004383 0.000006452 -0.000004660 14 1 0.000007824 -0.000009354 0.000027100 15 8 -0.000352145 -0.000140467 0.000120672 16 16 -0.000336239 -0.000164889 -0.000036312 17 8 -0.000092351 0.000035915 -0.000101965 18 1 0.000014808 0.000005907 0.000001980 19 1 0.000010602 -0.000000457 -0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352145 RMS 0.000094027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037922534 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 8.50732 # 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 0.305347 2.218214 0.717131 2 6 0 1.039512 1.119223 0.475029 3 6 0 0.653882 -0.229114 0.969831 4 6 0 -0.375681 -0.427867 1.812761 5 1 0 2.574714 2.215566 -0.631654 6 1 0 -0.626253 2.211939 1.267587 7 6 0 2.267845 1.213133 -0.331946 8 6 0 1.451891 -1.371490 0.492870 9 1 0 -0.654127 -1.401488 2.187211 10 6 0 2.538671 -1.208392 -0.286001 11 6 0 2.969489 0.122860 -0.696573 12 1 0 1.118131 -2.361299 0.804842 13 1 0 3.128923 -2.054709 -0.635447 14 1 0 3.870224 0.192186 -1.304018 15 8 0 -2.332205 1.013593 -0.499953 16 16 0 -2.255758 -0.391730 -0.434328 17 8 0 -1.867342 -1.458025 -1.266741 18 1 0 -0.972159 0.371616 2.228122 19 1 0 0.571192 3.201869 0.357164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343649 0.000000 3 C 2.484904 1.487128 0.000000 4 C 2.943799 2.487124 1.345375 0.000000 5 H 2.639934 2.187135 3.497258 4.654861 0.000000 6 H 1.082091 2.144050 2.772389 2.707134 3.722005 7 C 2.441751 1.472694 2.525782 3.779005 1.090352 8 C 3.775027 2.524683 1.472865 2.443881 3.923297 9 H 4.022931 3.486254 2.137139 1.079668 5.608431 10 C 4.211370 2.871313 2.467495 3.675251 3.441550 11 C 3.672426 2.467833 2.874513 4.217845 2.130606 12 H 4.651908 3.496997 2.188370 2.643017 5.013267 13 H 5.297162 3.958869 3.469229 4.574122 4.306091 14 H 4.571452 3.469486 3.961406 5.303441 2.494892 15 O 3.144692 3.511442 3.552648 3.354764 5.053706 16 S 3.833657 3.737474 3.234828 2.930086 5.492758 17 O 4.708615 4.257437 3.587346 3.573459 5.799178 18 H 2.706482 2.771114 2.142004 1.080501 4.915159 19 H 1.080660 2.137903 3.486236 4.023718 2.442264 6 7 8 9 10 6 H 0.000000 7 C 3.454261 0.000000 8 C 4.214241 2.833086 0.000000 9 H 3.728718 4.660506 2.703147 0.000000 10 C 4.912132 2.437056 1.346971 4.043269 0.000000 11 C 4.599080 1.346830 2.439459 4.875494 1.458220 12 H 4.916453 3.923097 1.090158 2.443989 2.130039 13 H 5.993928 3.392987 2.133619 4.765036 1.089387 14 H 5.559754 2.134215 3.394440 5.932810 2.184265 15 O 2.733222 4.607440 4.581889 3.983643 5.358025 16 S 3.511537 4.800942 3.945413 3.233775 4.865746 17 O 4.629444 5.010858 3.757795 3.661266 4.520743 18 H 2.104535 4.214229 3.453337 1.801864 4.598170 19 H 1.800751 2.703438 4.659362 5.103075 4.871862 11 12 13 14 15 11 C 0.000000 12 H 3.442792 0.000000 13 H 2.184254 2.492331 0.000000 14 H 1.088632 4.305995 2.458669 0.000000 15 O 5.379593 4.999721 6.265522 6.308040 0.000000 16 S 5.257069 4.098521 5.639214 6.214899 1.408930 17 O 5.120471 3.744384 5.071216 5.970281 2.629251 18 H 4.914500 3.723421 5.559313 5.996406 3.115165 19 H 4.042584 5.607887 5.929493 4.764591 3.735360 16 17 18 19 16 S 0.000000 17 O 1.407396 0.000000 18 H 3.052698 4.045121 0.000000 19 H 4.640265 5.504373 3.727298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044890 0.6748424 0.5840431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3359175693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 0.000059 0.000072 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) = -0.128910947714E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081913 0.000022341 -0.000115848 2 6 0.000112739 0.000054853 -0.000016132 3 6 0.000047349 0.000038428 -0.000036499 4 6 0.000070743 0.000082115 -0.000004174 5 1 0.000014287 -0.000020063 0.000029119 6 1 0.000020700 0.000001976 -0.000031265 7 6 0.000186284 0.000015367 0.000141640 8 6 -0.000018123 0.000018760 -0.000096903 9 1 0.000002545 0.000009708 -0.000001611 10 6 0.000026535 0.000017645 -0.000013711 11 6 0.000153589 -0.000033015 0.000134522 12 1 -0.000003364 0.000023560 -0.000023106 13 1 -0.000003075 0.000006613 -0.000004054 14 1 0.000005474 -0.000009478 0.000028739 15 8 -0.000313877 -0.000127975 0.000128447 16 16 -0.000314090 -0.000147492 -0.000022538 17 8 -0.000091715 0.000043082 -0.000092750 18 1 0.000013906 0.000004707 0.000001216 19 1 0.000008179 -0.000001132 -0.000005092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314090 RMS 0.000087765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044284920 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.77309 # 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 0.310129 2.220630 0.708499 2 6 0 1.046563 1.121530 0.474185 3 6 0 0.656843 -0.226295 0.967244 4 6 0 -0.371100 -0.422647 1.812569 5 1 0 2.595090 2.216599 -0.615212 6 1 0 -0.626700 2.214663 1.250129 7 6 0 2.281597 1.214101 -0.322745 8 6 0 1.450049 -1.370505 0.486592 9 1 0 -0.652143 -1.395756 2.186328 10 6 0 2.540923 -1.208900 -0.286836 11 6 0 2.980854 0.122399 -0.687676 12 1 0 1.109520 -2.360178 0.791559 13 1 0 3.127968 -2.056383 -0.638813 14 1 0 3.886294 0.190508 -1.288229 15 8 0 -2.347996 1.009195 -0.492951 16 16 0 -2.263867 -0.395893 -0.434444 17 8 0 -1.871847 -1.456639 -1.272082 18 1 0 -0.963916 0.378389 2.230173 19 1 0 0.579269 3.204022 0.350331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343600 0.000000 3 C 2.484875 1.487152 0.000000 4 C 2.944479 2.487071 1.345286 0.000000 5 H 2.640695 2.187212 3.496955 4.653818 0.000000 6 H 1.082149 2.144024 2.772324 2.708703 3.722825 7 C 2.441978 1.472745 2.525597 3.778269 1.090329 8 C 3.774243 2.524518 1.472895 2.444021 3.923315 9 H 4.023456 3.486225 2.137112 1.079640 5.607339 10 C 4.210560 2.871092 2.467385 3.674993 3.441629 11 C 3.672145 2.467724 2.874261 4.217096 2.130666 12 H 4.650778 3.496711 2.188434 2.643620 5.013263 13 H 5.296066 3.958554 3.469165 4.574041 4.306146 14 H 4.571354 3.469434 3.961090 5.302482 2.495036 15 O 3.158589 3.531431 3.561975 3.357635 5.089879 16 S 3.844212 3.753282 3.244077 2.938086 5.519714 17 O 4.712328 4.267730 3.594802 3.582800 5.820453 18 H 2.707865 2.770880 2.141843 1.080500 4.913425 19 H 1.080638 2.137867 3.486211 4.024185 2.443524 6 7 8 9 10 6 H 0.000000 7 C 3.454454 0.000000 8 C 4.212993 2.833140 0.000000 9 H 3.729912 4.659789 2.703508 0.000000 10 C 4.910894 2.437103 1.346964 4.043158 0.000000 11 C 4.598598 1.346828 2.439473 4.874768 1.458277 12 H 4.914664 3.923125 1.090146 2.445189 2.130092 13 H 5.992285 3.392979 2.133630 4.765196 1.089375 14 H 5.559458 2.134233 3.394412 5.931795 2.184297 15 O 2.730265 4.637250 4.587769 3.979729 5.372519 16 S 3.511853 4.823463 3.948588 3.235092 4.875323 17 O 4.624976 5.028438 3.759700 3.667694 4.528203 18 H 2.108579 4.212975 3.453394 1.801864 4.597686 19 H 1.800785 2.703838 4.658661 5.103451 4.871135 11 12 13 14 15 11 C 0.000000 12 H 3.442850 0.000000 13 H 2.184290 2.492467 0.000000 14 H 1.088634 4.306041 2.458723 0.000000 15 O 5.405642 4.995704 6.277359 6.337909 0.000000 16 S 5.276348 4.091606 5.645430 6.236769 1.408820 17 O 5.136496 3.736782 5.075320 5.989118 2.629468 18 H 4.913306 3.724043 5.559021 5.994913 3.119135 19 H 4.042458 5.606797 5.928418 4.764720 3.754633 16 17 18 19 16 S 0.000000 17 O 1.407302 0.000000 18 H 3.064240 4.056779 0.000000 19 H 4.653888 5.510168 3.728193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076134 0.6711791 0.5806878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1270895815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000476 0.000181 -0.000091 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129354342405E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064929 0.000006068 -0.000130571 2 6 0.000099045 0.000056454 -0.000023468 3 6 0.000042447 0.000032728 -0.000039630 4 6 0.000065645 0.000071840 -0.000009057 5 1 0.000011524 -0.000020700 0.000029293 6 1 0.000022925 -0.000000192 -0.000034781 7 6 0.000170309 0.000016187 0.000141015 8 6 -0.000011414 0.000016346 -0.000097387 9 1 0.000002500 0.000008517 -0.000001845 10 6 0.000029398 0.000020634 -0.000008252 11 6 0.000149922 -0.000032583 0.000136319 12 1 -0.000001719 0.000024144 -0.000023253 13 1 -0.000001835 0.000006620 -0.000003483 14 1 0.000003026 -0.000009561 0.000030417 15 8 -0.000279412 -0.000116178 0.000135768 16 16 -0.000294798 -0.000131904 -0.000010300 17 8 -0.000091564 0.000049660 -0.000084668 18 1 0.000013032 0.000003707 0.000000528 19 1 0.000006040 -0.000001786 -0.000006646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294798 RMS 0.000082665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051109305 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.03885 # 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 0.313775 2.222467 0.698411 2 6 0 1.053117 1.123555 0.472822 3 6 0 0.659637 -0.223779 0.964292 4 6 0 -0.366645 -0.417906 1.812008 5 1 0 2.615185 2.217631 -0.598246 6 1 0 -0.628611 2.216516 1.230453 7 6 0 2.295211 1.215050 -0.313277 8 6 0 1.448392 -1.369611 0.480102 9 1 0 -0.650072 -1.390534 2.185138 10 6 0 2.543613 -1.209271 -0.287412 11 6 0 2.992523 0.122094 -0.678172 12 1 0 1.101172 -2.359151 0.777815 13 1 0 3.127768 -2.057739 -0.641780 14 1 0 3.902926 0.189139 -1.271294 15 8 0 -2.362776 1.005085 -0.485190 16 16 0 -2.271895 -0.399783 -0.434236 17 8 0 -1.876565 -1.454863 -1.277310 18 1 0 -0.955892 0.384574 2.231881 19 1 0 0.585936 3.205600 0.341884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343548 0.000000 3 C 2.484841 1.487172 0.000000 4 C 2.945274 2.487015 1.345199 0.000000 5 H 2.641558 2.187292 3.496595 4.652600 0.000000 6 H 1.082218 2.144009 2.772267 2.710537 3.723755 7 C 2.442230 1.472794 2.525374 3.777414 1.090303 8 C 3.773332 2.524316 1.472924 2.444192 3.923333 9 H 4.024070 3.486190 2.137082 1.079612 5.606067 10 C 4.209614 2.870822 2.467251 3.674701 3.441715 11 C 3.671816 2.467591 2.873965 4.216231 2.130739 12 H 4.649465 3.496366 2.188502 2.644329 5.013254 13 H 5.294793 3.958175 3.469085 4.573953 4.306208 14 H 4.571232 3.469365 3.960716 5.301367 2.495206 15 O 3.169678 3.549669 3.570166 3.359548 5.124758 16 S 3.852892 3.768158 3.252804 2.945492 5.546287 17 O 4.714214 4.277176 3.601758 3.591521 5.841588 18 H 2.709509 2.770649 2.141684 1.080500 4.911446 19 H 1.080617 2.137829 3.486182 4.024732 2.444949 6 7 8 9 10 6 H 0.000000 7 C 3.454674 0.000000 8 C 4.211564 2.833200 0.000000 9 H 3.731313 4.658952 2.703912 0.000000 10 C 4.909474 2.437151 1.346958 4.043017 0.000000 11 C 4.598049 1.346827 2.439492 4.873919 1.458337 12 H 4.912613 3.923152 1.090131 2.446556 2.130157 13 H 5.990400 3.392965 2.133645 4.765365 1.089363 14 H 5.559121 2.134254 3.394381 5.930606 2.184332 15 O 2.723660 4.665885 4.593035 3.975299 5.386571 16 S 3.509500 4.845696 3.951850 3.236205 4.885279 17 O 4.617930 5.045939 3.761795 3.673822 4.536319 18 H 2.113287 4.211554 3.453473 1.801866 4.597142 19 H 1.800824 2.704283 4.657841 5.103896 4.870277 11 12 13 14 15 11 C 0.000000 12 H 3.442918 0.000000 13 H 2.184328 2.492627 0.000000 14 H 1.088634 4.306095 2.458784 0.000000 15 O 5.431035 4.991213 6.288997 6.367319 0.000000 16 S 5.295843 4.084822 5.652278 6.259066 1.408726 17 O 5.153035 3.729369 5.080424 6.008768 2.629676 18 H 4.911953 3.724762 5.558696 5.993208 3.121991 19 H 4.042299 5.605529 5.927161 4.764851 3.771104 16 17 18 19 16 S 0.000000 17 O 1.407214 0.000000 18 H 3.074940 4.067626 0.000000 19 H 4.665656 5.514129 3.729278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113370 0.6676369 0.5774477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9362514246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000459 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000058 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) = -0.129776426844E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050580 -0.000010273 -0.000144413 2 6 0.000086078 0.000059291 -0.000030194 3 6 0.000038180 0.000027755 -0.000042559 4 6 0.000061068 0.000062442 -0.000013564 5 1 0.000008975 -0.000021031 0.000029399 6 1 0.000025527 -0.000002378 -0.000038131 7 6 0.000155266 0.000017121 0.000140805 8 6 -0.000004536 0.000014057 -0.000097977 9 1 0.000002477 0.000007377 -0.000002040 10 6 0.000032051 0.000023052 -0.000002819 11 6 0.000146731 -0.000031761 0.000138169 12 1 -0.000000176 0.000024421 -0.000023319 13 1 -0.000000676 0.000006481 -0.000002926 14 1 0.000000571 -0.000009559 0.000032059 15 8 -0.000248450 -0.000105211 0.000142728 16 16 -0.000278185 -0.000117902 0.000000676 17 8 -0.000091829 0.000055645 -0.000077690 18 1 0.000012155 0.000002910 -0.000000090 19 1 0.000004192 -0.000002438 -0.000008113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278185 RMS 0.000078650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058150242 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.30461 # 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 0.316299 2.223703 0.686933 2 6 0 1.059137 1.125286 0.470947 3 6 0 0.662256 -0.221587 0.960995 4 6 0 -0.362343 -0.413678 1.811070 5 1 0 2.634827 2.218668 -0.580875 6 1 0 -0.631910 2.217460 1.208691 7 6 0 2.308580 1.215981 -0.303604 8 6 0 1.446963 -1.368816 0.473460 9 1 0 -0.647920 -1.385859 2.183649 10 6 0 2.546748 -1.209500 -0.287708 11 6 0 3.004411 0.121954 -0.668113 12 1 0 1.093196 -2.358229 0.763724 13 1 0 3.128361 -2.058763 -0.644303 14 1 0 3.919991 0.188096 -1.253313 15 8 0 -2.376461 1.001293 -0.476713 16 16 0 -2.279809 -0.403378 -0.433713 17 8 0 -1.881484 -1.452704 -1.282402 18 1 0 -0.948162 0.390130 2.233192 19 1 0 0.591187 3.206589 0.331884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343495 0.000000 3 C 2.484802 1.487188 0.000000 4 C 2.946187 2.486955 1.345113 0.000000 5 H 2.642524 2.187376 3.496175 4.651201 0.000000 6 H 1.082299 2.144003 2.772214 2.712640 3.724797 7 C 2.442509 1.472842 2.525113 3.776435 1.090273 8 C 3.772289 2.524076 1.472953 2.444398 3.923351 9 H 4.024775 3.486150 2.137048 1.079586 5.604608 10 C 4.208529 2.870500 2.467091 3.674372 3.441808 11 C 3.671437 2.467433 2.873622 4.215245 2.130824 12 H 4.647964 3.495963 2.188576 2.645148 5.013238 13 H 5.293336 3.957732 3.468987 4.573858 4.306276 14 H 4.571088 3.469277 3.960282 5.300090 2.495404 15 O 3.177942 3.566057 3.577183 3.360471 5.158086 16 S 3.859686 3.782034 3.260982 2.952259 5.572291 17 O 4.714286 4.285734 3.608197 3.599574 5.862438 18 H 2.711414 2.770417 2.141525 1.080499 4.909209 19 H 1.080597 2.137788 3.486148 4.025363 2.446544 6 7 8 9 10 6 H 0.000000 7 C 3.454920 0.000000 8 C 4.209947 2.833265 0.000000 9 H 3.732922 4.657992 2.704362 0.000000 10 C 4.907864 2.437199 1.346953 4.042846 0.000000 11 C 4.597431 1.346828 2.439514 4.872943 1.458401 12 H 4.910287 3.923178 1.090111 2.448096 2.130234 13 H 5.988265 3.392944 2.133663 4.765544 1.089349 14 H 5.558739 2.134278 3.394346 5.929237 2.184369 15 O 2.713505 4.693151 4.597697 3.970375 5.400122 16 S 3.504548 4.867501 3.955232 3.237115 4.895590 17 O 4.608371 5.063256 3.764127 3.679627 4.545086 18 H 2.118667 4.209956 3.453574 1.801871 4.596537 19 H 1.800870 2.704774 4.656901 5.104410 4.869287 11 12 13 14 15 11 C 0.000000 12 H 3.442994 0.000000 13 H 2.184367 2.492813 0.000000 14 H 1.088632 4.306156 2.458851 0.000000 15 O 5.455608 4.986341 6.300405 6.396069 0.000000 16 S 5.315440 4.078292 5.659766 6.281648 1.408649 17 O 5.169997 3.722275 5.086554 6.029111 2.629874 18 H 4.910431 3.725582 5.558336 5.991281 3.123643 19 H 4.042106 5.604079 5.925718 4.764985 3.784719 16 17 18 19 16 S 0.000000 17 O 1.407131 0.000000 18 H 3.084692 4.077564 0.000000 19 H 4.675535 5.516252 3.730551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156354 0.6642294 0.5743385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7639924084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000440 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130182227363E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038717 -0.000026278 -0.000157208 2 6 0.000073865 0.000062874 -0.000036349 3 6 0.000034507 0.000023460 -0.000045374 4 6 0.000056787 0.000053829 -0.000017903 5 1 0.000006697 -0.000021016 0.000029380 6 1 0.000028274 -0.000004510 -0.000041144 7 6 0.000141261 0.000018030 0.000140712 8 6 0.000002403 0.000011929 -0.000098512 9 1 0.000002457 0.000006300 -0.000002230 10 6 0.000034574 0.000024872 0.000002608 11 6 0.000143919 -0.000030407 0.000139998 12 1 0.000001233 0.000024342 -0.000023265 13 1 0.000000400 0.000006219 -0.000002356 14 1 -0.000001784 -0.000009437 0.000033582 15 8 -0.000220699 -0.000095291 0.000149350 16 16 -0.000264012 -0.000105227 0.000010546 17 8 -0.000092470 0.000061101 -0.000071693 18 1 0.000011248 0.000002309 -0.000000656 19 1 0.000002622 -0.000003099 -0.000009487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264012 RMS 0.000075605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064883609 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.57038 # 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 0.317759 2.224339 0.674182 2 6 0 1.064609 1.126719 0.468579 3 6 0 0.664697 -0.219727 0.957375 4 6 0 -0.358232 -0.409979 1.809738 5 1 0 2.653859 2.219713 -0.563235 6 1 0 -0.636458 2.217494 1.185057 7 6 0 2.321609 1.216898 -0.293798 8 6 0 1.445801 -1.368126 0.466731 9 1 0 -0.645713 -1.381749 2.181852 10 6 0 2.550323 -1.209587 -0.287703 11 6 0 3.016433 0.121982 -0.657568 12 1 0 1.085692 -2.357419 0.749417 13 1 0 3.129771 -2.059454 -0.646337 14 1 0 3.937347 0.187388 -1.234412 15 8 0 -2.389006 0.997836 -0.467584 16 16 0 -2.287583 -0.406667 -0.432892 17 8 0 -1.886591 -1.450182 -1.287342 18 1 0 -0.940803 0.395039 2.234044 19 1 0 0.595073 3.206995 0.320446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343438 0.000000 3 C 2.484758 1.487201 0.000000 4 C 2.947215 2.486890 1.345028 0.000000 5 H 2.643593 2.187463 3.495696 4.649621 0.000000 6 H 1.082391 2.144005 2.772163 2.715005 3.725951 7 C 2.442813 1.472888 2.524813 3.775332 1.090241 8 C 3.771116 2.523799 1.472982 2.444637 3.923369 9 H 4.025570 3.486103 2.137010 1.079561 5.602964 10 C 4.207305 2.870128 2.466907 3.674007 3.441909 11 C 3.671008 2.467250 2.873234 4.214136 2.130923 12 H 4.646276 3.495501 2.188655 2.646076 5.013217 13 H 5.291697 3.957225 3.468873 4.573755 4.306352 14 H 4.570921 3.469171 3.959788 5.298650 2.495629 15 O 3.183476 3.580568 3.583025 3.360384 5.189665 16 S 3.864662 3.794879 3.268600 2.958344 5.597563 17 O 4.712625 4.293397 3.614117 3.606912 5.882869 18 H 2.713574 2.770180 2.141366 1.080499 4.906710 19 H 1.080576 2.137746 3.486108 4.026075 2.448310 6 7 8 9 10 6 H 0.000000 7 C 3.455193 0.000000 8 C 4.208143 2.833336 0.000000 9 H 3.734734 4.656909 2.704858 0.000000 10 C 4.906066 2.437248 1.346950 4.042646 0.000000 11 C 4.596743 1.346830 2.439540 4.871840 1.458470 12 H 4.907689 3.923204 1.090087 2.449809 2.130324 13 H 5.985881 3.392918 2.133685 4.765734 1.089335 14 H 5.558314 2.134305 3.394306 5.927689 2.184407 15 O 2.700040 4.718907 4.601789 3.964972 5.413136 16 S 3.497170 4.888758 3.958772 3.237809 4.906230 17 O 4.596459 5.080294 3.766742 3.685074 4.554489 18 H 2.124698 4.208178 3.453697 1.801882 4.595868 19 H 1.800925 2.705311 4.655842 5.104993 4.868167 11 12 13 14 15 11 C 0.000000 12 H 3.443080 0.000000 13 H 2.184407 2.493025 0.000000 14 H 1.088627 4.306223 2.458924 0.000000 15 O 5.479232 4.981199 6.311567 6.423986 0.000000 16 S 5.335029 4.072133 5.667891 6.304371 1.408588 17 O 5.187289 3.715633 5.093721 6.050016 2.630059 18 H 4.908737 3.726503 5.557941 5.989128 3.124012 19 H 4.041881 5.602448 5.924091 4.765125 3.795537 16 17 18 19 16 S 0.000000 17 O 1.407054 0.000000 18 H 3.093396 4.086504 0.000000 19 H 4.683565 5.516605 3.732006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5204730 0.6609644 0.5713699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6103137165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130575975533E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029131 -0.000041413 -0.000168720 2 6 0.000062537 0.000066598 -0.000041970 3 6 0.000031401 0.000019763 -0.000048143 4 6 0.000052591 0.000045914 -0.000022250 5 1 0.000004719 -0.000020647 0.000029177 6 1 0.000030898 -0.000006506 -0.000043643 7 6 0.000128382 0.000018774 0.000140426 8 6 0.000009315 0.000010002 -0.000098809 9 1 0.000002431 0.000005308 -0.000002434 10 6 0.000037041 0.000026103 0.000008041 11 6 0.000141392 -0.000028443 0.000141740 12 1 0.000002480 0.000023893 -0.000023068 13 1 0.000001382 0.000005862 -0.000001758 14 1 -0.000003953 -0.000009173 0.000034896 15 8 -0.000195909 -0.000086549 0.000155551 16 16 -0.000252032 -0.000093633 0.000019470 17 8 -0.000093424 0.000066030 -0.000066572 18 1 0.000010293 0.000001872 -0.000001187 19 1 0.000001324 -0.000003755 -0.000010745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252032 RMS 0.000073379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070829544 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.83615 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105455 2.021891 0.533524 2 6 0 0.802125 1.003797 0.370213 3 6 0 0.531139 -0.325925 0.897429 4 6 0 -0.648432 -0.612405 1.552212 5 1 0 2.147555 2.181280 -0.880253 6 1 0 -0.842835 2.050817 1.329389 7 6 0 1.973939 1.182986 -0.477710 8 6 0 1.469149 -1.391419 0.562311 9 1 0 -0.876301 -1.619844 1.877642 10 6 0 2.557899 -1.159806 -0.210968 11 6 0 2.819542 0.158791 -0.746048 12 1 0 1.257365 -2.383426 0.959963 13 1 0 3.261976 -1.955422 -0.455358 14 1 0 3.702678 0.291371 -1.367088 15 8 0 -1.709638 1.146719 -0.420958 16 16 0 -2.019113 -0.269707 -0.262700 17 8 0 -1.773275 -1.369909 -1.138439 18 1 0 -1.202092 0.135525 2.108539 19 1 0 -0.041070 2.944884 -0.030638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373640 0.000000 3 C 2.459658 1.455868 0.000000 4 C 2.876120 2.472519 1.379203 0.000000 5 H 2.664624 2.181814 3.472611 4.641024 0.000000 6 H 1.085342 2.173054 2.779082 2.679589 3.720479 7 C 2.459723 1.457474 2.499898 3.771053 1.090310 8 C 3.759108 2.493769 1.458576 2.463923 3.912213 9 H 3.957662 3.460195 2.148472 1.082941 5.585538 10 C 4.215556 2.846347 2.455943 3.699866 3.432081 11 C 3.696492 2.455615 2.858802 4.231263 2.135425 12 H 4.630977 3.468188 2.182802 2.668208 5.001538 13 H 5.304384 3.935659 3.455830 4.596229 4.305203 14 H 4.594442 3.455282 3.945599 5.317075 2.495430 15 O 2.061641 2.637296 2.987960 2.848522 4.019852 16 S 3.089899 3.159394 2.802292 2.300024 4.873379 17 O 4.132964 3.813554 3.247304 3.013086 5.296273 18 H 2.691033 2.791515 2.164211 1.084176 4.933368 19 H 1.083670 2.153944 3.447741 3.940635 2.468808 6 7 8 9 10 6 H 0.000000 7 C 3.457304 0.000000 8 C 4.216950 2.822059 0.000000 9 H 3.711530 4.639764 2.698779 0.000000 10 C 4.924001 2.429163 1.355353 4.045696 0.000000 11 C 4.615214 1.355000 2.436907 4.868937 1.446881 12 H 4.920348 3.911480 1.089522 2.444938 2.135349 13 H 6.007058 3.392512 2.137283 4.762440 1.090163 14 H 5.570307 2.138810 3.397502 5.928581 2.180149 15 O 2.152314 3.684193 4.184931 3.692138 4.855515 16 S 3.050116 4.254528 3.755909 2.776680 4.663045 17 O 4.319405 4.582079 3.661465 3.156545 4.434345 18 H 2.098686 4.227650 3.443531 1.800214 4.603859 19 H 1.814347 2.713746 4.629889 5.017557 4.861649 11 12 13 14 15 11 C 0.000000 12 H 3.437112 0.000000 13 H 2.179483 2.490941 0.000000 14 H 1.087749 4.306886 2.464458 0.000000 15 O 4.647059 4.813728 5.860154 5.560571 0.000000 16 S 4.881579 4.086321 5.546949 5.854346 1.458452 17 O 4.856425 3.822995 5.114995 5.726970 2.617679 18 H 4.931809 3.703143 5.556395 6.013404 2.771005 19 H 4.056750 5.572980 5.924820 4.779422 2.483922 16 17 18 19 16 S 0.000000 17 O 1.427515 0.000000 18 H 2.540572 3.624286 0.000000 19 H 3.781547 4.779664 3.717061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663506 0.8142174 0.6911071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4372576303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.018734 -0.009119 -0.006773 Rot= 0.999990 0.002504 -0.001691 -0.003148 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558607899956E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002510265 -0.000868001 -0.001322523 2 6 0.000211932 -0.000818614 -0.000279674 3 6 0.000375485 0.000156067 -0.000592938 4 6 -0.001638645 0.000028654 -0.001433501 5 1 -0.000022654 -0.000003894 0.000007908 6 1 0.000195675 0.000062903 0.000018808 7 6 -0.000422284 0.000049467 0.000215450 8 6 -0.000212288 0.000175542 0.000195901 9 1 -0.000041656 -0.000005776 -0.000080042 10 6 0.000153985 0.000246653 -0.000070009 11 6 0.000030916 -0.000206877 0.000128509 12 1 -0.000001461 0.000009099 0.000006143 13 1 -0.000001559 0.000005588 0.000007760 14 1 -0.000003814 0.000014211 0.000013621 15 8 0.002444744 0.001341689 0.001158168 16 16 0.001213615 -0.000287957 0.001974896 17 8 0.000262602 0.000303634 0.000128049 18 1 0.000102079 -0.000092985 0.000043928 19 1 -0.000136406 -0.000109403 -0.000120453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510265 RMS 0.000728084 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 = 0.000006148 at pt 29 Maximum DWI gradient std dev = 0.107932165 at pt 30 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 0.26582 # 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 -0.123507 2.012746 0.521727 2 6 0 0.801388 0.999380 0.368090 3 6 0 0.532001 -0.325324 0.893838 4 6 0 -0.660164 -0.612120 1.538776 5 1 0 2.145390 2.180996 -0.878844 6 1 0 -0.837746 2.052842 1.338733 7 6 0 1.971502 1.182802 -0.476384 8 6 0 1.468383 -1.390135 0.563340 9 1 0 -0.882508 -1.620174 1.866956 10 6 0 2.558553 -1.158449 -0.211041 11 6 0 2.819514 0.158141 -0.745067 12 1 0 1.257136 -2.382274 0.960680 13 1 0 3.261804 -1.955123 -0.454599 14 1 0 3.702502 0.293006 -1.365705 15 8 0 -1.694058 1.153401 -0.413057 16 16 0 -2.015029 -0.269583 -0.256299 17 8 0 -1.771549 -1.368040 -1.137721 18 1 0 -1.198231 0.133372 2.113833 19 1 0 -0.061452 2.932311 -0.049076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380560 0.000000 3 C 2.456569 1.450455 0.000000 4 C 2.865714 2.470541 1.385444 0.000000 5 H 2.671666 2.181147 3.468006 4.638698 0.000000 6 H 1.085930 2.176852 2.780253 2.678353 3.719297 7 C 2.464568 1.454630 2.494818 3.769388 1.090230 8 C 3.757054 2.488532 1.455975 2.467285 3.910398 9 H 3.947637 3.456034 2.150450 1.083195 5.581799 10 C 4.217449 2.842402 2.453929 3.704116 3.430533 11 C 3.702121 2.453495 2.855252 4.232895 2.136418 12 H 4.627641 3.463301 2.182048 2.672766 4.999628 13 H 5.306367 3.931864 3.453455 4.599895 4.305095 14 H 4.599809 3.452748 3.942073 5.318657 2.495223 15 O 2.019634 2.619382 2.974885 2.827659 4.001783 16 S 3.064671 3.151561 2.795225 2.274926 4.868469 17 O 4.110903 3.806856 3.243584 2.995035 5.291983 18 H 2.687356 2.792144 2.166217 1.084419 4.932412 19 H 1.084096 2.157485 3.442885 3.929722 2.474498 6 7 8 9 10 6 H 0.000000 7 C 3.455935 0.000000 8 C 4.215870 2.820313 0.000000 9 H 3.711073 4.636086 2.697967 0.000000 10 C 4.924330 2.428270 1.357135 4.046253 0.000000 11 C 4.616022 1.356925 2.436112 4.867241 1.444539 12 H 4.919523 3.909635 1.089424 2.445447 2.136437 13 H 6.007173 3.392923 2.138169 4.762051 1.090216 14 H 5.569995 2.139857 3.397862 5.927282 2.179126 15 O 2.147330 3.666224 4.174202 3.681004 4.844601 16 S 3.053486 4.248564 3.749881 2.759512 4.659376 17 O 4.325187 4.577619 3.659407 3.143573 4.433109 18 H 2.101213 4.225842 3.440340 1.798764 4.602963 19 H 1.817171 2.715930 4.625904 5.007038 4.860553 11 12 13 14 15 11 C 0.000000 12 H 3.435740 0.000000 13 H 2.178503 2.490816 0.000000 14 H 1.087679 4.306855 2.465444 0.000000 15 O 4.633908 4.806006 5.850232 5.547132 0.000000 16 S 4.877976 4.080633 5.543044 5.851277 1.467134 17 O 4.853995 3.821635 5.113313 5.725058 2.624654 18 H 4.931146 3.699604 5.554329 6.012475 2.769743 19 H 4.059605 5.568042 5.924145 4.781923 2.441803 16 17 18 19 16 S 0.000000 17 O 1.429264 0.000000 18 H 2.539106 3.627056 0.000000 19 H 3.756531 4.754219 3.715441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745978 0.8173190 0.6929881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7693180619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000214 -0.000115 -0.000106 Rot= 1.000000 0.000020 0.000001 -0.000033 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) = -0.622035241446E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005726002 -0.002452669 -0.003297505 2 6 0.000151827 -0.001593204 -0.000681935 3 6 0.000617724 0.000245400 -0.001214924 4 6 -0.003687787 0.000097611 -0.003663556 5 1 -0.000051275 -0.000007546 0.000028651 6 1 0.000309806 0.000102677 0.000108281 7 6 -0.000835892 0.000044637 0.000481286 8 6 -0.000364602 0.000414195 0.000400687 9 1 -0.000122712 -0.000007730 -0.000216157 10 6 0.000295551 0.000489975 -0.000115684 11 6 0.000047652 -0.000365419 0.000295331 12 1 -0.000006162 0.000024127 0.000013560 13 1 -0.000007339 0.000008473 0.000014548 14 1 -0.000005805 0.000036457 0.000029596 15 8 0.006043535 0.003047217 0.002998659 16 16 0.002956416 -0.000345177 0.004803914 17 8 0.000651001 0.000671357 0.000282864 18 1 0.000173858 -0.000136125 0.000111367 19 1 -0.000439793 -0.000274256 -0.000378983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006043535 RMS 0.001736939 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 = 0.000004484 at pt 68 Maximum DWI gradient std dev = 0.038488425 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.53159 # 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 -0.142152 2.003685 0.510013 2 6 0 0.801194 0.994659 0.365937 3 6 0 0.533455 -0.324608 0.890116 4 6 0 -0.671975 -0.611696 1.525824 5 1 0 2.143373 2.180655 -0.877523 6 1 0 -0.830979 2.056225 1.348660 7 6 0 1.969090 1.182723 -0.474835 8 6 0 1.467532 -1.388758 0.564500 9 1 0 -0.887507 -1.620266 1.857888 10 6 0 2.559353 -1.156990 -0.211288 11 6 0 2.819591 0.157200 -0.744098 12 1 0 1.256817 -2.381155 0.961192 13 1 0 3.261457 -1.954972 -0.454096 14 1 0 3.702213 0.294510 -1.364616 15 8 0 -1.678572 1.161074 -0.405196 16 16 0 -2.011298 -0.269835 -0.250166 17 8 0 -1.769863 -1.366562 -1.137124 18 1 0 -1.193221 0.130903 2.120230 19 1 0 -0.080120 2.920757 -0.065758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388811 0.000000 3 C 2.453951 1.444615 0.000000 4 C 2.855311 2.468996 1.392698 0.000000 5 H 2.679590 2.180419 3.463052 4.636754 0.000000 6 H 1.086541 2.180976 2.782141 2.678520 3.717277 7 C 2.470071 1.451291 2.489213 3.767997 1.090139 8 C 3.755360 2.482762 1.452908 2.470923 3.908568 9 H 3.937682 3.451877 2.152776 1.083482 5.578146 10 C 4.219986 2.837940 2.451574 3.708960 3.428817 11 C 3.708669 2.451008 2.851177 4.234947 2.137626 12 H 4.624662 3.458040 2.181213 2.677692 4.997697 13 H 5.308957 3.927552 3.450650 4.603950 4.304976 14 H 4.605938 3.449773 3.938039 5.320656 2.494953 15 O 1.976913 2.602227 2.962794 2.807987 3.983705 16 S 3.039814 3.144620 2.789087 2.250510 4.864131 17 O 4.089140 3.800644 3.240470 2.977663 5.288058 18 H 2.684187 2.793083 2.168429 1.084651 4.931619 19 H 1.084611 2.161696 3.438395 3.919394 2.480047 6 7 8 9 10 6 H 0.000000 7 C 3.453770 0.000000 8 C 4.214969 2.818562 0.000000 9 H 3.712020 4.632330 2.696786 0.000000 10 C 4.924687 2.427370 1.359278 4.046845 0.000000 11 C 4.616556 1.359247 2.435257 4.865417 1.441772 12 H 4.919285 3.907778 1.089320 2.445637 2.137730 13 H 6.007301 3.393489 2.139229 4.761428 1.090266 14 H 5.569142 2.141110 3.398335 5.925912 2.177877 15 O 2.143762 3.648391 4.164124 3.671946 4.834360 16 S 3.059403 4.243098 3.744052 2.744168 4.656115 17 O 4.333139 4.573538 3.657424 3.132574 4.432066 18 H 2.105565 4.223849 3.436462 1.796907 4.601789 19 H 1.819831 2.717971 4.622161 4.997317 4.859631 11 12 13 14 15 11 C 0.000000 12 H 3.434170 0.000000 13 H 2.177295 2.490633 0.000000 14 H 1.087621 4.306801 2.466471 0.000000 15 O 4.621265 4.799054 5.840892 5.533921 0.000000 16 S 4.874814 4.075001 5.539243 5.848478 1.477241 17 O 4.851743 3.820095 5.111451 5.723158 2.633058 18 H 4.930287 3.695469 5.551773 6.011339 2.770306 19 H 4.062723 5.563479 5.923653 4.784376 2.401406 16 17 18 19 16 S 0.000000 17 O 1.431012 0.000000 18 H 2.539412 3.631153 0.000000 19 H 3.734077 4.731190 3.714946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823097 0.8202435 0.6947131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0761821320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000156 -0.000093 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749493964719E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010316052 -0.004618301 -0.006029688 2 6 0.000256000 -0.002700716 -0.001208643 3 6 0.001093681 0.000376222 -0.002092643 4 6 -0.006428039 0.000273940 -0.006563313 5 1 -0.000086693 -0.000015560 0.000054908 6 1 0.000491153 0.000191271 0.000281342 7 6 -0.001373847 0.000059917 0.000932188 8 6 -0.000583335 0.000767137 0.000711212 9 1 -0.000198536 -0.000001169 -0.000367271 10 6 0.000533071 0.000848377 -0.000229832 11 6 0.000100354 -0.000673141 0.000515779 12 1 -0.000014493 0.000045507 0.000019190 13 1 -0.000020014 0.000007692 0.000017114 14 1 -0.000014098 0.000062537 0.000040387 15 8 0.010879330 0.005870650 0.005493222 16 16 0.004984415 -0.000799199 0.008423889 17 8 0.001165743 0.000966441 0.000423048 18 1 0.000296202 -0.000190185 0.000245864 19 1 -0.000764842 -0.000471418 -0.000666753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010879330 RMS 0.003114765 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 = 0.000004755 at pt 68 Maximum DWI gradient std dev = 0.017188991 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 0.79741 # 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 -0.161317 1.994726 0.498361 2 6 0 0.801507 0.989759 0.363735 3 6 0 0.535404 -0.323901 0.886291 4 6 0 -0.683773 -0.611153 1.513373 5 1 0 2.141510 2.180282 -0.876281 6 1 0 -0.822807 2.060716 1.358678 7 6 0 1.966707 1.182762 -0.473069 8 6 0 1.466594 -1.387324 0.565778 9 1 0 -0.891643 -1.620185 1.849987 10 6 0 2.560299 -1.155446 -0.211691 11 6 0 2.819760 0.155991 -0.743138 12 1 0 1.256462 -2.380098 0.961547 13 1 0 3.260972 -1.954947 -0.453802 14 1 0 3.701809 0.295893 -1.363822 15 8 0 -1.663210 1.169629 -0.397380 16 16 0 -2.007892 -0.270436 -0.244272 17 8 0 -1.768211 -1.365401 -1.136619 18 1 0 -1.187357 0.128184 2.127259 19 1 0 -0.096989 2.910271 -0.080728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398253 0.000000 3 C 2.451926 1.438603 0.000000 4 C 2.844963 2.467922 1.400763 0.000000 5 H 2.688323 2.179586 3.457914 4.635167 0.000000 6 H 1.087230 2.185235 2.784651 2.679952 3.714365 7 C 2.476176 1.447475 2.483249 3.766846 1.090037 8 C 3.754051 2.476628 1.449383 2.474764 3.906770 9 H 3.927830 3.447826 2.155347 1.083820 5.574594 10 C 4.223145 2.833085 2.448924 3.714310 3.426974 11 C 3.716058 2.448200 2.846685 4.237345 2.139043 12 H 4.622091 3.452578 2.180260 2.682944 4.995797 13 H 5.312117 3.922834 3.447446 4.608315 4.304858 14 H 4.612754 3.446398 3.933609 5.322999 2.494625 15 O 1.933603 2.585823 2.951668 2.789527 3.965685 16 S 3.015345 3.138548 2.783771 2.226813 4.860348 17 O 4.067643 3.794903 3.237827 2.960972 5.284464 18 H 2.681427 2.794263 2.170780 1.084929 4.930894 19 H 1.085220 2.166381 3.434372 3.909718 2.485290 6 7 8 9 10 6 H 0.000000 7 C 3.450723 0.000000 8 C 4.214146 2.816852 0.000000 9 H 3.714183 4.628527 2.695310 0.000000 10 C 4.924953 2.426497 1.361768 4.047517 0.000000 11 C 4.616698 1.361946 2.434366 4.863497 1.438619 12 H 4.919542 3.905962 1.089215 2.445638 2.139216 13 H 6.007319 3.394217 2.140451 4.760642 1.090304 14 H 5.567653 2.142559 3.398935 5.924502 2.176428 15 O 2.141040 3.630730 4.154679 3.664565 4.824778 16 S 3.067270 4.238109 3.738405 2.730157 4.653243 17 O 4.342646 4.569797 3.655489 3.122995 4.431203 18 H 2.111467 4.221607 3.431974 1.794748 4.600360 19 H 1.822209 2.719754 4.618666 4.988403 4.858846 11 12 13 14 15 11 C 0.000000 12 H 3.432433 0.000000 13 H 2.175877 2.490386 0.000000 14 H 1.087581 4.306738 2.467541 0.000000 15 O 4.609124 4.792883 5.832129 5.520947 0.000000 16 S 4.872055 4.069481 5.535558 5.845922 1.488635 17 O 4.849632 3.818449 5.109450 5.721244 2.642703 18 H 4.929192 3.690882 5.548778 6.009969 2.772155 19 H 4.065989 5.559331 5.923295 4.786666 2.362869 16 17 18 19 16 S 0.000000 17 O 1.432717 0.000000 18 H 2.540932 3.636081 0.000000 19 H 3.714188 4.710548 3.715389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895051 0.8230009 0.6962850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3606288188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959910531077E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016169065 -0.007286763 -0.009416312 2 6 0.000531629 -0.004057180 -0.001906501 3 6 0.001818281 0.000465210 -0.003190811 4 6 -0.009757132 0.000517075 -0.009952087 5 1 -0.000126493 -0.000026923 0.000082618 6 1 0.000754973 0.000342907 0.000500134 7 6 -0.002013713 0.000129541 0.001564762 8 6 -0.000874838 0.001210270 0.001137284 9 1 -0.000265099 0.000008330 -0.000517281 10 6 0.000884088 0.001322306 -0.000416789 11 6 0.000194652 -0.001147635 0.000792132 12 1 -0.000024996 0.000068682 0.000020268 13 1 -0.000040042 0.000002531 0.000014346 14 1 -0.000029203 0.000091463 0.000043651 15 8 0.016812784 0.009904911 0.008534373 16 16 0.007133439 -0.001768219 0.012688747 17 8 0.001798216 0.001166584 0.000543128 18 1 0.000469021 -0.000263049 0.000433410 19 1 -0.001096502 -0.000680039 -0.000955073 ------------------------------------------------------------------- Cartesian Forces: Max 0.016812784 RMS 0.004820312 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 = 0.000003840 at pt 69 Maximum DWI gradient std dev = 0.009232638 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.06326 # 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 -0.180877 1.985815 0.486749 2 6 0 0.802173 0.984861 0.361427 3 6 0 0.537666 -0.323344 0.882434 4 6 0 -0.695451 -0.610543 1.501381 5 1 0 2.139771 2.179895 -0.875130 6 1 0 -0.813486 2.066080 1.368327 7 6 0 1.964360 1.182921 -0.471131 8 6 0 1.465590 -1.385866 0.567153 9 1 0 -0.895205 -1.620026 1.842876 10 6 0 2.561374 -1.153843 -0.212205 11 6 0 2.820002 0.154573 -0.742176 12 1 0 1.256113 -2.379129 0.961771 13 1 0 3.260378 -1.955023 -0.453670 14 1 0 3.701305 0.297187 -1.363281 15 8 0 -1.647937 1.178951 -0.389614 16 16 0 -2.004763 -0.271329 -0.238564 17 8 0 -1.766572 -1.364480 -1.136179 18 1 0 -1.180968 0.125235 2.134472 19 1 0 -0.112289 2.900735 -0.094179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408545 0.000000 3 C 2.450527 1.432763 0.000000 4 C 2.834667 2.467324 1.409311 0.000000 5 H 2.697738 2.178612 3.452822 4.633880 0.000000 6 H 1.088033 2.189346 2.787661 2.682527 3.710496 7 C 2.482783 1.443281 2.477181 3.765888 1.089928 8 C 3.753072 2.470383 1.445475 2.478710 3.905043 9 H 3.918090 3.444011 2.157997 1.084239 5.571179 10 C 4.226810 2.828055 2.446089 3.720008 3.425059 11 C 3.724107 2.445190 2.841974 4.239972 2.140636 12 H 4.619882 3.447158 2.179154 2.688434 4.993972 13 H 5.315714 3.917917 3.443938 4.612855 4.304758 14 H 4.620109 3.442743 3.928982 5.325573 2.494248 15 O 1.889790 2.569975 2.941404 2.772252 3.947702 16 S 2.991211 3.133192 2.779081 2.203809 4.857045 17 O 4.046331 3.789548 3.235472 2.944901 5.281122 18 H 2.678979 2.795620 2.173137 1.085311 4.930176 19 H 1.085938 2.171265 3.430874 3.900636 2.490235 6 7 8 9 10 6 H 0.000000 7 C 3.446738 0.000000 8 C 4.213312 2.815222 0.000000 9 H 3.717425 4.624743 2.693631 0.000000 10 C 4.925004 2.425682 1.364543 4.048286 0.000000 11 C 4.616310 1.364950 2.433461 4.861528 1.435169 12 H 4.920204 3.904231 1.089116 2.445557 2.140853 13 H 6.007105 3.395093 2.141794 4.759749 1.090322 14 H 5.565429 2.144163 3.399657 5.923094 2.174835 15 O 2.138612 3.613219 4.145810 3.658537 4.815776 16 S 3.076479 4.233541 3.732924 2.717075 4.650713 17 O 4.353121 4.566332 3.653583 3.114379 4.430486 18 H 2.118703 4.219117 3.426979 1.792380 4.598701 19 H 1.824075 2.721295 4.615410 4.980202 4.858189 11 12 13 14 15 11 C 0.000000 12 H 3.430573 0.000000 13 H 2.174296 2.490063 0.000000 14 H 1.087568 4.306680 2.468655 0.000000 15 O 4.597405 4.787450 5.823869 5.508169 0.000000 16 S 4.869639 4.064103 5.531980 5.843579 1.501151 17 O 4.847620 3.816744 5.107326 5.719300 2.653389 18 H 4.927852 3.685977 5.545403 6.008363 2.774777 19 H 4.069353 5.555584 5.923048 4.788797 2.325949 16 17 18 19 16 S 0.000000 17 O 1.434373 0.000000 18 H 2.543069 3.641338 0.000000 19 H 3.696525 4.691958 3.716498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962338 0.8256188 0.6977211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6274637315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126708377338E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.92D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022728982 -0.010252445 -0.013162880 2 6 0.000890153 -0.005419653 -0.002781927 3 6 0.002639997 0.000382262 -0.004372638 4 6 -0.013287853 0.000770337 -0.013483390 5 1 -0.000166388 -0.000038780 0.000108080 6 1 0.001074054 0.000538246 0.000706764 7 6 -0.002688131 0.000269228 0.002313106 8 6 -0.001206410 0.001676930 0.001643094 9 1 -0.000330866 0.000015612 -0.000668913 10 6 0.001324459 0.001856281 -0.000643362 11 6 0.000321489 -0.001728536 0.001109086 12 1 -0.000033019 0.000088575 0.000017454 13 1 -0.000064771 -0.000006659 0.000007269 14 1 -0.000050055 0.000121730 0.000039641 15 8 0.023323846 0.014798785 0.011839956 16 16 0.009216276 -0.003155985 0.017258016 17 8 0.002508042 0.001310480 0.000659329 18 1 0.000660524 -0.000351210 0.000624819 19 1 -0.001402365 -0.000875197 -0.001213504 ------------------------------------------------------------------- Cartesian Forces: Max 0.023323846 RMS 0.006701315 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 = 0.000001520 at pt 71 Maximum DWI gradient std dev = 0.005912019 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 1.32912 # 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 -0.200699 1.976846 0.475131 2 6 0 0.802991 0.980151 0.358956 3 6 0 0.540024 -0.323062 0.878614 4 6 0 -0.706913 -0.609913 1.489747 5 1 0 2.138127 2.179517 -0.874065 6 1 0 -0.803328 2.072045 1.377174 7 6 0 1.962063 1.183188 -0.469073 8 6 0 1.464556 -1.384422 0.568602 9 1 0 -0.898508 -1.619871 1.836147 10 6 0 2.562552 -1.152215 -0.212776 11 6 0 2.820296 0.153029 -0.741201 12 1 0 1.255813 -2.378264 0.961904 13 1 0 3.259706 -1.955174 -0.453649 14 1 0 3.700720 0.298430 -1.362933 15 8 0 -1.632703 1.188899 -0.381885 16 16 0 -2.001842 -0.272445 -0.232964 17 8 0 -1.764923 -1.363701 -1.135775 18 1 0 -1.174404 0.122089 2.141426 19 1 0 -0.126323 2.891954 -0.106376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419258 0.000000 3 C 2.449704 1.427431 0.000000 4 C 2.824362 2.467145 1.417963 0.000000 5 H 2.707677 2.177477 3.448002 4.632794 0.000000 6 H 1.088992 2.193002 2.791003 2.686051 3.705642 7 C 2.489771 1.438855 2.471284 3.765053 1.089811 8 C 3.752324 2.464311 1.441302 2.482670 3.903415 9 H 3.908411 3.440539 2.160546 1.084766 5.567922 10 C 4.230816 2.823104 2.443204 3.725867 3.423139 11 C 3.732584 2.442129 2.837270 4.242689 2.142350 12 H 4.617939 3.442026 2.177876 2.694064 4.992257 13 H 5.319570 3.913043 3.440259 4.617422 4.304691 14 H 4.627810 3.438964 3.924383 5.328236 2.493828 15 O 1.845527 2.554413 2.931830 2.756051 3.929723 16 S 2.967293 3.128331 2.774753 2.181389 4.854119 17 O 4.025056 3.784448 3.233184 2.929325 5.277944 18 H 2.676708 2.797063 2.175343 1.085845 4.929408 19 H 1.086787 2.176040 3.427909 3.892014 2.494924 6 7 8 9 10 6 H 0.000000 7 C 3.441814 0.000000 8 C 4.212393 2.813700 0.000000 9 H 3.721554 4.621044 2.691873 0.000000 10 C 4.924728 2.424950 1.367505 4.049164 0.000000 11 C 4.615277 1.368154 2.432564 4.859568 1.431546 12 H 4.921155 3.902618 1.089028 2.445518 2.142578 13 H 6.006551 3.396091 2.143203 4.758816 1.090315 14 H 5.562404 2.145858 3.400477 5.921730 2.173167 15 O 2.135906 3.595828 4.137441 3.653478 4.807242 16 S 3.086359 4.229322 3.727589 2.704463 4.648452 17 O 4.363935 4.563065 3.651693 3.106222 4.429864 18 H 2.126996 4.216404 3.421617 1.789899 4.596843 19 H 1.825242 2.722644 4.612363 4.972548 4.857641 11 12 13 14 15 11 C 0.000000 12 H 3.428646 0.000000 13 H 2.172622 2.489655 0.000000 14 H 1.087584 4.306637 2.469823 0.000000 15 O 4.585993 4.782671 5.816013 5.495524 0.000000 16 S 4.867479 4.058879 5.528487 5.841399 1.514585 17 O 4.845657 3.815028 5.105098 5.717301 2.664883 18 H 4.926269 3.680895 5.541730 6.006535 2.777629 19 H 4.072748 5.552182 5.922875 4.790778 2.290301 16 17 18 19 16 S 0.000000 17 O 1.435980 0.000000 18 H 2.545199 3.646413 0.000000 19 H 3.680627 4.674963 3.717963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025943 0.8281373 0.6990490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8833952356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167394205967E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029084457 -0.013239204 -0.016829782 2 6 0.001132783 -0.006469742 -0.003783763 3 6 0.003290995 0.000030777 -0.005442944 4 6 -0.016483205 0.000975836 -0.016763438 5 1 -0.000201207 -0.000047402 0.000128913 6 1 0.001394065 0.000736857 0.000834693 7 6 -0.003287803 0.000464451 0.003058861 8 6 -0.001505085 0.002075315 0.002152540 9 1 -0.000406438 0.000016126 -0.000826936 10 6 0.001788014 0.002351708 -0.000844177 11 6 0.000456263 -0.002285864 0.001437198 12 1 -0.000033513 0.000100548 0.000013267 13 1 -0.000089396 -0.000018304 -0.000001529 14 1 -0.000073785 0.000151560 0.000031206 15 8 0.029620856 0.019861936 0.015001484 16 16 0.011071869 -0.004689016 0.021700769 17 8 0.003235159 0.001465270 0.000789380 18 1 0.000825673 -0.000444684 0.000760771 19 1 -0.001650786 -0.001036168 -0.001416514 ------------------------------------------------------------------- Cartesian Forces: Max 0.029620856 RMS 0.008524063 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 = 0.000003358 at pt 27 Maximum DWI gradient std dev = 0.004610058 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 1.59499 # 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 -0.220653 1.967714 0.463458 2 6 0 0.803759 0.975771 0.356282 3 6 0 0.542274 -0.323138 0.874879 4 6 0 -0.718096 -0.609296 1.478341 5 1 0 2.136556 2.179170 -0.873060 6 1 0 -0.792654 2.078339 1.384868 7 6 0 1.959840 1.183547 -0.466943 8 6 0 1.463536 -1.383028 0.570096 9 1 0 -0.901833 -1.619782 1.829437 10 6 0 2.563805 -1.150600 -0.213354 11 6 0 2.820620 0.151443 -0.740199 12 1 0 1.255604 -2.377513 0.961988 13 1 0 3.258987 -1.955382 -0.453697 14 1 0 3.700070 0.299661 -1.362718 15 8 0 -1.617465 1.199332 -0.374181 16 16 0 -1.999052 -0.273712 -0.227387 17 8 0 -1.763240 -1.362973 -1.135374 18 1 0 -1.167969 0.118773 2.147758 19 1 0 -0.139364 2.883735 -0.117585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429985 0.000000 3 C 2.449352 1.422842 0.000000 4 C 2.813968 2.467285 1.426389 0.000000 5 H 2.717982 2.176189 3.443627 4.631810 0.000000 6 H 1.090146 2.195946 2.794497 2.690293 3.699821 7 C 2.497021 1.434362 2.465781 3.764274 1.089690 8 C 3.751711 2.458648 1.437005 2.486582 3.901910 9 H 3.898722 3.437459 2.162848 1.085408 5.564830 10 C 4.234993 2.818457 2.440396 3.731718 3.421274 11 C 3.741254 2.439164 2.832767 4.245369 2.144125 12 H 4.616152 3.437376 2.176438 2.699760 4.990674 13 H 5.323509 3.908435 3.436548 4.621895 4.304676 14 H 4.635665 3.435215 3.919999 5.330855 2.493370 15 O 1.800870 2.538874 2.922762 2.740773 3.911730 16 S 2.943461 3.123719 2.770519 2.159392 4.851471 17 O 4.003663 3.779449 3.230753 2.914079 5.274844 18 H 2.674483 2.798489 2.177254 1.086549 4.928535 19 H 1.087802 2.180449 3.425442 3.883707 2.499393 6 7 8 9 10 6 H 0.000000 7 C 3.435998 0.000000 8 C 4.211331 2.812307 0.000000 9 H 3.726347 4.617487 2.690160 0.000000 10 C 4.924041 2.424319 1.370551 4.050157 0.000000 11 C 4.613523 1.371442 2.431697 4.857667 1.427878 12 H 4.922276 3.901146 1.088952 2.445640 2.144326 13 H 6.005582 3.397180 2.144618 4.757914 1.090283 14 H 5.558551 2.147572 3.401367 5.920442 2.171496 15 O 2.132421 3.578542 4.129504 3.649037 4.799069 16 S 3.096272 4.225377 3.722375 2.691899 4.646375 17 O 4.374503 4.559921 3.649809 3.098076 4.429282 18 H 2.136062 4.213501 3.416027 1.787381 4.594812 19 H 1.825601 2.723848 4.609496 4.965272 4.857176 11 12 13 14 15 11 C 0.000000 12 H 3.426709 0.000000 13 H 2.170935 2.489157 0.000000 14 H 1.087626 4.306615 2.471051 0.000000 15 O 4.574784 4.778461 5.808470 5.482954 0.000000 16 S 4.865488 4.053810 5.525052 5.839325 1.528730 17 O 4.843696 3.813349 5.102783 5.715224 2.676952 18 H 4.924450 3.675758 5.537836 6.004496 2.780258 19 H 4.076099 5.549067 5.922737 4.792603 2.255623 16 17 18 19 16 S 0.000000 17 O 1.437546 0.000000 18 H 2.546774 3.650873 0.000000 19 H 3.666056 4.659119 3.719519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087048 0.8305978 0.7002984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1353160091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000025 -0.000041 -0.000022 Rot= 1.000000 0.000007 -0.000022 -0.000010 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) = -0.217041194096E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034318022 -0.015944953 -0.019977672 2 6 0.001072686 -0.007002188 -0.004819254 3 6 0.003545731 -0.000581473 -0.006256312 4 6 -0.018906629 0.001088856 -0.019487174 5 1 -0.000226732 -0.000049841 0.000144965 6 1 0.001656856 0.000896562 0.000841750 7 6 -0.003716962 0.000680640 0.003683119 8 6 -0.001697122 0.002326954 0.002585228 9 1 -0.000497529 0.000007354 -0.000991085 10 6 0.002198986 0.002717200 -0.000955107 11 6 0.000571685 -0.002686365 0.001746356 12 1 -0.000023269 0.000102285 0.000011090 13 1 -0.000108775 -0.000030017 -0.000008873 14 1 -0.000096676 0.000179317 0.000022710 15 8 0.034904166 0.024338816 0.017611889 16 16 0.012610441 -0.006061388 0.025647212 17 8 0.003921391 0.001699486 0.000948411 18 1 0.000927056 -0.000531477 0.000801976 19 1 -0.001817281 -0.001149770 -0.001549229 ------------------------------------------------------------------- Cartesian Forces: Max 0.034904166 RMS 0.010060763 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 = 0.000005485 at pt 28 Maximum DWI gradient std dev = 0.003853533 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 1.86087 # 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 -0.240609 1.958347 0.451698 2 6 0 0.804304 0.971788 0.353371 3 6 0 0.544260 -0.323602 0.871237 4 6 0 -0.728985 -0.608721 1.467026 5 1 0 2.135044 2.178872 -0.872085 6 1 0 -0.781755 2.084727 1.391167 7 6 0 1.957703 1.183982 -0.464778 8 6 0 1.462567 -1.381712 0.571615 9 1 0 -0.905400 -1.619802 1.822462 10 6 0 2.565108 -1.149027 -0.213891 11 6 0 2.820961 0.149887 -0.739160 12 1 0 1.255523 -2.376879 0.962063 13 1 0 3.258254 -1.955628 -0.453775 14 1 0 3.699368 0.300913 -1.362580 15 8 0 -1.602215 1.210124 -0.366505 16 16 0 -1.996321 -0.275074 -0.221749 17 8 0 -1.761494 -1.362211 -1.134948 18 1 0 -1.161893 0.115304 2.153211 19 1 0 -0.151591 2.875936 -0.128026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440420 0.000000 3 C 2.449351 1.419099 0.000000 4 C 2.803434 2.467633 1.434368 0.000000 5 H 2.728509 2.174779 3.439788 4.630851 0.000000 6 H 1.091518 2.198007 2.797979 2.695033 3.693086 7 C 2.504426 1.429939 2.460807 3.763503 1.089566 8 C 3.751158 2.453549 1.432711 2.490417 3.900545 9 H 3.888970 3.434771 2.164827 1.086158 5.561907 10 C 4.239201 2.814262 2.437757 3.737440 3.419515 11 C 3.749917 2.436401 2.828593 4.247924 2.145910 12 H 4.614441 3.433318 2.174877 2.705483 4.989240 13 H 5.327394 3.904244 3.432919 4.626198 4.304727 14 H 4.643502 3.431612 3.915950 5.333331 2.492875 15 O 1.755923 2.523164 2.914047 2.726273 3.893737 16 S 2.919627 3.119123 2.766138 2.137620 4.849017 17 O 3.982040 3.774382 3.228000 2.898981 5.271752 18 H 2.672212 2.799806 2.178773 1.087415 4.927526 19 H 1.089024 2.184321 3.423416 3.875618 2.503642 6 7 8 9 10 6 H 0.000000 7 C 3.429359 0.000000 8 C 4.210088 2.811060 0.000000 9 H 3.731599 4.614112 2.688600 0.000000 10 C 4.922891 2.423802 1.373593 4.051270 0.000000 11 C 4.611014 1.374718 2.430876 4.855869 1.424270 12 H 4.923470 3.899829 1.088886 2.446025 2.146043 13 H 6.004161 3.398338 2.145995 4.757105 1.090230 14 H 5.553879 2.149245 3.402296 5.919250 2.169875 15 O 2.127791 3.561370 4.121962 3.644942 4.791186 16 S 3.105692 4.221637 3.717255 2.679030 4.644404 17 O 4.384349 4.556825 3.647918 3.089583 4.428688 18 H 2.145656 4.210441 3.410321 1.784874 4.592628 19 H 1.825120 2.724928 4.606796 4.958254 4.856763 11 12 13 14 15 11 C 0.000000 12 H 3.424806 0.000000 13 H 2.169300 2.488570 0.000000 14 H 1.087686 4.306613 2.472344 0.000000 15 O 4.563710 4.774761 5.801186 5.470430 0.000000 16 S 4.863590 4.048886 5.521653 5.837305 1.543401 17 O 4.841692 3.811744 5.100393 5.713039 2.689382 18 H 4.922410 3.670655 5.533790 6.002257 2.782351 19 H 4.079324 5.546199 5.922598 4.794241 2.221736 16 17 18 19 16 S 0.000000 17 O 1.439077 0.000000 18 H 2.547370 3.654389 0.000000 19 H 3.652488 4.644089 3.720999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146798 0.8330367 0.7014945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3891405115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 -0.000020 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273587039579E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.21D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037778866 -0.018076385 -0.022274786 2 6 0.000636815 -0.007012607 -0.005791500 3 6 0.003327284 -0.001350272 -0.006775029 4 6 -0.020368634 0.001083682 -0.021500174 5 1 -0.000240857 -0.000045083 0.000157792 6 1 0.001822270 0.000990382 0.000726404 7 6 -0.003933984 0.000882547 0.004111374 8 6 -0.001744289 0.002394647 0.002889629 9 1 -0.000601525 -0.000011489 -0.001153989 10 6 0.002505068 0.002906932 -0.000940782 11 6 0.000649962 -0.002852430 0.002017242 12 1 -0.000001804 0.000094140 0.000013783 13 1 -0.000119137 -0.000039258 -0.000012159 14 1 -0.000115340 0.000203841 0.000018244 15 8 0.038569768 0.027652752 0.019360642 16 16 0.013803225 -0.007065643 0.028876019 17 8 0.004528111 0.002055143 0.001143492 18 1 0.000948782 -0.000602422 0.000742629 19 1 -0.001886850 -0.001208477 -0.001608831 ------------------------------------------------------------------- Cartesian Forces: Max 0.038569768 RMS 0.011154796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006628 at pt 28 Maximum DWI gradient std dev = 0.003236570 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.12675 # 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 -0.260432 1.948731 0.439840 2 6 0 0.804497 0.968199 0.350194 3 6 0 0.545876 -0.324452 0.867656 4 6 0 -0.739616 -0.608219 1.455658 5 1 0 2.133583 2.178643 -0.871102 6 1 0 -0.770861 2.091028 1.395932 7 6 0 1.955658 1.184482 -0.462600 8 6 0 1.461678 -1.380500 0.573148 9 1 0 -0.909375 -1.619968 1.815001 10 6 0 2.566446 -1.147513 -0.214349 11 6 0 2.821306 0.148419 -0.738065 12 1 0 1.255607 -2.376364 0.962171 13 1 0 3.257538 -1.955896 -0.453850 14 1 0 3.698626 0.302216 -1.362463 15 8 0 -1.586980 1.221164 -0.358884 16 16 0 -1.993584 -0.276492 -0.215957 17 8 0 -1.759655 -1.361339 -1.134469 18 1 0 -1.156331 0.111679 2.157625 19 1 0 -0.163083 2.868477 -0.137870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450363 0.000000 3 C 2.449595 1.416191 0.000000 4 C 2.792757 2.468082 1.441790 0.000000 5 H 2.739113 2.173294 3.436507 4.629869 0.000000 6 H 1.093113 2.199106 2.801323 2.700088 3.685500 7 C 2.511878 1.425687 2.456409 3.762710 1.089444 8 C 3.750628 2.449077 1.428519 2.494180 3.899335 9 H 3.879150 3.432437 2.166467 1.087006 5.559154 10 C 4.243339 2.810589 2.435338 3.742968 3.417895 11 C 3.758416 2.433899 2.824806 4.250304 2.147666 12 H 4.612770 3.429886 2.173246 2.711232 4.987968 13 H 5.331126 3.900542 3.429446 4.630302 4.304856 14 H 4.651177 3.428222 3.912286 5.335606 2.492343 15 O 1.710861 2.507179 2.905581 2.712422 3.875787 16 S 2.895773 3.114328 2.761408 2.115840 4.846691 17 O 3.960136 3.769064 3.224765 2.883822 5.268599 18 H 2.669865 2.800944 2.179848 1.088422 4.926365 19 H 1.090486 2.187573 3.421768 3.867704 2.507623 6 7 8 9 10 6 H 0.000000 7 C 3.421969 0.000000 8 C 4.208647 2.809968 0.000000 9 H 3.737151 4.610945 2.687273 0.000000 10 C 4.921257 2.423404 1.376571 4.052506 0.000000 11 C 4.607747 1.377916 2.430115 4.854206 1.420799 12 H 4.924664 3.898675 1.088830 2.446753 2.147690 13 H 6.002273 3.399550 2.147305 4.756437 1.090161 14 H 5.548414 2.150833 3.403242 5.918170 2.168342 15 O 2.121814 3.544346 4.114809 3.641010 4.783562 16 S 3.114224 4.218031 3.712190 2.665563 4.642473 17 O 4.393117 4.553697 3.645999 3.080460 4.428034 18 H 2.155595 4.207252 3.404576 1.782408 4.590305 19 H 1.823833 2.725867 4.604259 4.951444 4.856372 11 12 13 14 15 11 C 0.000000 12 H 3.422973 0.000000 13 H 2.167768 2.487898 0.000000 14 H 1.087758 4.306629 2.473702 0.000000 15 O 4.552751 4.771551 5.794142 5.457955 0.000000 16 S 4.861719 4.044093 5.518267 5.835292 1.558438 17 O 4.839597 3.810246 5.097937 5.710711 2.701975 18 H 4.920160 3.665640 5.529639 5.999828 2.783745 19 H 4.082343 5.543566 5.922420 4.795635 2.188600 16 17 18 19 16 S 0.000000 17 O 1.440582 0.000000 18 H 2.546677 3.656728 0.000000 19 H 3.639734 4.629643 3.722335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206230 0.8354850 0.7026569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6495254966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334348646569E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039117028 -0.019365213 -0.023509647 2 6 -0.000124870 -0.006639069 -0.006627001 3 6 0.002692247 -0.002140763 -0.007045739 4 6 -0.020891935 0.000950623 -0.022769017 5 1 -0.000243381 -0.000033775 0.000169594 6 1 0.001875381 0.001010877 0.000519404 7 6 -0.003949637 0.001044869 0.004320474 8 6 -0.001648986 0.002282157 0.003049220 9 1 -0.000709329 -0.000039683 -0.001304354 10 6 0.002685987 0.002922254 -0.000797167 11 6 0.000685903 -0.002771498 0.002243036 12 1 0.000029146 0.000078376 0.000023062 13 1 -0.000118451 -0.000043894 -0.000009753 14 1 -0.000127458 0.000224319 0.000020762 15 8 0.040239779 0.029466690 0.020044695 16 16 0.014641348 -0.007625722 0.031298529 17 8 0.005039517 0.002540996 0.001372186 18 1 0.000894864 -0.000653406 0.000602180 19 1 -0.001853095 -0.001208136 -0.001600465 ------------------------------------------------------------------- Cartesian Forces: Max 0.040239779 RMS 0.011725449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007119 at pt 19 Maximum DWI gradient std dev = 0.002855936 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.39263 # 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 -0.279966 1.938911 0.427897 2 6 0 0.804241 0.964947 0.346704 3 6 0 0.547050 -0.325673 0.864065 4 6 0 -0.750073 -0.607822 1.444068 5 1 0 2.132167 2.178500 -0.870064 6 1 0 -0.760134 2.097122 1.399114 7 6 0 1.953692 1.185039 -0.460417 8 6 0 1.460887 -1.379408 0.574693 9 1 0 -0.913900 -1.620326 1.806852 10 6 0 2.567816 -1.146062 -0.214696 11 6 0 2.821651 0.147080 -0.736890 12 1 0 1.255894 -2.375969 0.962355 13 1 0 3.256874 -1.956164 -0.453888 14 1 0 3.697855 0.303602 -1.362310 15 8 0 -1.571831 1.232358 -0.351379 16 16 0 -1.990779 -0.277946 -0.209906 17 8 0 -1.757678 -1.360278 -1.133908 18 1 0 -1.151388 0.107863 2.160913 19 1 0 -0.173831 2.861334 -0.147257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459693 0.000000 3 C 2.450008 1.414041 0.000000 4 C 2.781987 2.468542 1.448633 0.000000 5 H 2.749635 2.171779 3.433757 4.628834 0.000000 6 H 1.094922 2.199239 2.804451 2.705336 3.677118 7 C 2.519256 1.421662 2.452580 3.761882 1.089326 8 C 3.750115 2.445233 1.424497 2.497899 3.898289 9 H 3.869310 3.430404 2.167797 1.087941 5.556571 10 C 4.247334 2.807442 2.433159 3.748278 3.416433 11 C 3.766619 2.431672 2.821412 4.252490 2.149370 12 H 4.611150 3.427060 2.171597 2.717038 4.986864 13 H 5.334641 3.897339 3.426171 4.634209 4.305069 14 H 4.658555 3.425071 3.909004 5.337651 2.491773 15 O 1.665954 2.490893 2.897313 2.699106 3.857956 16 S 2.871956 3.109137 2.756133 2.093752 4.844442 17 O 3.937959 3.763285 3.220881 2.868348 5.265307 18 H 2.667482 2.801862 2.180472 1.089553 4.925047 19 H 1.092213 2.190183 3.420447 3.859976 2.511242 6 7 8 9 10 6 H 0.000000 7 C 3.413883 0.000000 8 C 4.207002 2.809038 0.000000 9 H 3.742902 4.607999 2.686236 0.000000 10 C 4.919134 2.423130 1.379449 4.053878 0.000000 11 C 4.603734 1.380996 2.429423 4.852699 1.417511 12 H 4.925817 3.897689 1.088778 2.447892 2.149247 13 H 5.999925 3.400806 2.148534 4.755953 1.090082 14 H 5.542188 2.152312 3.404193 5.917209 2.166918 15 O 2.114449 3.527526 4.108078 3.637119 4.776217 16 S 3.121599 4.214491 3.707130 2.651219 4.640522 17 O 4.400558 4.550439 3.644015 3.070449 4.427273 18 H 2.165772 4.203950 3.398831 1.779999 4.587846 19 H 1.821822 2.726607 4.601891 4.944848 4.855965 11 12 13 14 15 11 C 0.000000 12 H 3.421229 0.000000 13 H 2.166367 2.487148 0.000000 14 H 1.087834 4.306663 2.475123 0.000000 15 O 4.541931 4.768852 5.787363 5.445564 0.000000 16 S 4.859820 4.039404 5.514872 5.833249 1.573706 17 O 4.837356 3.808880 5.095414 5.708197 2.714526 18 H 4.917707 3.660734 5.525411 5.997214 2.784397 19 H 4.085064 5.541182 5.922165 4.796696 2.156301 16 17 18 19 16 S 0.000000 17 O 1.442068 0.000000 18 H 2.544446 3.657714 0.000000 19 H 3.627714 4.615632 3.723556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266323 0.8379706 0.7037998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9200979625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000012 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396369480148E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038183165 -0.019574301 -0.023552367 2 6 -0.001087415 -0.006061028 -0.007279710 3 6 0.001760131 -0.002841989 -0.007147379 4 6 -0.020599866 0.000691046 -0.023318008 5 1 -0.000235159 -0.000017375 0.000182446 6 1 0.001821664 0.000965284 0.000266336 7 6 -0.003800282 0.001151523 0.004319686 8 6 -0.001438355 0.002017716 0.003069559 9 1 -0.000809030 -0.000076438 -0.001430300 10 6 0.002744076 0.002792314 -0.000538905 11 6 0.000682474 -0.002473151 0.002424940 12 1 0.000066621 0.000057832 0.000039779 13 1 -0.000105968 -0.000042339 -0.000000655 14 1 -0.000131483 0.000240227 0.000032032 15 8 0.039694210 0.029622365 0.019534434 16 16 0.015100604 -0.007761406 0.032896094 17 8 0.005456390 0.003141244 0.001624087 18 1 0.000780807 -0.000684867 0.000410278 19 1 -0.001716255 -0.001146657 -0.001532347 ------------------------------------------------------------------- Cartesian Forces: Max 0.039694210 RMS 0.011741441 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= -0.0023171112 Current lowest Hessian eigenvalue = 0.0002875903 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007330 at pt 19 Maximum DWI gradient std dev = 0.002620299 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 2.65850 # 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 -0.299002 1.929005 0.415904 2 6 0 0.803452 0.961933 0.342828 3 6 0 0.547718 -0.327263 0.860351 4 6 0 -0.760498 -0.607577 1.432033 5 1 0 2.130787 2.178464 -0.868908 6 1 0 -0.749659 2.102947 1.400731 7 6 0 1.951784 1.185649 -0.458222 8 6 0 1.460205 -1.378453 0.576260 9 1 0 -0.919115 -1.620942 1.797785 10 6 0 2.569226 -1.144668 -0.214893 11 6 0 2.821996 0.145905 -0.735598 12 1 0 1.256430 -2.375697 0.962672 13 1 0 3.256303 -1.956406 -0.453848 14 1 0 3.697068 0.305112 -1.362056 15 8 0 -1.556894 1.243612 -0.344091 16 16 0 -1.987844 -0.279432 -0.203447 17 8 0 -1.755500 -1.358936 -1.133232 18 1 0 -1.147134 0.103782 2.163013 19 1 0 -0.183748 2.854528 -0.156318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468323 0.000000 3 C 2.450554 1.412536 0.000000 4 C 2.771235 2.468941 1.454931 0.000000 5 H 2.759863 2.170270 3.431489 4.627730 0.000000 6 H 1.096919 2.198460 2.807334 2.710726 3.667961 7 C 2.526403 1.417885 2.449274 3.761010 1.089214 8 C 3.749641 2.441971 1.420683 2.501624 3.897416 9 H 3.859568 3.428612 2.168868 1.088965 5.554156 10 C 4.251130 2.804778 2.431213 3.753385 3.415139 11 C 3.774391 2.429696 2.818383 4.254483 2.151009 12 H 4.609640 3.424787 2.169982 2.722967 4.985937 13 H 5.337891 3.894595 3.423106 4.637950 4.305370 14 H 4.665485 3.422142 3.906072 5.339460 2.491161 15 O 1.621620 2.474355 2.889242 2.686217 3.840361 16 S 2.848330 3.103343 2.750096 2.070955 4.842232 17 O 3.915580 3.756783 3.216136 2.852219 5.261776 18 H 2.665175 2.802549 2.180654 1.090802 4.923577 19 H 1.094218 2.192173 3.419423 3.852488 2.514342 6 7 8 9 10 6 H 0.000000 7 C 3.405134 0.000000 8 C 4.205164 2.808278 0.000000 9 H 3.748829 4.605278 2.685534 0.000000 10 C 4.916528 2.422978 1.382211 4.055396 0.000000 11 C 4.598982 1.383934 2.428809 4.851360 1.414428 12 H 4.926920 3.896876 1.088730 2.449503 2.150703 13 H 5.997128 3.402102 2.149679 4.755681 1.089996 14 H 5.535214 2.153666 3.405145 5.916370 2.165611 15 O 2.105823 3.511012 4.101848 3.633190 4.769218 16 S 3.127655 4.210943 3.702004 2.635671 4.638497 17 O 4.406509 4.546922 3.641908 3.059256 4.426343 18 H 2.176171 4.200548 3.393085 1.777655 4.585237 19 H 1.819212 2.727049 4.599715 4.938534 4.855498 11 12 13 14 15 11 C 0.000000 12 H 3.419590 0.000000 13 H 2.165114 2.486328 0.000000 14 H 1.087910 4.306717 2.476606 0.000000 15 O 4.531326 4.766740 5.780919 5.433337 0.000000 16 S 4.857845 4.034783 5.511444 5.831148 1.589076 17 O 4.834886 3.807667 5.092808 5.705428 2.726801 18 H 4.915050 3.655920 5.521104 5.994409 2.784365 19 H 4.087382 5.539088 5.921786 4.797297 2.125050 16 17 18 19 16 S 0.000000 17 O 1.443541 0.000000 18 H 2.540429 3.657169 0.000000 19 H 3.616447 4.601961 3.724783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328091 0.8405232 0.7049327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2037779003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456617933273E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.92D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034939483 -0.018507571 -0.022322877 2 6 -0.002098822 -0.005431982 -0.007720365 3 6 0.000657132 -0.003386599 -0.007153960 4 6 -0.019623950 0.000311454 -0.023174902 5 1 -0.000217208 0.000002545 0.000197945 6 1 0.001678424 0.000868874 0.000014363 7 6 -0.003523514 0.001191684 0.004128980 8 6 -0.001148494 0.001637511 0.002963881 9 1 -0.000888026 -0.000120973 -0.001520947 10 6 0.002692236 0.002555018 -0.000186855 11 6 0.000647697 -0.002004789 0.002566176 12 1 0.000107305 0.000035361 0.000064122 13 1 -0.000081490 -0.000033381 0.000016103 14 1 -0.000126210 0.000251055 0.000053115 15 8 0.036809789 0.028069638 0.017747726 16 16 0.015122065 -0.007539492 0.033661424 17 8 0.005788236 0.003825702 0.001882095 18 1 0.000626007 -0.000700055 0.000196937 19 1 -0.001481695 -0.001024000 -0.001412962 ------------------------------------------------------------------- Cartesian Forces: Max 0.036809789 RMS 0.011200066 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 = 0.000007451 at pt 29 Maximum DWI gradient std dev = 0.002565318 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 = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 2.92436 # 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 -0.317213 1.919232 0.403941 2 6 0 0.802043 0.959018 0.338440 3 6 0 0.547794 -0.329250 0.856335 4 6 0 -0.771090 -0.607554 1.419247 5 1 0 2.129438 2.178565 -0.867536 6 1 0 -0.739445 2.108503 1.400845 7 6 0 1.949902 1.186312 -0.456000 8 6 0 1.459644 -1.377656 0.577866 9 1 0 -0.925200 -1.621928 1.787479 10 6 0 2.570700 -1.143312 -0.214886 11 6 0 2.822343 0.144932 -0.734128 12 1 0 1.257283 -2.375550 0.963204 13 1 0 3.255887 -1.956578 -0.453661 14 1 0 3.696287 0.306804 -1.361606 15 8 0 -1.542388 1.254820 -0.337204 16 16 0 -1.984709 -0.280966 -0.196367 17 8 0 -1.753011 -1.357180 -1.132391 18 1 0 -1.143631 0.099286 2.163858 19 1 0 -0.192645 2.848137 -0.165181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476156 0.000000 3 C 2.451238 1.411556 0.000000 4 C 2.760706 2.469218 1.460746 0.000000 5 H 2.769478 2.168790 3.429644 4.626542 0.000000 6 H 1.099055 2.196863 2.810003 2.716304 3.657998 7 C 2.533077 1.414347 2.446437 3.760093 1.089110 8 C 3.749258 2.439222 1.417099 2.505424 3.896731 9 H 3.850148 3.427005 2.169737 1.090092 5.551906 10 C 4.254663 2.802518 2.429477 3.758322 3.414019 11 C 3.781555 2.427911 2.815670 4.256292 2.152575 12 H 4.608358 3.422998 2.168442 2.729118 4.985200 13 H 5.340826 3.892232 3.420241 4.641572 4.305762 14 H 4.671751 3.419384 3.903438 5.341034 2.490504 15 O 1.578540 2.457713 2.881436 2.673660 3.823200 16 S 2.825205 3.096702 2.743006 2.046885 4.840038 17 O 3.893161 3.749189 3.210199 2.834954 5.257856 18 H 2.663170 2.803022 2.180408 1.092179 4.921963 19 H 1.096486 2.193584 3.418703 3.845362 2.516684 6 7 8 9 10 6 H 0.000000 7 C 3.395717 0.000000 8 C 4.203164 2.807697 0.000000 9 H 3.755011 4.602784 2.685202 0.000000 10 C 4.913445 2.422947 1.384853 4.057074 0.000000 11 C 4.593480 1.386717 2.428282 4.850194 1.411562 12 H 4.928000 3.896244 1.088682 2.451654 2.152062 13 H 5.993893 3.403434 2.150741 4.755647 1.089907 14 H 5.527474 2.154882 3.406102 5.915647 2.164428 15 O 2.096260 3.494981 4.096276 3.629171 4.762719 16 S 3.132305 4.207312 3.696718 2.618470 4.636349 17 O 4.410846 4.542953 3.639581 3.046475 4.425159 18 H 2.186894 4.197049 3.387295 1.775374 4.582436 19 H 1.816173 2.727040 4.597771 4.932647 4.854916 11 12 13 14 15 11 C 0.000000 12 H 3.418066 0.000000 13 H 2.164016 2.485450 0.000000 14 H 1.087983 4.306797 2.478147 0.000000 15 O 4.521093 4.765376 5.774953 5.421425 0.000000 16 S 4.855752 4.030186 5.507968 5.828976 1.604408 17 O 4.832062 3.806635 5.090089 5.702300 2.738473 18 H 4.912164 3.651133 5.516678 5.991390 2.783806 19 H 4.089153 5.537368 5.921223 4.797249 2.095246 16 17 18 19 16 S 0.000000 17 O 1.445013 0.000000 18 H 2.534298 3.654846 0.000000 19 H 3.606072 4.588565 3.726255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392717 0.8431774 0.7060605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5028907042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512126068381E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.72D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=7.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.59D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029456439 -0.016043442 -0.019800192 2 6 -0.003005971 -0.004852750 -0.007921845 3 6 -0.000506122 -0.003746054 -0.007118487 4 6 -0.018053156 -0.000180846 -0.022331225 5 1 -0.000190128 0.000024483 0.000217015 6 1 0.001467811 0.000740256 -0.000195470 7 6 -0.003144129 0.001155802 0.003764813 8 6 -0.000816067 0.001176189 0.002742845 9 1 -0.000933056 -0.000172962 -0.001565523 10 6 0.002546309 0.002246797 0.000238777 11 6 0.000593657 -0.001418657 0.002667365 12 1 0.000147804 0.000013460 0.000095747 13 1 -0.000044734 -0.000016052 0.000042071 14 1 -0.000110100 0.000255948 0.000084781 15 8 0.031567691 0.024847127 0.014665021 16 16 0.014599842 -0.007036469 0.033553375 17 8 0.006046823 0.004554419 0.002121471 18 1 0.000450346 -0.000703629 -0.000010735 19 1 -0.001160381 -0.000843620 -0.001249805 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553375 RMS 0.010128969 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 = 0.000007444 at pt 29 Maximum DWI gradient std dev = 0.002801619 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.19017 # 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 -0.334032 1.909988 0.392161 2 6 0 0.799895 0.956010 0.333333 3 6 0 0.547129 -0.331719 0.851731 4 6 0 -0.782112 -0.607882 1.405276 5 1 0 2.128125 2.178852 -0.865789 6 1 0 -0.729427 2.113857 1.399537 7 6 0 1.948011 1.187025 -0.453728 8 6 0 1.459217 -1.377054 0.579538 9 1 0 -0.932389 -1.623486 1.775448 10 6 0 2.572279 -1.141962 -0.214582 11 6 0 2.822708 0.144213 -0.732381 12 1 0 1.258568 -2.375540 0.964089 13 1 0 3.255740 -1.956606 -0.453198 14 1 0 3.695563 0.308768 -1.360797 15 8 0 -1.528727 1.265819 -0.331043 16 16 0 -1.981298 -0.282586 -0.188336 17 8 0 -1.750027 -1.354798 -1.131317 18 1 0 -1.140959 0.094099 2.163334 19 1 0 -0.200159 2.842329 -0.173983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483013 0.000000 3 C 2.452122 1.410983 0.000000 4 C 2.750791 2.469325 1.466138 0.000000 5 H 2.777939 2.167356 3.428176 4.625268 0.000000 6 H 1.101229 2.194590 2.812566 2.722255 3.647127 7 C 2.538883 1.411029 2.444030 3.759144 1.089016 8 C 3.749066 2.436905 1.413760 2.509387 3.896264 9 H 3.841479 3.425537 2.170458 1.091358 5.549834 10 C 4.257838 2.800543 2.427910 3.763126 3.413085 11 C 3.787817 2.426217 2.813215 4.257928 2.154065 12 H 4.607519 3.421617 2.167020 2.735623 4.984684 13 H 5.343374 3.890133 3.417554 4.645130 4.306246 14 H 4.677008 3.416708 3.901044 5.342376 2.489801 15 O 1.537945 2.441283 2.874068 2.661390 3.806856 16 S 2.803185 3.088899 2.734428 2.020759 4.837869 17 O 3.871028 3.739938 3.202514 2.815857 5.253309 18 H 2.661887 2.803339 2.179740 1.093710 4.920233 19 H 1.098954 2.194466 3.418349 3.838839 2.517878 6 7 8 9 10 6 H 0.000000 7 C 3.385600 0.000000 8 C 4.201073 2.807322 0.000000 9 H 3.761680 4.600533 2.685276 0.000000 10 C 4.909888 2.423032 1.387372 4.058914 0.000000 11 C 4.587181 1.389315 2.427857 4.849198 1.408928 12 H 4.929140 3.895820 1.088630 2.454421 2.153327 13 H 5.990230 3.404787 2.151725 4.755866 1.089818 14 H 5.518906 2.155933 3.407072 5.915030 2.163376 15 O 2.086374 3.479795 4.091668 3.625053 4.757019 16 S 3.135516 4.203530 3.691156 2.598975 4.634035 17 O 4.413435 4.538224 3.636862 3.031503 4.423577 18 H 2.198219 4.193476 3.381363 1.773149 4.579352 19 H 1.812942 2.726339 4.596141 4.927469 4.854136 11 12 13 14 15 11 C 0.000000 12 H 3.416680 0.000000 13 H 2.163077 2.484534 0.000000 14 H 1.088054 4.306919 2.479738 0.000000 15 O 4.511547 4.765069 5.769755 5.410134 0.000000 16 S 4.853516 4.025577 5.504459 5.826759 1.619489 17 O 4.828674 3.805823 5.087212 5.698646 2.749008 18 H 4.909005 3.646236 5.512042 5.988116 2.783022 19 H 4.090154 5.536177 5.920387 4.796260 2.067642 16 17 18 19 16 S 0.000000 17 O 1.446492 0.000000 18 H 2.525552 3.650342 0.000000 19 H 3.596909 4.575419 3.728394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461649 0.8459745 0.7071795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8185306431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000028 -0.000053 -0.000199 Rot= 1.000000 -0.000002 0.000010 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560228861247E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022048529 -0.012231568 -0.016104115 2 6 -0.003662531 -0.004366366 -0.007845494 3 6 -0.001627661 -0.003915974 -0.007067808 4 6 -0.015912513 -0.000780300 -0.020708972 5 1 -0.000153742 0.000046808 0.000239288 6 1 0.001212604 0.000599332 -0.000332832 7 6 -0.002670280 0.001034104 0.003234926 8 6 -0.000478164 0.000664892 0.002408879 9 1 -0.000928323 -0.000232678 -0.001550746 10 6 0.002323615 0.001899790 0.000718832 11 6 0.000539497 -0.000772161 0.002722651 12 1 0.000184355 -0.000005784 0.000133314 13 1 0.000005037 0.000010358 0.000079959 14 1 -0.000080626 0.000253201 0.000127665 15 8 0.024188096 0.020150788 0.010420632 16 16 0.013367848 -0.006311343 0.032455604 17 8 0.006240342 0.005273794 0.002304725 18 1 0.000274747 -0.000700437 -0.000186024 19 1 -0.000773770 -0.000616454 -0.001050483 ------------------------------------------------------------------- Cartesian Forces: Max 0.032455604 RMS 0.008619183 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 = 0.000007028 at pt 29 Maximum DWI gradient std dev = 0.003445726 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.45585 # 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 -0.348406 1.902018 0.380885 2 6 0 0.796847 0.952652 0.327200 3 6 0 0.545454 -0.334845 0.846079 4 6 0 -0.793810 -0.608813 1.389631 5 1 0 2.126895 2.179411 -0.863408 6 1 0 -0.719531 2.119152 1.396895 7 6 0 1.946095 1.187772 -0.451410 8 6 0 1.458950 -1.376730 0.581291 9 1 0 -0.940927 -1.626001 1.761026 10 6 0 2.574033 -1.140576 -0.213804 11 6 0 2.823127 0.143845 -0.730194 12 1 0 1.260469 -2.375695 0.965561 13 1 0 3.256104 -1.956341 -0.452184 14 1 0 3.695032 0.311126 -1.359329 15 8 0 -1.516726 1.276286 -0.326211 16 16 0 -1.977580 -0.284342 -0.178890 17 8 0 -1.746232 -1.351436 -1.129908 18 1 0 -1.139229 0.087730 2.161303 19 1 0 -0.205610 2.837435 -0.182835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488551 0.000000 3 C 2.453354 1.410702 0.000000 4 C 2.742303 2.469235 1.471100 0.000000 5 H 2.784300 2.165990 3.427066 4.623948 0.000000 6 H 1.103249 2.191888 2.815259 2.728985 3.635209 7 C 2.543147 1.407937 2.442055 3.758221 1.088935 8 C 3.749252 2.434946 1.410713 2.513571 3.896081 9 H 3.834421 3.424203 2.171069 1.092817 5.548004 10 C 4.260479 2.798692 2.426455 3.767777 3.412365 11 C 3.792663 2.424471 2.810974 4.259388 2.155462 12 H 4.607511 3.420577 2.165778 2.742585 4.984458 13 H 5.345412 3.888139 3.415020 4.648647 4.306816 14 H 4.680670 3.414002 3.898839 5.343480 2.489072 15 O 1.502164 2.425759 2.867507 2.649589 3.792122 16 S 2.783474 3.079566 2.723750 1.991695 4.835841 17 O 3.849853 3.728167 3.192148 2.794043 5.247763 18 H 2.662129 2.803643 2.178656 1.095428 4.918493 19 H 1.101443 2.194873 3.418497 3.833439 2.517291 6 7 8 9 10 6 H 0.000000 7 C 3.374798 0.000000 8 C 4.199069 2.807214 0.000000 9 H 3.769320 4.598596 2.685763 0.000000 10 C 4.905888 2.423214 1.389731 4.060853 0.000000 11 C 4.580041 1.391650 2.427574 4.848364 1.406572 12 H 4.930527 3.895662 1.088573 2.457835 2.154500 13 H 5.986185 3.406108 2.152622 4.756311 1.089733 14 H 5.509455 2.156758 3.408068 5.914490 2.162477 15 O 2.077267 3.466214 4.088607 3.620963 4.752701 16 S 3.137287 4.199596 3.685231 2.576426 4.631580 17 O 4.414048 4.532241 3.633460 3.013536 4.421357 18 H 2.210687 4.189938 3.375147 1.770994 4.575826 19 H 1.809860 2.724584 4.594980 4.923571 4.853035 11 12 13 14 15 11 C 0.000000 12 H 3.415489 0.000000 13 H 2.162299 2.483630 0.000000 14 H 1.088123 4.307113 2.481326 0.000000 15 O 4.503327 4.766389 5.765905 5.400119 0.000000 16 S 4.851192 4.021006 5.501065 5.824650 1.633907 17 O 4.824383 3.805306 5.084150 5.694216 2.757448 18 H 4.905524 3.640991 5.507040 5.984549 2.782606 19 H 4.090022 5.535787 5.919147 4.793890 2.043715 16 17 18 19 16 S 0.000000 17 O 1.447980 0.000000 18 H 2.513518 3.643037 0.000000 19 H 3.589622 4.562576 3.731957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536344 0.8489427 0.7082628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1473334013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= -0.000016 -0.000058 -0.000231 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599107513365E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.79D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013636644 -0.007526301 -0.011701874 2 6 -0.003935491 -0.003953825 -0.007438434 3 6 -0.002580133 -0.003900897 -0.006993622 4 6 -0.013174543 -0.001477296 -0.018142494 5 1 -0.000107627 0.000066630 0.000261494 6 1 0.000935867 0.000467032 -0.000384391 7 6 -0.002102567 0.000820563 0.002547457 8 6 -0.000179168 0.000138435 0.001956081 9 1 -0.000853217 -0.000300202 -0.001457994 10 6 0.002050667 0.001545018 0.001226138 11 6 0.000518804 -0.000143269 0.002716615 12 1 0.000211750 -0.000020592 0.000172483 13 1 0.000068549 0.000045396 0.000133769 14 1 -0.000034105 0.000239738 0.000181550 15 8 0.015493120 0.014544045 0.005531155 16 16 0.011200971 -0.005381349 0.030146816 17 8 0.006364799 0.005902244 0.002370985 18 1 0.000126333 -0.000694871 -0.000297107 19 1 -0.000367367 -0.000370500 -0.000828628 ------------------------------------------------------------------- Cartesian Forces: Max 0.030146816 RMS 0.006889208 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 = 0.000005822 at pt 33 Maximum DWI gradient std dev = 0.004464365 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.72116 # 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 -0.358696 1.896507 0.370664 2 6 0 0.792777 0.948672 0.319747 3 6 0 0.542408 -0.338851 0.838757 4 6 0 -0.806024 -0.610813 1.372296 5 1 0 2.125912 2.180354 -0.860043 6 1 0 -0.709874 2.124583 1.393021 7 6 0 1.944217 1.188484 -0.449156 8 6 0 1.458874 -1.376849 0.583052 9 1 0 -0.950656 -1.630140 1.743771 10 6 0 2.576053 -1.139116 -0.212250 11 6 0 2.823700 0.143962 -0.727363 12 1 0 1.263220 -2.376059 0.967948 13 1 0 3.257463 -1.955512 -0.450045 14 1 0 3.695046 0.313976 -1.356659 15 8 0 -1.507782 1.285617 -0.323632 16 16 0 -1.973760 -0.286241 -0.167639 17 8 0 -1.741166 -1.346585 -1.128078 18 1 0 -1.138443 0.079439 2.157879 19 1 0 -0.207959 2.833996 -0.191734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492271 0.000000 3 C 2.455183 1.410593 0.000000 4 C 2.736791 2.469012 1.475431 0.000000 5 H 2.787200 2.164762 3.426339 4.622792 0.000000 6 H 1.104789 2.189211 2.818497 2.737164 3.622305 7 C 2.544957 1.405182 2.440602 3.757524 1.088874 8 C 3.750137 2.433324 1.408096 2.517833 3.896301 9 H 3.830545 3.423109 2.171571 1.094504 5.546619 10 C 4.262340 2.796776 2.425026 3.772047 3.411912 11 C 3.795355 2.422529 2.808938 4.260652 2.156711 12 H 4.608924 3.419842 2.164827 2.749793 4.984646 13 H 5.346795 3.886070 3.412642 4.651996 4.307423 14 H 4.681973 3.411208 3.896814 5.344349 2.488408 15 O 1.475003 2.412476 2.862398 2.639144 3.780480 16 S 2.768138 3.068596 2.710480 1.959682 4.834338 17 O 3.830808 3.712851 3.177841 2.769064 5.240747 18 H 2.665310 2.804266 2.177226 1.097311 4.917084 19 H 1.103584 2.194887 3.419345 3.830219 2.514128 6 7 8 9 10 6 H 0.000000 7 C 3.363643 0.000000 8 C 4.197564 2.807481 0.000000 9 H 3.778749 4.597158 2.686496 0.000000 10 C 4.901626 2.423441 1.391801 4.062610 0.000000 11 C 4.572202 1.393527 2.427510 4.847650 1.404621 12 H 4.932501 3.895884 1.088507 2.461614 2.155557 13 H 5.981958 3.407246 2.153384 4.756781 1.089664 14 H 5.499305 2.157250 3.409081 5.913950 2.161780 15 O 2.070608 3.455646 4.088013 3.617483 4.750731 16 S 3.137696 4.195785 3.679122 2.550744 4.629275 17 O 4.412313 4.524329 3.628930 2.992127 4.418163 18 H 2.225150 4.186814 3.368518 1.769014 4.571638 19 H 1.807383 2.721367 4.594545 4.922020 4.851470 11 12 13 14 15 11 C 0.000000 12 H 3.414629 0.000000 13 H 2.161677 2.482855 0.000000 14 H 1.088192 4.307420 2.482741 0.000000 15 O 4.497568 4.770168 5.764413 5.392648 0.000000 16 S 4.849123 4.016831 5.498355 5.823177 1.646877 17 O 4.818745 3.805190 5.081025 5.688770 2.762261 18 H 4.901772 3.635023 5.501480 5.980769 2.783734 19 H 4.088293 5.536597 5.917369 4.789676 2.025936 16 17 18 19 16 S 0.000000 17 O 1.449439 0.000000 18 H 2.497901 3.632400 0.000000 19 H 3.585318 4.550244 3.738190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616554 0.8520127 0.7092267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4726564547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000021 -0.000065 -0.000247 Rot= 1.000000 -0.000023 0.000040 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628674642680E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006194771 -0.003110632 -0.007661240 2 6 -0.003753893 -0.003534708 -0.006681074 3 6 -0.003161305 -0.003703957 -0.006826025 4 6 -0.009877273 -0.002224535 -0.014491389 5 1 -0.000054169 0.000077980 0.000273512 6 1 0.000667528 0.000363684 -0.000365913 7 6 -0.001473813 0.000530996 0.001754705 8 6 0.000024640 -0.000344606 0.001386237 9 1 -0.000688713 -0.000370815 -0.001269347 10 6 0.001785731 0.001217440 0.001700930 11 6 0.000584325 0.000346214 0.002629999 12 1 0.000221925 -0.000029729 0.000201112 13 1 0.000143110 0.000084301 0.000205713 14 1 0.000031376 0.000212295 0.000242256 15 8 0.007394329 0.009231146 0.001185566 16 16 0.007947699 -0.004212786 0.026405028 17 8 0.006388129 0.006318087 0.002232349 18 1 0.000044065 -0.000688189 -0.000304531 19 1 -0.000028918 -0.000162187 -0.000617886 ------------------------------------------------------------------- Cartesian Forces: Max 0.026405028 RMS 0.005286042 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 = 0.000003841 at pt 33 Maximum DWI gradient std dev = 0.004964906 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26466 NET REACTION COORDINATE UP TO THIS POINT = 3.98582 # 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 -0.363927 1.894283 0.361781 2 6 0 0.787845 0.944009 0.311024 3 6 0 0.537898 -0.343809 0.829361 4 6 0 -0.817526 -0.614499 1.354865 5 1 0 2.125490 2.181682 -0.855556 6 1 0 -0.700932 2.130316 1.387990 7 6 0 1.942576 1.189011 -0.447256 8 6 0 1.458979 -1.377618 0.584541 9 1 0 -0.960184 -1.636693 1.724593 10 6 0 2.578454 -1.137589 -0.209586 11 6 0 2.824655 0.144630 -0.723752 12 1 0 1.266865 -2.376683 0.971383 13 1 0 3.260552 -1.953797 -0.445867 14 1 0 3.696273 0.317223 -1.352081 15 8 0 -1.503097 1.293228 -0.323892 16 16 0 -1.970602 -0.288093 -0.154904 17 8 0 -1.734442 -1.339818 -1.125921 18 1 0 -1.137932 0.068515 2.154233 19 1 0 -0.206669 2.832307 -0.200676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494047 0.000000 3 C 2.457839 1.410539 0.000000 4 C 2.736047 2.468960 1.478716 0.000000 5 H 2.785983 2.163802 3.426003 4.622329 0.000000 6 H 1.105617 2.187153 2.822775 2.747490 3.608988 7 C 2.543994 1.403003 2.439756 3.757453 1.088835 8 C 3.752059 2.432115 1.406090 2.521552 3.897016 9 H 3.831523 3.422543 2.171920 1.096326 5.546038 10 C 4.263369 2.794703 2.423504 3.775422 3.411747 11 C 3.795619 2.420406 2.807133 4.261738 2.157727 12 H 4.612184 3.419434 2.164288 2.756272 4.985342 13 H 5.347603 3.883869 3.410442 4.654790 4.307946 14 H 4.680776 3.408479 3.894995 5.345095 2.487992 15 O 1.459151 2.402808 2.859291 2.632044 3.773415 16 S 2.758828 3.056828 2.695265 1.927570 4.834115 17 O 3.814574 3.693589 3.158906 2.742465 5.231934 18 H 2.673087 2.805802 2.175707 1.099162 4.916729 19 H 1.104978 2.194668 3.420975 3.830578 2.508215 6 7 8 9 10 6 H 0.000000 7 C 3.352956 0.000000 8 C 4.197183 2.808212 0.000000 9 H 3.790893 4.596471 2.686854 0.000000 10 C 4.897533 2.423612 1.393369 4.063510 0.000000 11 C 4.564227 1.394721 2.427744 4.846908 1.403235 12 H 4.935466 3.896575 1.088432 2.464682 2.156457 13 H 5.977990 3.407976 2.153924 4.756686 1.089624 14 H 5.489144 2.157354 3.410055 5.913231 2.161317 15 O 2.067540 3.449456 4.090546 3.616004 4.751947 16 S 3.137083 4.192884 3.673673 2.524317 4.628018 17 O 4.407916 4.513981 3.622850 2.968676 4.413801 18 H 2.242571 4.184828 3.361425 1.767461 4.566602 19 H 1.805809 2.716704 4.595043 4.924064 4.849440 11 12 13 14 15 11 C 0.000000 12 H 3.414266 0.000000 13 H 2.161162 2.482382 0.000000 14 H 1.088257 4.307858 2.483668 0.000000 15 O 4.495399 4.776890 5.766316 5.389175 0.000000 16 S 4.848230 4.013966 5.497654 5.823497 1.657617 17 O 4.811517 3.805471 5.078327 5.682393 2.762192 18 H 4.898029 3.627833 5.495173 5.977092 2.788256 19 H 4.084868 5.538827 5.915110 4.783757 2.016103 16 17 18 19 16 S 0.000000 17 O 1.450783 0.000000 18 H 2.480448 3.619203 0.000000 19 H 3.584753 4.538369 3.748519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697896 0.8548965 0.7099241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7609587395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 0.000059 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650741445803E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001828177 -0.000431484 -0.005137329 2 6 -0.003227389 -0.003030730 -0.005711170 3 6 -0.003160227 -0.003337485 -0.006416063 4 6 -0.006396729 -0.002871967 -0.010072966 5 1 -0.000004736 0.000072272 0.000258850 6 1 0.000448635 0.000295538 -0.000326180 7 6 -0.000899218 0.000223162 0.001002187 8 6 0.000104880 -0.000697962 0.000747299 9 1 -0.000450367 -0.000424859 -0.001000293 10 6 0.001628649 0.000942558 0.002040209 11 6 0.000773736 0.000575321 0.002473564 12 1 0.000206823 -0.000033967 0.000197735 13 1 0.000216337 0.000115231 0.000286059 14 1 0.000106736 0.000174016 0.000298308 15 8 0.002076578 0.005529393 -0.001287844 16 16 0.003957843 -0.002802267 0.021478014 17 8 0.006239241 0.006427918 0.001836633 18 1 0.000059756 -0.000674850 -0.000194305 19 1 0.000147630 -0.000049839 -0.000472706 ------------------------------------------------------------------- Cartesian Forces: Max 0.021478014 RMS 0.004018970 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 = 0.000002004 at pt 33 Maximum DWI gradient std dev = 0.004000324 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 4.25029 # 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 -0.365616 1.894461 0.353376 2 6 0 0.782435 0.938868 0.301334 3 6 0 0.532476 -0.349524 0.818118 4 6 0 -0.826536 -0.620273 1.340120 5 1 0 2.125831 2.183116 -0.850396 6 1 0 -0.693008 2.136461 1.381627 7 6 0 1.941334 1.189170 -0.445996 8 6 0 1.459206 -1.379134 0.585319 9 1 0 -0.967231 -1.646086 1.705657 10 6 0 2.581495 -1.136048 -0.205646 11 6 0 2.826365 0.145690 -0.719308 12 1 0 1.271052 -2.377634 0.975326 13 1 0 3.266075 -1.951083 -0.438740 14 1 0 3.699484 0.320652 -1.344991 15 8 0 -1.502251 1.299299 -0.326298 16 16 0 -1.969212 -0.289504 -0.141718 17 8 0 -1.725965 -1.330952 -1.123786 18 1 0 -1.135969 0.054610 2.152682 19 1 0 -0.202938 2.831623 -0.210350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494620 0.000000 3 C 2.461306 1.410497 0.000000 4 C 2.740438 2.469572 1.480778 0.000000 5 H 2.782031 2.163179 3.425928 4.623183 0.000000 6 H 1.105915 2.185908 2.828334 2.760277 3.595825 7 C 2.541349 1.401499 2.439353 3.758377 1.088810 8 C 3.755024 2.431420 1.404678 2.523928 3.898114 9 H 3.837458 3.422783 2.172077 1.098046 5.546461 10 C 4.264031 2.792655 2.421816 3.777577 3.411771 11 C 3.794417 2.418365 2.805502 4.262819 2.158481 12 H 4.616958 3.419386 2.164125 2.760664 4.986416 13 H 5.348350 3.881752 3.408409 4.656701 4.308273 14 H 4.678287 3.406134 3.893343 5.346028 2.487927 15 O 1.451934 2.396586 2.858044 2.630266 3.770781 16 S 2.754331 3.045777 2.680174 1.900253 4.835850 17 O 3.799454 3.670848 3.136040 2.717512 5.221087 18 H 2.686261 2.808858 2.174418 1.100669 4.918166 19 H 1.105678 2.194380 3.423197 3.835156 2.500677 6 7 8 9 10 6 H 0.000000 7 C 3.343251 0.000000 8 C 4.198278 2.809314 0.000000 9 H 3.806291 4.596525 2.685892 0.000000 10 C 4.893988 2.423678 1.394363 4.062840 0.000000 11 C 4.556653 1.395288 2.428222 4.845852 1.402377 12 H 4.939602 3.897630 1.088351 2.465452 2.157194 13 H 5.974621 3.408252 2.154205 4.755244 1.089617 14 H 5.479562 2.157222 3.410896 5.912084 2.161014 15 O 2.067056 3.447424 4.095763 3.618063 4.756307 16 S 3.136013 4.191830 3.670141 2.501415 4.629218 17 O 4.400800 4.501056 3.615063 2.946309 4.408535 18 H 2.263812 4.184513 3.353682 1.766542 4.560583 19 H 1.804940 2.711289 4.596335 4.930021 4.847217 11 12 13 14 15 11 C 0.000000 12 H 3.414373 0.000000 13 H 2.160676 2.482266 0.000000 14 H 1.088314 4.308352 2.483931 0.000000 15 O 4.496909 4.785945 5.771877 5.390133 0.000000 16 S 4.849801 4.013401 5.500664 5.827030 1.666258 17 O 4.802894 3.805776 5.076842 5.675582 2.757582 18 H 4.894560 3.618802 5.487829 5.973785 2.797991 19 H 4.080436 5.542097 5.912740 4.777164 2.012380 16 17 18 19 16 S 0.000000 17 O 1.451978 0.000000 18 H 2.465153 3.605984 0.000000 19 H 3.586902 4.525595 3.763811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775679 0.8572004 0.7102393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9872121599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000218 -0.000119 -0.000149 Rot= 1.000000 -0.000039 0.000073 -0.000016 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) = -0.667475123719E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358880 0.000374895 -0.004046819 2 6 -0.002602555 -0.002487102 -0.004778424 3 6 -0.002623655 -0.002848945 -0.005637248 4 6 -0.003404124 -0.003192683 -0.005857566 5 1 0.000024591 0.000047583 0.000208860 6 1 0.000302609 0.000244892 -0.000301985 7 6 -0.000491904 -0.000049310 0.000422264 8 6 0.000128414 -0.000873319 0.000131915 9 1 -0.000209294 -0.000432913 -0.000717740 10 6 0.001640709 0.000707430 0.002173573 11 6 0.001049892 0.000567608 0.002307020 12 1 0.000167993 -0.000037570 0.000148951 13 1 0.000270207 0.000128245 0.000349691 14 1 0.000171775 0.000138046 0.000338206 15 8 -0.000437244 0.003431915 -0.001910816 16 16 0.000217959 -0.001335460 0.016345048 17 8 0.005839103 0.006291385 0.001268451 18 1 0.000146972 -0.000644204 -0.000031279 19 1 0.000167433 -0.000030492 -0.000412102 ------------------------------------------------------------------- Cartesian Forces: Max 0.016345048 RMS 0.003058461 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 = 0.000001025 at pt 33 Maximum DWI gradient std dev = 0.003717392 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 4.51494 # 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 -0.366144 1.895259 0.344333 2 6 0 0.776914 0.933495 0.290942 3 6 0 0.527113 -0.355626 0.805971 4 6 0 -0.832032 -0.627864 1.329984 5 1 0 2.126724 2.184128 -0.845630 6 1 0 -0.685964 2.142869 1.373726 7 6 0 1.940497 1.188787 -0.445535 8 6 0 1.459585 -1.381308 0.584998 9 1 0 -0.970391 -1.657825 1.688843 10 6 0 2.585585 -1.134597 -0.200521 11 6 0 2.829237 0.146882 -0.713966 12 1 0 1.275142 -2.379046 0.978486 13 1 0 3.274345 -1.947602 -0.428393 14 1 0 3.705173 0.324205 -1.335112 15 8 0 -1.504196 1.304181 -0.329520 16 16 0 -1.970289 -0.290102 -0.129082 17 8 0 -1.716074 -1.319977 -1.122116 18 1 0 -1.130939 0.038160 2.154966 19 1 0 -0.198863 2.830561 -0.221864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494798 0.000000 3 C 2.465259 1.410492 0.000000 4 C 2.748583 2.471064 1.481884 0.000000 5 H 2.777381 2.162838 3.425915 4.625455 0.000000 6 H 1.106004 2.185181 2.834851 2.774925 3.583079 7 C 2.538422 1.400535 2.439085 3.760267 1.088788 8 C 3.758602 2.431218 1.403694 2.524716 3.899243 9 H 3.846716 3.423761 2.172028 1.099428 5.547637 10 C 4.264927 2.791028 2.420151 3.778800 3.411840 11 C 3.793056 2.416740 2.804015 4.264136 2.158988 12 H 4.622300 3.419632 2.164149 2.762313 4.987499 13 H 5.349565 3.880120 3.406659 4.657889 4.308400 14 H 4.675935 3.404408 3.891847 5.347468 2.488053 15 O 1.448660 2.392874 2.858412 2.634114 3.771507 16 S 2.751945 3.036566 2.667515 1.881113 4.839501 17 O 3.782925 3.645526 3.111171 2.696914 5.207907 18 H 2.704093 2.813558 2.173474 1.101603 4.921496 19 H 1.106053 2.194076 3.425679 3.843155 2.493053 6 7 8 9 10 6 H 0.000000 7 C 3.334409 0.000000 8 C 4.200630 2.810456 0.000000 9 H 3.824326 4.596960 2.683229 0.000000 10 C 4.891122 2.423692 1.394913 4.060595 0.000000 11 C 4.549622 1.395521 2.428707 4.844340 1.401850 12 H 4.944681 3.898714 1.088271 2.463166 2.157770 13 H 5.971904 3.408281 2.154299 4.752309 1.089629 14 H 5.470597 2.157065 3.411490 5.910470 2.160759 15 O 2.067353 3.448578 4.102705 3.623840 4.763464 16 S 3.134847 4.193030 3.669424 2.485018 4.634033 17 O 4.391088 4.485774 3.605941 2.927742 4.403178 18 H 2.288698 4.185722 3.345221 1.766186 4.553705 19 H 1.804465 2.705977 4.597968 4.938792 4.845213 11 12 13 14 15 11 C 0.000000 12 H 3.414663 0.000000 13 H 2.160217 2.482391 0.000000 14 H 1.088361 4.308754 2.483719 0.000000 15 O 4.501753 4.796016 5.780859 5.395285 0.000000 16 S 4.854739 4.015373 5.508455 5.834617 1.673067 17 O 4.793549 3.805461 5.077347 5.669094 2.749419 18 H 4.891379 3.607800 5.479372 5.970800 2.813325 19 H 4.075989 5.545588 5.910725 4.771021 2.011299 16 17 18 19 16 S 0.000000 17 O 1.453061 0.000000 18 H 2.455430 3.595300 0.000000 19 H 3.589582 4.509917 3.783595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849748 0.8586017 0.7101298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1467928774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000347 -0.000174 -0.000071 Rot= 1.000000 -0.000029 0.000079 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680542233242E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181763 0.000240958 -0.003577167 2 6 -0.002037326 -0.002032403 -0.004011089 3 6 -0.001874348 -0.002332829 -0.004578138 4 6 -0.001400297 -0.003057833 -0.002839021 5 1 0.000028071 0.000013726 0.000134012 6 1 0.000217341 0.000197312 -0.000287358 7 6 -0.000252233 -0.000278386 0.000018412 8 6 0.000187801 -0.000896794 -0.000356007 9 1 -0.000042426 -0.000385173 -0.000490975 10 6 0.001764810 0.000500260 0.002125292 11 6 0.001330167 0.000465245 0.002178636 12 1 0.000120054 -0.000045359 0.000069678 13 1 0.000293808 0.000125143 0.000374837 14 1 0.000213039 0.000115135 0.000359045 15 8 -0.001566941 0.002151801 -0.001614705 16 16 -0.002312864 -0.000178943 0.012105924 17 8 0.005170163 0.006039609 0.000697883 18 1 0.000228896 -0.000582818 0.000087136 19 1 0.000114048 -0.000058649 -0.000396392 ------------------------------------------------------------------- Cartesian Forces: Max 0.012105924 RMS 0.002403179 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 = 0.000000381 at pt 33 Maximum DWI gradient std dev = 0.003718259 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 4.77962 # 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 -0.366804 1.895436 0.334405 2 6 0 0.771649 0.928061 0.280252 3 6 0 0.522658 -0.361664 0.794281 4 6 0 -0.834362 -0.636153 1.324242 5 1 0 2.127589 2.184217 -0.842504 6 1 0 -0.679536 2.149099 1.364560 7 6 0 1.939991 1.187740 -0.445940 8 6 0 1.460268 -1.383883 0.583506 9 1 0 -0.970230 -1.670271 1.674949 10 6 0 2.590940 -1.133354 -0.194580 11 6 0 2.833467 0.148042 -0.707775 12 1 0 1.278584 -2.381041 0.979568 13 1 0 3.284902 -1.943813 -0.415682 14 1 0 3.713259 0.327970 -1.322755 15 8 0 -1.508362 1.307852 -0.332433 16 16 0 -1.973565 -0.289862 -0.117561 17 8 0 -1.705695 -1.307243 -1.121243 18 1 0 -1.122967 0.020896 2.160515 19 1 0 -0.195914 2.828140 -0.235538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494932 0.000000 3 C 2.469236 1.410535 0.000000 4 C 2.758139 2.473045 1.482467 0.000000 5 H 2.773176 2.162656 3.425839 4.628437 0.000000 6 H 1.106058 2.184627 2.841552 2.789843 3.571038 7 C 2.535957 1.399933 2.438777 3.762601 1.088770 8 C 3.762203 2.431304 1.403022 2.524504 3.900020 9 H 3.856870 3.425004 2.171807 1.100389 5.548975 10 C 4.266339 2.790111 2.418914 3.779779 3.411858 11 C 3.792263 2.415723 2.802822 4.265797 2.159264 12 H 4.627287 3.419968 2.164172 2.761879 4.988219 13 H 5.351394 3.879229 3.405466 4.658932 4.308385 14 H 4.674403 3.403353 3.890677 5.349485 2.488100 15 O 1.446749 2.391250 2.860386 2.641591 3.774696 16 S 2.749815 3.029487 2.658522 1.869893 4.844179 17 O 3.764133 3.619117 3.086894 2.681415 5.192500 18 H 2.724033 2.819202 2.172792 1.101978 4.925869 19 H 1.106335 2.193746 3.428078 3.852513 2.486304 6 7 8 9 10 6 H 0.000000 7 C 3.326265 0.000000 8 C 4.203661 2.811252 0.000000 9 H 3.842972 4.597367 2.679662 0.000000 10 C 4.888909 2.423715 1.395207 4.057752 0.000000 11 C 4.543125 1.395646 2.428966 4.842700 1.401487 12 H 4.950214 3.899452 1.088209 2.458844 2.158153 13 H 5.969753 3.408273 2.154341 4.748864 1.089638 14 H 5.462126 2.156963 3.411780 5.908830 2.160520 15 O 2.067470 3.452311 4.110614 3.631582 4.773131 16 S 3.133644 4.196077 3.671455 2.474935 4.642426 17 O 4.379329 4.469005 3.596577 2.913999 4.398866 18 H 2.315043 4.187701 3.336684 1.766111 4.546633 19 H 1.804245 2.701346 4.599446 4.948256 4.843725 11 12 13 14 15 11 C 0.000000 12 H 3.414828 0.000000 13 H 2.159854 2.482579 0.000000 14 H 1.088397 4.308953 2.483399 0.000000 15 O 4.509714 4.805866 5.792723 5.404279 0.000000 16 S 4.862887 4.019104 5.520498 5.845869 1.677878 17 O 4.784642 3.804257 5.080266 5.663885 2.738592 18 H 4.888417 3.596023 5.470482 5.967960 2.831885 19 H 4.072233 5.548531 5.909320 4.765975 2.010767 16 17 18 19 16 S 0.000000 17 O 1.454027 0.000000 18 H 2.451473 3.587961 0.000000 19 H 3.591087 4.490580 3.805406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923366 0.8589806 0.7096241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2496356744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691253098876E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277908 -0.000089622 -0.003257359 2 6 -0.001579307 -0.001717124 -0.003408615 3 6 -0.001217563 -0.001889080 -0.003535576 4 6 -0.000369747 -0.002589874 -0.001245966 5 1 0.000015213 -0.000016573 0.000056540 6 1 0.000171857 0.000155683 -0.000271819 7 6 -0.000119964 -0.000458737 -0.000258161 8 6 0.000290477 -0.000836524 -0.000642357 9 1 0.000032095 -0.000306993 -0.000338685 10 6 0.001878282 0.000343765 0.001983706 11 6 0.001547480 0.000373856 0.002083211 12 1 0.000081089 -0.000055848 -0.000005331 13 1 0.000290317 0.000113489 0.000363907 14 1 0.000231462 0.000103912 0.000364437 15 8 -0.002176862 0.001300591 -0.001050774 16 16 -0.003435575 0.000421802 0.009192273 17 8 0.004325214 0.005729316 0.000230207 18 1 0.000257704 -0.000488521 0.000126442 19 1 0.000055735 -0.000093519 -0.000386079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009192273 RMS 0.001993443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003869700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 5.04470 # 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 -0.367863 1.894641 0.323832 2 6 0 0.766854 0.922602 0.269558 3 6 0 0.519367 -0.367412 0.783763 4 6 0 -0.834702 -0.644018 1.321189 5 1 0 2.127951 2.183210 -0.841663 6 1 0 -0.673302 2.154959 1.354599 7 6 0 1.939732 1.186030 -0.447177 8 6 0 1.461390 -1.386623 0.581158 9 1 0 -0.968382 -1.681825 1.663742 10 6 0 2.597447 -1.132324 -0.188153 11 6 0 2.838985 0.149146 -0.700851 12 1 0 1.281337 -2.383606 0.978307 13 1 0 3.296910 -1.940053 -0.401746 14 1 0 3.723303 0.332031 -1.308469 15 8 0 -1.514399 1.310418 -0.334351 16 16 0 -1.978172 -0.289137 -0.107100 17 8 0 -1.695796 -1.293257 -1.121300 18 1 0 -1.113403 0.004747 2.167299 19 1 0 -0.194403 2.824162 -0.251007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495121 0.000000 3 C 2.472973 1.410600 0.000000 4 C 2.767210 2.474916 1.482848 0.000000 5 H 2.769610 2.162529 3.425672 4.631248 0.000000 6 H 1.106137 2.184049 2.847924 2.803826 3.559689 7 C 2.534083 1.399552 2.438408 3.764795 1.088766 8 C 3.765511 2.431459 1.402586 2.524113 3.900311 9 H 3.866147 3.426052 2.171507 1.101025 5.550030 10 C 4.268220 2.789854 2.418290 3.781031 3.411783 11 C 3.792176 2.415295 2.802060 4.267754 2.159355 12 H 4.631587 3.420238 2.164136 2.760680 4.988472 13 H 5.353681 3.878998 3.404905 4.660303 4.308281 14 H 4.673734 3.402871 3.889969 5.351932 2.487955 15 O 1.445360 2.391489 2.863825 2.650023 3.779662 16 S 2.747305 3.024128 2.652822 1.863726 4.848952 17 O 3.743595 3.592932 3.064865 2.669971 5.175428 18 H 2.743337 2.824756 2.172236 1.102031 4.930105 19 H 1.106589 2.193385 3.430214 3.861355 2.480529 6 7 8 9 10 6 H 0.000000 7 C 3.318609 0.000000 8 C 4.206890 2.811552 0.000000 9 H 3.860512 4.597576 2.676365 0.000000 10 C 4.887137 2.423726 1.395396 4.055441 0.000000 11 C 4.536995 1.395756 2.428970 4.841466 1.401201 12 H 4.955884 3.899717 1.088174 2.454293 2.158352 13 H 5.967952 3.408283 2.154418 4.746118 1.089632 14 H 5.453910 2.156911 3.411848 5.907754 2.160322 15 O 2.067183 3.458210 4.119163 3.639234 4.784938 16 S 3.132548 4.200208 3.675427 2.468833 4.653367 17 O 4.366436 4.451782 3.588162 2.904578 4.396430 18 H 2.340424 4.189576 3.328861 1.766104 4.539987 19 H 1.804203 2.697497 4.600528 4.956736 4.842743 11 12 13 14 15 11 C 0.000000 12 H 3.414772 0.000000 13 H 2.159609 2.482704 0.000000 14 H 1.088423 4.308970 2.483208 0.000000 15 O 4.520489 4.815083 5.806789 5.416610 0.000000 16 S 4.873360 4.023594 5.535235 5.859689 1.680864 17 O 4.777189 3.802700 5.085589 5.660673 2.726044 18 H 4.885540 3.585068 5.461968 5.965048 2.850233 19 H 4.069338 5.550664 5.908446 4.762076 2.010163 16 17 18 19 16 S 0.000000 17 O 1.454852 0.000000 18 H 2.450936 3.583138 0.000000 19 H 3.590985 4.468191 3.826470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8000083 0.8584689 0.7087958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3135891243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000478 -0.000236 -0.000030 Rot= 1.000000 0.000016 0.000076 -0.000040 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) = -0.700420732896E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343458 -0.000335221 -0.002965144 2 6 -0.001225879 -0.001496791 -0.002942975 3 6 -0.000749048 -0.001550454 -0.002724886 4 6 0.000069975 -0.002032613 -0.000581394 5 1 0.000000112 -0.000038206 -0.000006157 6 1 0.000151306 0.000126281 -0.000254757 7 6 -0.000039745 -0.000576657 -0.000442477 8 6 0.000391515 -0.000747453 -0.000737577 9 1 0.000050741 -0.000230461 -0.000237321 10 6 0.001909953 0.000248115 0.001829821 11 6 0.001667727 0.000316472 0.001992492 12 1 0.000057952 -0.000061951 -0.000053174 13 1 0.000272055 0.000099508 0.000336374 14 1 0.000233575 0.000097272 0.000359116 15 8 -0.002504469 0.000780222 -0.000462703 16 16 -0.003638350 0.000548121 0.007281025 17 8 0.003435003 0.005353059 -0.000136092 18 1 0.000245356 -0.000380940 0.000115642 19 1 0.000015682 -0.000118302 -0.000369814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007281025 RMS 0.001712148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004238579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.31015 # 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 -0.369174 1.893036 0.312848 2 6 0 0.762563 0.917114 0.258900 3 6 0 0.517094 -0.372858 0.774354 4 6 0 -0.833987 -0.650946 1.319351 5 1 0 2.127731 2.181218 -0.843071 6 1 0 -0.666744 2.160651 1.344174 7 6 0 1.939678 1.183769 -0.449154 8 6 0 1.462994 -1.389390 0.578394 9 1 0 -0.965987 -1.691742 1.654810 10 6 0 2.604847 -1.131426 -0.181354 11 6 0 2.845572 0.150224 -0.693308 12 1 0 1.283703 -2.386574 0.975350 13 1 0 3.309748 -1.936417 -0.387179 14 1 0 3.734830 0.336372 -1.292699 15 8 0 -1.521948 1.312205 -0.334899 16 16 0 -1.983382 -0.288333 -0.097450 17 8 0 -1.687010 -1.278466 -1.122326 18 1 0 -1.103331 -0.009197 2.173731 19 1 0 -0.194032 2.818855 -0.267882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495380 0.000000 3 C 2.476435 1.410666 0.000000 4 C 2.775057 2.476357 1.483163 0.000000 5 H 2.766539 2.162402 3.425424 4.633465 0.000000 6 H 1.106254 2.183374 2.853916 2.816676 3.548740 7 C 2.532687 1.399301 2.437992 3.766564 1.088780 8 C 3.768511 2.431593 1.402307 2.523973 3.900216 9 H 3.873974 3.426744 2.171217 1.101459 5.550704 10 C 4.270411 2.790045 2.418165 3.782666 3.411616 11 C 3.792669 2.415315 2.801689 4.269874 2.159320 12 H 4.635296 3.420416 2.164056 2.759593 4.988363 13 H 5.356231 3.879202 3.404819 4.662105 4.308123 14 H 4.673739 3.402806 3.889672 5.354596 2.487647 15 O 1.444240 2.393258 2.868374 2.657780 3.785972 16 S 2.744518 3.019984 2.649446 1.860086 4.853441 17 O 3.722209 3.567740 3.045586 2.661432 5.157485 18 H 2.760500 2.829522 2.171700 1.101977 4.933435 19 H 1.106826 2.192987 3.432053 3.868898 2.475482 6 7 8 9 10 6 H 0.000000 7 C 3.311157 0.000000 8 C 4.210106 2.811446 0.000000 9 H 3.876463 4.597620 2.673954 0.000000 10 C 4.885521 2.423694 1.395562 4.054172 0.000000 11 C 4.530951 1.395876 2.428819 4.840916 1.400954 12 H 4.961605 3.899597 1.088161 2.450625 2.158422 13 H 5.966241 3.408298 2.154546 4.744627 1.089614 14 H 5.445635 2.156901 3.411816 5.907515 2.160181 15 O 2.066524 3.465891 4.128268 3.645783 4.798474 16 S 3.131986 4.204899 3.680570 2.464764 4.665801 17 O 4.353400 4.434932 3.581518 2.898820 4.396258 18 H 2.363686 4.190775 3.322056 1.766097 4.533918 19 H 1.804277 2.694269 4.601222 4.963682 4.842100 11 12 13 14 15 11 C 0.000000 12 H 3.414557 0.000000 13 H 2.159455 2.482737 0.000000 14 H 1.088440 4.308887 2.483191 0.000000 15 O 4.533639 4.823836 5.822505 5.431698 0.000000 16 S 4.885302 4.028320 5.551338 5.875103 1.682566 17 O 4.771740 3.801747 5.093224 5.659777 2.712723 18 H 4.882537 3.575748 5.454146 5.961825 2.866107 19 H 4.067158 5.552100 5.907903 4.759089 2.009439 16 17 18 19 16 S 0.000000 17 O 1.455532 0.000000 18 H 2.451667 3.579905 0.000000 19 H 3.589629 4.443771 3.845280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080791 0.8572696 0.7077063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3513741773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000494 -0.000226 -0.000048 Rot= 1.000000 0.000043 0.000075 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708442833221E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342314 -0.000455168 -0.002685597 2 6 -0.000957714 -0.001321983 -0.002589211 3 6 -0.000442189 -0.001294851 -0.002167380 4 6 0.000242901 -0.001543050 -0.000343030 5 1 -0.000009269 -0.000051602 -0.000048356 6 1 0.000145786 0.000109058 -0.000238280 7 6 0.000020774 -0.000631295 -0.000556879 8 6 0.000465888 -0.000651258 -0.000703348 9 1 0.000049657 -0.000169119 -0.000165300 10 6 0.001862413 0.000197580 0.001699831 11 6 0.001689139 0.000280116 0.001887641 12 1 0.000047402 -0.000060669 -0.000072126 13 1 0.000248741 0.000087186 0.000307761 14 1 0.000224275 0.000090529 0.000345944 15 8 -0.002624580 0.000498698 0.000080779 16 16 -0.003420201 0.000417276 0.005932070 17 8 0.002589109 0.004912634 -0.000423149 18 1 0.000217890 -0.000282167 0.000087777 19 1 -0.000007708 -0.000131915 -0.000349146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932070 RMS 0.001491334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004569439 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 5.57576 # 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 -0.370519 1.890918 0.301607 2 6 0 0.758737 0.911621 0.248189 3 6 0 0.515597 -0.378031 0.765707 4 6 0 -0.832701 -0.656890 1.317926 5 1 0 2.127130 2.178463 -0.846351 6 1 0 -0.659392 2.166514 1.333467 7 6 0 1.939837 1.181106 -0.451764 8 6 0 1.465059 -1.392095 0.575596 9 1 0 -0.963457 -1.699948 1.647814 10 6 0 2.612897 -1.130576 -0.174162 11 6 0 2.852953 0.151289 -0.685278 12 1 0 1.286016 -2.389692 0.971614 13 1 0 3.323086 -1.932868 -0.372079 14 1 0 3.747394 0.340892 -1.275828 15 8 0 -1.530655 1.313546 -0.333848 16 16 0 -1.988775 -0.287723 -0.088470 17 8 0 -1.679705 -1.263255 -1.124322 18 1 0 -1.093266 -0.020674 2.179077 19 1 0 -0.194439 2.812526 -0.285927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495692 0.000000 3 C 2.479661 1.410724 0.000000 4 C 2.781698 2.477344 1.483448 0.000000 5 H 2.763827 2.162269 3.425117 4.635075 0.000000 6 H 1.106407 2.182584 2.859660 2.828760 3.537860 7 C 2.531629 1.399127 2.437540 3.767891 1.088805 8 C 3.771285 2.431705 1.402122 2.524140 3.899891 9 H 3.880485 3.427125 2.170986 1.101768 5.551095 10 C 4.272769 2.790494 2.418335 3.784554 3.411385 11 C 3.793550 2.415618 2.801566 4.272005 2.159212 12 H 4.638603 3.420531 2.163960 2.758894 4.988036 13 H 5.358909 3.879657 3.405006 4.664205 4.307933 14 H 4.674194 3.403003 3.889630 5.357275 2.487242 15 O 1.443286 2.396168 2.873604 2.664228 3.793432 16 S 2.741786 3.016717 2.647575 1.857617 4.857688 17 O 3.700817 3.543991 3.029057 2.655122 5.139522 18 H 2.775147 2.833269 2.171120 1.101927 4.935622 19 H 1.107051 2.192548 3.433619 3.875122 2.470990 6 7 8 9 10 6 H 0.000000 7 C 3.303645 0.000000 8 C 4.213236 2.811093 0.000000 9 H 3.891117 4.597588 2.672474 0.000000 10 C 4.883812 2.423623 1.395729 4.053897 0.000000 11 C 4.524713 1.396006 2.428598 4.841010 1.400730 12 H 4.967349 3.899242 1.088158 2.448084 2.158423 13 H 5.964390 3.408308 2.154712 4.744330 1.089593 14 H 5.437010 2.156920 3.411753 5.908030 2.160085 15 O 2.065573 3.475019 4.137859 3.651005 4.813341 16 S 3.132482 4.209921 3.686406 2.461775 4.679009 17 O 4.341092 4.419087 3.577131 2.896282 4.398504 18 H 2.384763 4.191100 3.316169 1.766083 4.528273 19 H 1.804425 2.691499 4.601630 4.969222 4.841661 11 12 13 14 15 11 C 0.000000 12 H 3.414260 0.000000 13 H 2.159359 2.482711 0.000000 14 H 1.088449 4.308766 2.483301 0.000000 15 O 4.548666 4.832373 5.839475 5.448961 0.000000 16 S 4.898086 4.033150 5.568016 5.891401 1.683493 17 O 4.768510 3.802276 5.103153 5.661240 2.699439 18 H 4.879216 3.568079 5.446930 5.958111 2.878583 19 H 4.065497 5.553038 5.907552 4.756777 2.008659 16 17 18 19 16 S 0.000000 17 O 1.456083 0.000000 18 H 2.452553 3.577759 0.000000 19 H 3.587503 4.418248 3.861497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8164266 0.8555498 0.7063940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3686124700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000507 -0.000201 -0.000065 Rot= 1.000000 0.000073 0.000074 -0.000038 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) = -0.715531841802E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295974 -0.000481228 -0.002422206 2 6 -0.000753105 -0.001168319 -0.002317310 3 6 -0.000248193 -0.001092205 -0.001795197 4 6 0.000309369 -0.001170165 -0.000273239 5 1 -0.000011767 -0.000058539 -0.000072628 6 1 0.000147945 0.000100034 -0.000224070 7 6 0.000074163 -0.000637481 -0.000619683 8 6 0.000512540 -0.000552680 -0.000599229 9 1 0.000045277 -0.000124218 -0.000113832 10 6 0.001764945 0.000173339 0.001598214 11 6 0.001633417 0.000251351 0.001762457 12 1 0.000044074 -0.000053854 -0.000070440 13 1 0.000224915 0.000077964 0.000283971 14 1 0.000207457 0.000082323 0.000326353 15 8 -0.002600041 0.000359383 0.000558600 16 16 -0.003056000 0.000204161 0.004882890 17 8 0.001833163 0.004431321 -0.000637087 18 1 0.000188828 -0.000203382 0.000059092 19 1 -0.000021014 -0.000137804 -0.000326655 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882890 RMS 0.001306022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005044377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.84144 # 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 -0.371714 1.888556 0.290206 2 6 0 0.755327 0.906165 0.237335 3 6 0 0.514671 -0.382938 0.757505 4 6 0 -0.831061 -0.662020 1.316513 5 1 0 2.126418 2.175159 -0.851065 6 1 0 -0.650918 2.172844 1.322563 7 6 0 1.940239 1.178182 -0.454907 8 6 0 1.467557 -1.394652 0.573051 9 1 0 -0.960842 -1.706704 1.642365 10 6 0 2.621408 -1.129709 -0.166512 11 6 0 2.860868 0.152333 -0.676910 12 1 0 1.288521 -2.392711 0.967906 13 1 0 3.336764 -1.929331 -0.356338 14 1 0 3.760588 0.345448 -1.258238 15 8 0 -1.540209 1.314674 -0.331048 16 16 0 -1.994133 -0.287429 -0.080126 17 8 0 -1.674084 -1.247952 -1.127230 18 1 0 -1.083425 -0.029936 2.183125 19 1 0 -0.195375 2.805427 -0.305015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496031 0.000000 3 C 2.482687 1.410772 0.000000 4 C 2.787426 2.477995 1.483702 0.000000 5 H 2.761396 2.162140 3.424775 4.636234 0.000000 6 H 1.106588 2.181679 2.865294 2.840589 3.526792 7 C 2.530800 1.399002 2.437064 3.768869 1.088837 8 C 3.773907 2.431818 1.401992 2.524506 3.899456 9 H 3.886039 3.427307 2.170823 1.101992 5.551327 10 C 4.275195 2.791081 2.418639 3.786507 3.411125 11 C 3.794651 2.416073 2.801554 4.274020 2.159067 12 H 4.641649 3.420616 2.163862 2.758522 4.987600 13 H 5.361631 3.880245 3.405317 4.666398 4.307729 14 H 4.674909 3.403341 3.889697 5.359811 2.486793 15 O 1.442455 2.399880 2.879126 2.669207 3.801974 16 S 2.739398 3.014130 2.646668 1.855709 4.861855 17 O 3.680078 3.521974 3.015150 2.650638 5.122283 18 H 2.787524 2.836088 2.170464 1.101924 4.936786 19 H 1.107265 2.192070 3.434936 3.880289 2.467009 6 7 8 9 10 6 H 0.000000 7 C 3.295884 0.000000 8 C 4.216247 2.810623 0.000000 9 H 3.905025 4.597541 2.671691 0.000000 10 C 4.881836 2.423535 1.395894 4.054316 0.000000 11 C 4.518075 1.396141 2.428349 4.841542 1.400528 12 H 4.973078 3.898770 1.088157 2.446454 2.158394 13 H 5.962228 3.408318 2.154897 4.744871 1.089570 14 H 5.427826 2.156955 3.411679 5.909038 2.160019 15 O 2.064395 3.485324 4.147831 3.654962 4.829196 16 S 3.134439 4.215182 3.692680 2.459473 4.692560 17 O 4.330151 4.404711 3.575247 2.896520 4.403205 18 H 2.404136 4.190622 3.310936 1.766068 4.522841 19 H 1.804631 2.689096 4.601848 4.973686 4.841357 11 12 13 14 15 11 C 0.000000 12 H 3.413933 0.000000 13 H 2.159298 2.482668 0.000000 14 H 1.088453 4.308636 2.483479 0.000000 15 O 4.565100 4.840836 5.857394 5.467863 0.000000 16 S 4.911271 4.038119 5.584855 5.908070 1.683967 17 O 4.767534 3.804879 5.115384 5.664958 2.686797 18 H 4.875498 3.561684 5.440096 5.953852 2.887507 19 H 4.064214 5.553639 5.907332 4.754973 2.007885 16 17 18 19 16 S 0.000000 17 O 1.456524 0.000000 18 H 2.453161 3.576436 0.000000 19 H 3.584950 4.392323 3.875405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248747 0.8534304 0.7048845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674547189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000523 -0.000172 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 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) = -0.721831311621E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.83D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230129 -0.000453414 -0.002179424 2 6 -0.000594037 -0.001028059 -0.002096522 3 6 -0.000125829 -0.000923618 -0.001536745 4 6 0.000331587 -0.000908144 -0.000271075 5 1 -0.000009601 -0.000060966 -0.000084423 6 1 0.000152544 0.000095178 -0.000213007 7 6 0.000121534 -0.000614395 -0.000646613 8 6 0.000538929 -0.000453897 -0.000465390 9 1 0.000041946 -0.000093107 -0.000079559 10 6 0.001643906 0.000163308 0.001516871 11 6 0.001529215 0.000224229 0.001619333 12 1 0.000044111 -0.000044290 -0.000057226 13 1 0.000202161 0.000071619 0.000265116 14 1 0.000186631 0.000073036 0.000301648 15 8 -0.002483977 0.000294917 0.000960638 16 16 -0.002668554 0.000006386 0.004015222 17 8 0.001186601 0.003937209 -0.000779972 18 1 0.000162104 -0.000146493 0.000034808 19 1 -0.000029141 -0.000139498 -0.000303680 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015222 RMS 0.001147685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005808602 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.10714 # 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 -0.372638 1.886141 0.278715 2 6 0 0.752299 0.900796 0.226304 3 6 0 0.514170 -0.387569 0.749554 4 6 0 -0.829179 -0.666575 1.314880 5 1 0 2.125808 2.171473 -0.856853 6 1 0 -0.641159 2.179839 1.311490 7 6 0 1.940902 1.175097 -0.458499 8 6 0 1.470465 -1.396983 0.570967 9 1 0 -0.958095 -1.712392 1.637975 10 6 0 2.630249 -1.128774 -0.158357 11 6 0 2.869096 0.153338 -0.668365 12 1 0 1.291384 -2.395431 0.964814 13 1 0 3.350690 -1.925735 -0.339833 14 1 0 3.774057 0.349913 -1.240323 15 8 0 -1.550349 1.315734 -0.326436 16 16 0 -1.999354 -0.287460 -0.072439 17 8 0 -1.670236 -1.232836 -1.130940 18 1 0 -1.073932 -0.037483 2.185904 19 1 0 -0.196696 2.797729 -0.325054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496374 0.000000 3 C 2.485533 1.410809 0.000000 4 C 2.792566 2.478451 1.483921 0.000000 5 H 2.759196 2.162030 3.424415 4.637120 0.000000 6 H 1.106791 2.180666 2.870913 2.852619 3.515379 7 C 2.530125 1.398919 2.436572 3.769612 1.088871 8 C 3.776420 2.431943 1.401896 2.524929 3.898977 9 H 3.890988 3.427392 2.170716 1.102154 5.551489 10 C 4.277625 2.791741 2.418983 3.788364 3.410863 11 C 3.795841 2.416601 2.801563 4.275834 2.158905 12 H 4.644519 3.420690 2.163771 2.758310 4.987117 13 H 5.364343 3.880906 3.405667 4.668497 4.307523 14 H 4.675741 3.403747 3.889776 5.362098 2.486334 15 O 1.441726 2.404138 2.884654 2.672742 3.811530 16 S 2.737527 3.012108 2.646412 1.854101 4.866067 17 O 3.660452 3.501881 3.003725 2.647652 5.106309 18 H 2.798126 2.838225 2.169730 1.101973 4.937225 19 H 1.107468 2.191561 3.436020 3.884690 2.463540 6 7 8 9 10 6 H 0.000000 7 C 3.287766 0.000000 8 C 4.219122 2.810109 0.000000 9 H 3.918738 4.597497 2.671309 0.000000 10 C 4.879496 2.423449 1.396048 4.055075 0.000000 11 C 4.510923 1.396274 2.428088 4.842267 1.400346 12 H 4.978755 3.898251 1.088155 2.445371 2.158354 13 H 5.959653 3.408335 2.155082 4.745826 1.089548 14 H 5.417981 2.156997 3.411591 5.910242 2.159968 15 O 2.063033 3.496577 4.158062 3.657761 4.845747 16 S 3.138076 4.220631 3.699278 2.457676 4.706210 17 O 4.320974 4.392110 3.575952 2.898967 4.410319 18 H 2.422480 4.189563 3.306088 1.766059 4.517459 19 H 1.804885 2.687018 4.601944 4.977389 4.841160 11 12 13 14 15 11 C 0.000000 12 H 3.413601 0.000000 13 H 2.159262 2.482631 0.000000 14 H 1.088453 4.308504 2.483686 0.000000 15 O 4.582529 4.849279 5.876009 5.487923 0.000000 16 S 4.924555 4.043314 5.601644 5.924734 1.684146 17 O 4.768751 3.809856 5.129878 5.670748 2.675221 18 H 4.871421 3.556079 5.433427 5.949127 2.893098 19 H 4.063219 5.554012 5.907222 4.753567 2.007159 16 17 18 19 16 S 0.000000 17 O 1.456873 0.000000 18 H 2.453366 3.575737 0.000000 19 H 3.582147 4.366489 3.887529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332701 0.8509998 0.7031991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3490346704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000541 -0.000145 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727454426502E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162739 -0.000401508 -0.001959317 2 6 -0.000468336 -0.000900736 -0.001903830 3 6 -0.000046525 -0.000780881 -0.001342596 4 6 0.000332001 -0.000734166 -0.000298010 5 1 -0.000005510 -0.000060606 -0.000088695 6 1 0.000156311 0.000091732 -0.000205196 7 6 0.000159818 -0.000577200 -0.000650005 8 6 0.000552610 -0.000358500 -0.000325547 9 1 0.000039764 -0.000072609 -0.000059486 10 6 0.001516392 0.000161106 0.001445928 11 6 0.001400470 0.000198066 0.001465138 12 1 0.000045466 -0.000033987 -0.000039211 13 1 0.000180973 0.000067439 0.000249436 14 1 0.000164608 0.000063593 0.000273491 15 8 -0.002313545 0.000267863 0.001280128 16 16 -0.002309479 -0.000136324 0.003281457 17 8 0.000654125 0.003454802 -0.000858933 18 1 0.000138276 -0.000108686 0.000015904 19 1 -0.000034681 -0.000139398 -0.000280658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454802 RMS 0.001012561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006881653 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37285 # 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 -0.373226 1.883789 0.267191 2 6 0 0.749627 0.895552 0.215132 3 6 0 0.513998 -0.391917 0.741767 4 6 0 -0.827131 -0.670790 1.312876 5 1 0 2.125405 2.167517 -0.863460 6 1 0 -0.630100 2.187595 1.300239 7 6 0 1.941819 1.171918 -0.462472 8 6 0 1.473775 -1.399025 0.569487 9 1 0 -0.955175 -1.717412 1.634108 10 6 0 2.639326 -1.127733 -0.149684 11 6 0 2.877461 0.154292 -0.659805 12 1 0 1.294711 -2.397713 0.962725 13 1 0 3.364792 -1.922024 -0.322513 14 1 0 3.787505 0.354193 -1.222463 15 8 0 -1.560843 1.316809 -0.320037 16 16 0 -2.004394 -0.287760 -0.065435 17 8 0 -1.668155 -1.218131 -1.135305 18 1 0 -1.064885 -0.043894 2.187536 19 1 0 -0.198318 2.789539 -0.345945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496703 0.000000 3 C 2.488218 1.410830 0.000000 4 C 2.797384 2.478837 1.484103 0.000000 5 H 2.757178 2.161948 3.424045 4.637875 0.000000 6 H 1.107009 2.179559 2.876584 2.865196 3.503541 7 C 2.529546 1.398874 2.436071 3.770214 1.088904 8 C 3.778844 2.432085 1.401826 2.525296 3.898484 9 H 3.895610 3.427451 2.170641 1.102272 5.551621 10 C 4.280014 2.792442 2.419324 3.790013 3.410610 11 C 3.797031 2.417159 2.801554 4.277409 2.158735 12 H 4.647262 3.420761 2.163689 2.758094 4.986615 13 H 5.367005 3.881608 3.406016 4.670364 4.307325 14 H 4.676582 3.404182 3.889823 5.364084 2.485881 15 O 1.441090 2.408763 2.890007 2.674937 3.821968 16 S 2.736234 3.010577 2.646644 1.852674 4.870366 17 O 3.642217 3.483821 2.994632 2.645845 5.091916 18 H 2.807504 2.839963 2.168926 1.102069 4.937293 19 H 1.107661 2.191026 3.436885 3.888569 2.460573 6 7 8 9 10 6 H 0.000000 7 C 3.279255 0.000000 8 C 4.221863 2.809582 0.000000 9 H 3.932712 4.597440 2.671065 0.000000 10 C 4.876763 2.423375 1.396179 4.055869 0.000000 11 C 4.503229 1.396398 2.427815 4.842976 1.400186 12 H 4.984362 3.897717 1.088154 2.444495 2.158308 13 H 5.956631 3.408360 2.155258 4.746825 1.089527 14 H 5.407460 2.157039 3.411481 5.911393 2.159925 15 O 2.061516 3.508551 4.168443 3.659510 4.862739 16 S 3.143427 4.226215 3.706169 2.456260 4.719829 17 O 4.313746 4.381433 3.579212 2.902976 4.419730 18 H 2.440467 4.188199 3.301402 1.766064 4.512037 19 H 1.805185 2.685231 4.601954 4.980567 4.841050 11 12 13 14 15 11 C 0.000000 12 H 3.413273 0.000000 13 H 2.159247 2.482610 0.000000 14 H 1.088451 4.308370 2.483900 0.000000 15 O 4.600590 4.857710 5.895077 5.508705 0.000000 16 S 4.937731 4.048841 5.618279 5.941120 1.684103 17 O 4.772030 3.817292 5.146518 5.678382 2.664977 18 H 4.867106 3.550819 5.426763 5.944094 2.895757 19 H 4.062444 5.554218 5.907210 4.752471 2.006510 16 17 18 19 16 S 0.000000 17 O 1.457144 0.000000 18 H 2.453167 3.575477 0.000000 19 H 3.579157 4.341075 3.898436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414997 0.8483263 0.7013590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144262936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000557 -0.000123 -0.000090 Rot= 1.000000 0.000152 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732496011314E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103711 -0.000343725 -0.001761701 2 6 -0.000368665 -0.000788066 -0.001726264 3 6 0.000007082 -0.000661158 -0.001184451 4 6 0.000319795 -0.000624088 -0.000335664 5 1 -0.000001487 -0.000058748 -0.000088805 6 1 0.000157542 0.000088119 -0.000200098 7 6 0.000186137 -0.000535221 -0.000638517 8 6 0.000558582 -0.000270562 -0.000193141 9 1 0.000037981 -0.000059892 -0.000050051 10 6 0.001391772 0.000163453 0.001377967 11 6 0.001263210 0.000174257 0.001307789 12 1 0.000047197 -0.000024122 -0.000020516 13 1 0.000161540 0.000064801 0.000235266 14 1 0.000143276 0.000054828 0.000243694 15 8 -0.002112317 0.000258508 0.001514075 16 16 -0.001997581 -0.000217446 0.002662232 17 8 0.000231177 0.003003301 -0.000886237 18 1 0.000117236 -0.000085502 0.000002073 19 1 -0.000038765 -0.000138735 -0.000257650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003301 RMS 0.000897761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008244345 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.63858 # 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 -0.373458 1.881557 0.255679 2 6 0 0.747285 0.890449 0.203897 3 6 0 0.514098 -0.395991 0.734128 4 6 0 -0.824978 -0.674874 1.310407 5 1 0 2.125219 2.163365 -0.870713 6 1 0 -0.617843 2.196120 1.288782 7 6 0 1.942957 1.168685 -0.466767 8 6 0 1.477485 -1.400734 0.568698 9 1 0 -0.952084 -1.722123 1.630266 10 6 0 2.648570 -1.126552 -0.140518 11 6 0 2.885823 0.155194 -0.651373 12 1 0 1.298580 -2.399478 0.961863 13 1 0 3.379010 -1.918146 -0.304404 14 1 0 3.800695 0.358243 -1.204992 15 8 0 -1.571481 1.317947 -0.311977 16 16 0 -2.009248 -0.288243 -0.059123 17 8 0 -1.667764 -1.203992 -1.140171 18 1 0 -1.056356 -0.049724 2.188188 19 1 0 -0.200185 2.780925 -0.367562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497012 0.000000 3 C 2.490762 1.410832 0.000000 4 C 2.802081 2.479236 1.484250 0.000000 5 H 2.755279 2.161898 3.423671 4.638593 0.000000 6 H 1.107237 2.178377 2.882354 2.878537 3.491257 7 C 2.529011 1.398869 2.435568 3.770744 1.088936 8 C 3.781191 2.432240 1.401781 2.525537 3.897982 9 H 3.900104 3.427523 2.170571 1.102359 5.551730 10 C 4.282330 2.793170 2.419648 3.791402 3.410372 11 C 3.798155 2.417732 2.801516 4.278741 2.158559 12 H 4.649911 3.420827 2.163616 2.757759 4.986101 13 H 5.369587 3.882339 3.406351 4.671922 4.307138 14 H 4.677350 3.404633 3.889830 5.365763 2.485444 15 O 1.440538 2.413620 2.895092 2.675954 3.833081 16 S 2.735496 3.009480 2.647288 1.851375 4.874718 17 O 3.625499 3.467804 2.987706 2.644917 5.079215 18 H 2.816166 2.841560 2.168068 1.102202 4.937313 19 H 1.107842 2.190471 3.437544 3.892106 2.458057 6 7 8 9 10 6 H 0.000000 7 C 3.270362 0.000000 8 C 4.224485 2.809050 0.000000 9 H 3.947272 4.597344 2.670771 0.000000 10 C 4.873653 2.423312 1.396282 4.056487 0.000000 11 C 4.495024 1.396509 2.427530 4.843523 1.400048 12 H 4.989897 3.897177 1.088152 2.443575 2.158253 13 H 5.953172 3.408392 2.155417 4.747604 1.089506 14 H 5.396311 2.157078 3.411346 5.912319 2.159888 15 O 2.059864 3.521010 4.178877 3.660326 4.879939 16 S 3.150383 4.231871 3.713368 2.455126 4.733355 17 O 4.308469 4.372685 3.584903 2.907916 4.431257 18 H 2.458667 4.186787 3.296714 1.766088 4.506541 19 H 1.805522 2.683694 4.601893 4.983383 4.841004 11 12 13 14 15 11 C 0.000000 12 H 3.412949 0.000000 13 H 2.159251 2.482600 0.000000 14 H 1.088446 4.308232 2.484115 0.000000 15 O 4.618955 4.866124 5.914366 5.529809 0.000000 16 S 4.950668 4.054805 5.634720 5.957046 1.683871 17 O 4.777182 3.827130 5.165119 5.687603 2.656192 18 H 4.862702 3.545552 5.420009 5.938944 2.895981 19 H 4.061828 5.554299 5.907274 4.751601 2.005953 16 17 18 19 16 S 0.000000 17 O 1.457351 0.000000 18 H 2.452611 3.575490 0.000000 19 H 3.575980 4.316281 3.908639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494891 0.8454651 0.6993880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2649796321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000570 -0.000108 -0.000099 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737035646982E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057152 -0.000289852 -0.001585026 2 6 -0.000290385 -0.000691069 -0.001558513 3 6 0.000044744 -0.000563141 -0.001047883 4 6 0.000299984 -0.000557401 -0.000373031 5 1 0.000001437 -0.000056183 -0.000086698 6 1 0.000155601 0.000083561 -0.000196798 7 6 0.000199420 -0.000493312 -0.000617668 8 6 0.000558967 -0.000193175 -0.000075447 9 1 0.000036019 -0.000052570 -0.000047550 10 6 0.001274301 0.000168684 0.001308747 11 6 0.001127013 0.000154082 0.001154179 12 1 0.000048852 -0.000015271 -0.000003410 13 1 0.000143922 0.000063233 0.000221557 14 1 0.000123639 0.000047241 0.000213923 15 8 -0.001895443 0.000255772 0.001664471 16 16 -0.001735163 -0.000246340 0.002147162 17 8 -0.000092803 0.002596172 -0.000875908 18 1 0.000098877 -0.000072521 -0.000007409 19 1 -0.000041828 -0.000137909 -0.000234699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596172 RMS 0.000800248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009867332 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.90433 # 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 -0.373352 1.879457 0.244215 2 6 0 0.745241 0.885483 0.192693 3 6 0 0.514428 -0.399820 0.726659 4 6 0 -0.822772 -0.678998 1.307430 5 1 0 2.125192 2.159064 -0.878495 6 1 0 -0.604569 2.205352 1.277084 7 6 0 1.944256 1.165419 -0.471334 8 6 0 1.481594 -1.402094 0.568643 9 1 0 -0.948852 -1.726821 1.626047 10 6 0 2.657931 -1.125201 -0.130906 11 6 0 2.894076 0.156057 -0.643181 12 1 0 1.303039 -2.400698 0.962322 13 1 0 3.393299 -1.914052 -0.285586 14 1 0 3.813453 0.362061 -1.188169 15 8 0 -1.582069 1.319164 -0.302455 16 16 0 -2.013930 -0.288817 -0.053477 17 8 0 -1.668934 -1.190495 -1.145395 18 1 0 -1.048387 -0.055445 2.188045 19 1 0 -0.202254 2.771923 -0.389760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497294 0.000000 3 C 2.493193 1.410814 0.000000 4 C 2.806794 2.479697 1.484365 0.000000 5 H 2.753430 2.161879 3.423298 4.639327 0.000000 6 H 1.107469 2.177142 2.888260 2.892751 3.478543 7 C 2.528471 1.398904 2.435070 3.771248 1.088967 8 C 3.783471 2.432398 1.401760 2.525624 3.897470 9 H 3.904601 3.427621 2.170489 1.102428 5.551810 10 C 4.284549 2.793912 2.419958 3.792519 3.410146 11 C 3.799166 2.418313 2.801461 4.279854 2.158377 12 H 4.652493 3.420884 2.163552 2.757249 4.985577 13 H 5.372063 3.883086 3.406675 4.673148 4.306962 14 H 4.677985 3.405095 3.889806 5.367159 2.485024 15 O 1.440060 2.418600 2.899877 2.675988 3.844612 16 S 2.735238 3.008754 2.648307 1.850180 4.879047 17 O 3.610284 3.453752 2.982754 2.644611 5.068153 18 H 2.824534 2.843215 2.167172 1.102362 4.937542 19 H 1.108014 2.189899 3.438020 3.895427 2.455903 6 7 8 9 10 6 H 0.000000 7 C 3.261125 0.000000 8 C 4.227012 2.808511 0.000000 9 H 3.962612 4.597188 2.670322 0.000000 10 C 4.870208 2.423255 1.396355 4.056811 0.000000 11 C 4.486373 1.396603 2.427232 4.843834 1.399933 12 H 4.995372 3.896629 1.088152 2.442469 2.158187 13 H 5.949318 3.408427 2.155557 4.748018 1.089486 14 H 5.384618 2.157112 3.411187 5.912934 2.159857 15 O 2.058101 3.533713 4.189283 3.660343 4.897137 16 S 3.158729 4.237527 3.720901 2.454190 4.746769 17 O 4.305003 4.365756 3.592844 2.913255 4.444683 18 H 2.477504 4.185536 3.291918 1.766139 4.500967 19 H 1.805888 2.682352 4.601771 4.985939 4.840996 11 12 13 14 15 11 C 0.000000 12 H 3.412629 0.000000 13 H 2.159271 2.482596 0.000000 14 H 1.088441 4.308089 2.484327 0.000000 15 O 4.637325 4.874514 5.933655 5.550873 0.000000 16 S 4.963283 4.061302 5.650963 5.972399 1.683478 17 O 4.783981 3.839229 5.185461 5.698142 2.648864 18 H 4.858352 3.540029 5.413117 5.933853 2.894297 19 H 4.061309 5.554281 5.907387 4.750873 2.005498 16 17 18 19 16 S 0.000000 17 O 1.457508 0.000000 18 H 2.451766 3.575644 0.000000 19 H 3.572588 4.292189 3.918549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571990 0.8424629 0.6973125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2024077449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741138446046E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023718 -0.000244214 -0.001427111 2 6 -0.000229867 -0.000609447 -0.001399371 3 6 0.000071618 -0.000484706 -0.000926088 4 6 0.000275978 -0.000518116 -0.000403323 5 1 0.000002974 -0.000053359 -0.000083386 6 1 0.000150540 0.000077829 -0.000194300 7 6 0.000200844 -0.000453557 -0.000590818 8 6 0.000554323 -0.000127869 0.000023898 9 1 0.000033662 -0.000048680 -0.000048885 10 6 0.001165051 0.000175477 0.001236628 11 6 0.000997060 0.000138157 0.001009340 12 1 0.000050147 -0.000007674 0.000011032 13 1 0.000128026 0.000062384 0.000207828 14 1 0.000106084 0.000040990 0.000185474 15 8 -0.001673554 0.000253220 0.001738334 16 16 -0.001516602 -0.000238142 0.001727021 17 8 -0.000331625 0.002240654 -0.000840895 18 1 0.000083104 -0.000066085 -0.000013419 19 1 -0.000044044 -0.000136862 -0.000211959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240654 RMS 0.000716833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011711709 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.17011 # 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 -0.372943 1.877472 0.232821 2 6 0 0.743455 0.880631 0.181609 3 6 0 0.514958 -0.403450 0.719391 4 6 0 -0.820554 -0.683289 1.303945 5 1 0 2.125232 2.154644 -0.886726 6 1 0 -0.590499 2.215189 1.265110 7 6 0 1.945649 1.162134 -0.476131 8 6 0 1.486093 -1.403109 0.569323 9 1 0 -0.945529 -1.731729 1.621172 10 6 0 2.667371 -1.123653 -0.120910 11 6 0 2.902143 0.156901 -0.635311 12 1 0 1.308113 -2.401382 0.964106 13 1 0 3.407623 -1.909696 -0.266163 14 1 0 3.825661 0.365676 -1.172170 15 8 0 -1.592438 1.320456 -0.291723 16 16 0 -2.018462 -0.289401 -0.048444 17 8 0 -1.671504 -1.177637 -1.150863 18 1 0 -1.040981 -0.061420 2.187284 19 1 0 -0.204493 2.762558 -0.412390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497551 0.000000 3 C 2.495541 1.410774 0.000000 4 C 2.811611 2.480243 1.484455 0.000000 5 H 2.751561 2.161887 3.422928 4.640103 0.000000 6 H 1.107702 2.175880 2.894325 2.907852 3.465438 7 C 2.527883 1.398977 2.434585 3.771755 1.088997 8 C 3.785692 2.432551 1.401764 2.525556 3.896945 9 H 3.909182 3.427744 2.170382 1.102487 5.551848 10 C 4.286652 2.794660 2.420264 3.793383 3.409930 11 C 3.800027 2.418900 2.801404 4.280784 2.158188 12 H 4.655031 3.420928 2.163495 2.756548 4.985041 13 H 5.374412 3.883841 3.406993 4.674056 4.306795 14 H 4.678440 3.405568 3.889771 5.368314 2.484621 15 O 1.439646 2.423610 2.904363 2.675249 3.856289 16 S 2.735357 3.008335 2.649678 1.849077 4.883264 17 O 3.596461 3.441508 2.979569 2.644727 5.058564 18 H 2.832932 2.845067 2.166251 1.102541 4.938155 19 H 1.108174 2.189313 3.438335 3.898615 2.454011 6 7 8 9 10 6 H 0.000000 7 C 3.251599 0.000000 8 C 4.229472 2.807959 0.000000 9 H 3.978817 4.596959 2.669676 0.000000 10 C 4.866481 2.423198 1.396400 4.056803 0.000000 11 C 4.477354 1.396679 2.426926 4.843885 1.399838 12 H 5.000805 3.896072 1.088154 2.441122 2.158108 13 H 5.945120 3.408459 2.155677 4.748015 1.089465 14 H 5.372477 2.157142 3.411008 5.913217 2.159835 15 O 2.056249 3.546426 4.199591 3.659712 4.914145 16 S 3.168196 4.243117 3.728792 2.453387 4.760069 17 O 4.303111 4.360458 3.602818 2.918601 4.459771 18 H 2.497255 4.184594 3.286949 1.766218 4.495328 19 H 1.806273 2.681144 4.601590 4.988299 4.840992 11 12 13 14 15 11 C 0.000000 12 H 3.412313 0.000000 13 H 2.159306 2.482591 0.000000 14 H 1.088435 4.307939 2.484537 0.000000 15 O 4.655446 4.882866 5.952743 5.571588 0.000000 16 S 4.975535 4.068393 5.667023 5.987125 1.682950 17 O 4.792185 3.853409 5.207316 5.709737 2.642885 18 H 4.854167 3.534096 5.406072 5.928959 2.891222 19 H 4.060829 5.554187 5.907514 4.750206 2.005146 16 17 18 19 16 S 0.000000 17 O 1.457625 0.000000 18 H 2.450698 3.575853 0.000000 19 H 3.568949 4.268794 3.928469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8646192 0.8393593 0.6951601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286961904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000582 -0.000099 -0.000125 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744856094144E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002106 -0.000207806 -0.001285620 2 6 -0.000183679 -0.000541362 -0.001249338 3 6 0.000090637 -0.000422914 -0.000815949 4 6 0.000250292 -0.000494531 -0.000423118 5 1 0.000003289 -0.000050493 -0.000079364 6 1 0.000142815 0.000071018 -0.000191785 7 6 0.000192897 -0.000416564 -0.000559874 8 6 0.000544323 -0.000074653 0.000103797 9 1 0.000030955 -0.000046680 -0.000051808 10 6 0.001063576 0.000182715 0.001161364 11 6 0.000876047 0.000126099 0.000876431 12 1 0.000050870 -0.000001352 0.000022436 13 1 0.000113649 0.000061950 0.000193932 14 1 0.000090632 0.000035981 0.000159220 15 8 -0.001454858 0.000247443 0.001746628 16 16 -0.001333592 -0.000208033 0.001390904 17 8 -0.000500001 0.001938061 -0.000791326 18 1 0.000069762 -0.000063488 -0.000016844 19 1 -0.000045509 -0.000135388 -0.000189686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938061 RMS 0.000644496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013729877 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.43591 # 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 -0.372282 1.875567 0.221505 2 6 0 0.741885 0.875864 0.170715 3 6 0 0.515663 -0.406933 0.712354 4 6 0 -0.818354 -0.687838 1.299984 5 1 0 2.125244 2.150123 -0.895340 6 1 0 -0.575857 2.225507 1.252823 7 6 0 1.947073 1.158833 -0.481118 8 6 0 1.490965 -1.403800 0.570708 9 1 0 -0.942163 -1.736998 1.615474 10 6 0 2.676861 -1.121889 -0.110590 11 6 0 2.909975 0.157749 -0.627807 12 1 0 1.313803 -2.401563 0.967154 13 1 0 3.421957 -1.905037 -0.246247 14 1 0 3.837257 0.369133 -1.157092 15 8 0 -1.602454 1.321801 -0.280047 16 16 0 -2.022867 -0.289936 -0.043943 17 8 0 -1.675308 -1.165360 -1.156492 18 1 0 -1.034115 -0.067906 2.186071 19 1 0 -0.206879 2.752842 -0.435318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497784 0.000000 3 C 2.497836 1.410715 0.000000 4 C 2.816583 2.480878 1.484526 0.000000 5 H 2.749611 2.161918 3.422567 4.640930 0.000000 6 H 1.107933 2.174612 2.900562 2.923800 3.451989 7 C 2.527211 1.399084 2.434118 3.772281 1.089027 8 C 3.787859 2.432690 1.401792 2.525351 3.896405 9 H 3.913891 3.427884 2.170243 1.102542 5.551835 10 C 4.288625 2.795404 2.420574 3.794028 3.409718 11 C 3.800716 2.419492 2.801362 4.281569 2.157992 12 H 4.657544 3.420955 2.163446 2.755671 4.984492 13 H 5.376618 3.884592 3.407313 4.674681 4.306636 14 H 4.678685 3.406050 3.889743 5.369276 2.484236 15 O 1.439282 2.428573 2.908573 2.673941 3.867871 16 S 2.735745 3.008159 2.651378 1.848058 4.887288 17 O 3.583852 3.430874 2.977944 2.645123 5.050230 18 H 2.841589 2.847198 2.165316 1.102732 4.939260 19 H 1.108326 2.188716 3.438516 3.901724 2.452282 6 7 8 9 10 6 H 0.000000 7 C 3.241838 0.000000 8 C 4.231891 2.807394 0.000000 9 H 3.995891 4.596653 2.668832 0.000000 10 C 4.862523 2.423134 1.396420 4.056475 0.000000 11 C 4.468044 1.396735 2.426616 4.843691 1.399761 12 H 5.006216 3.895503 1.088158 2.439538 2.158014 13 H 5.940634 3.408482 2.155780 4.747609 1.089446 14 H 5.359981 2.157166 3.410817 5.913186 2.159823 15 O 2.054330 3.558950 4.209741 3.658584 4.930808 16 S 3.178505 4.248585 3.737044 2.452667 4.773262 17 O 4.302507 4.356564 3.614604 2.923708 4.476291 18 H 2.518074 4.184049 3.281773 1.766325 4.489641 19 H 1.806667 2.680013 4.601351 4.990496 4.840966 11 12 13 14 15 11 C 0.000000 12 H 3.412000 0.000000 13 H 2.159352 2.482579 0.000000 14 H 1.088429 4.307784 2.484746 0.000000 15 O 4.673111 4.891166 5.971460 5.591711 0.000000 16 S 4.987409 4.076107 5.682921 6.001211 1.682317 17 O 4.801557 3.869478 5.230467 5.722154 2.638074 18 H 4.850224 3.527666 5.398870 5.924357 2.887219 19 H 4.060337 5.554034 5.907626 4.749533 2.004897 16 17 18 19 16 S 0.000000 17 O 1.457713 0.000000 18 H 2.449468 3.576068 0.000000 19 H 3.565036 4.246019 3.938606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717612 0.8361869 0.6929572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459220969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748228808918E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009825 -0.000179778 -0.001158368 2 6 -0.000148639 -0.000484275 -0.001109166 3 6 0.000103594 -0.000374166 -0.000716018 4 6 0.000224686 -0.000478519 -0.000431542 5 1 0.000002755 -0.000047678 -0.000074858 6 1 0.000133075 0.000063400 -0.000188732 7 6 0.000178784 -0.000382275 -0.000525960 8 6 0.000528739 -0.000032557 0.000164711 9 1 0.000028065 -0.000045450 -0.000054897 10 6 0.000968737 0.000189207 0.001083465 11 6 0.000765176 0.000117132 0.000757013 12 1 0.000050866 0.000003779 0.000030832 13 1 0.000100535 0.000061657 0.000179883 14 1 0.000077132 0.000031989 0.000135640 15 8 -0.001245774 0.000237295 0.001702597 16 16 -0.001178054 -0.000168417 0.001126273 17 8 -0.000611792 0.001684853 -0.000734233 18 1 0.000058613 -0.000062870 -0.000018486 19 1 -0.000046324 -0.000133327 -0.000168156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702597 RMS 0.000580671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015886023 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 7.70174 # 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 -0.371421 1.873705 0.210265 2 6 0 0.740492 0.871150 0.160062 3 6 0 0.516520 -0.410316 0.705568 4 6 0 -0.816188 -0.692702 1.295595 5 1 0 2.125148 2.145515 -0.904281 6 1 0 -0.560848 2.236188 1.240187 7 6 0 1.948474 1.155520 -0.486258 8 6 0 1.496181 -1.404192 0.572751 9 1 0 -0.938792 -1.742724 1.608873 10 6 0 2.686376 -1.119895 -0.100006 11 6 0 2.917543 0.158625 -0.620684 12 1 0 1.320083 -2.401286 0.971365 13 1 0 3.436280 -1.900046 -0.225942 14 1 0 3.848218 0.372480 -1.142964 15 8 0 -1.612015 1.323173 -0.267679 16 16 0 -2.027166 -0.290385 -0.039887 17 8 0 -1.680187 -1.153565 -1.162227 18 1 0 -1.027744 -0.075072 2.184545 19 1 0 -0.209399 2.742779 -0.458436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497995 0.000000 3 C 2.500103 1.410636 0.000000 4 C 2.821737 2.481596 1.484583 0.000000 5 H 2.747536 2.161968 3.422217 4.641809 0.000000 6 H 1.108159 2.173359 2.906979 2.940521 3.438247 7 C 2.526429 1.399219 2.433677 3.772834 1.089057 8 C 3.789979 2.432808 1.401843 2.525029 3.895849 9 H 3.918747 3.428030 2.170071 1.102598 5.551763 10 C 4.290458 2.796133 2.420893 3.794490 3.409507 11 C 3.801219 2.420084 2.801348 4.282246 2.157788 12 H 4.660044 3.420961 2.163406 2.754640 4.983932 13 H 5.378667 3.885331 3.407639 4.675066 4.306480 14 H 4.678703 3.406539 3.889737 5.370090 2.483866 15 O 1.438954 2.433429 2.912534 2.672249 3.879162 16 S 2.736303 3.008169 2.653380 1.847116 4.891063 17 O 3.572249 3.421638 2.977684 2.645709 5.042920 18 H 2.850662 2.849654 2.164374 1.102930 4.940909 19 H 1.108469 2.188111 3.438586 3.904785 2.450635 6 7 8 9 10 6 H 0.000000 7 C 3.231896 0.000000 8 C 4.234289 2.806812 0.000000 9 H 4.013791 4.596270 2.667817 0.000000 10 C 4.858382 2.423057 1.396421 4.055863 0.000000 11 C 4.458511 1.396770 2.426305 4.843282 1.399699 12 H 5.011620 3.894921 1.088164 2.437752 2.157905 13 H 5.935908 3.408492 2.155868 4.746846 1.089427 14 H 5.347213 2.157185 3.410619 5.912881 2.159820 15 O 2.052367 3.571129 4.219683 3.657103 4.947005 16 S 3.189397 4.253893 3.745646 2.451991 4.786354 17 O 4.302899 4.353848 3.627985 2.928442 4.494032 18 H 2.540025 4.183947 3.276375 1.766458 4.483917 19 H 1.807062 2.678913 4.601056 4.992547 4.840892 11 12 13 14 15 11 C 0.000000 12 H 3.411692 0.000000 13 H 2.159406 2.482554 0.000000 14 H 1.088424 4.307625 2.484954 0.000000 15 O 4.690169 4.899390 5.989671 5.611069 0.000000 16 S 4.998909 4.084435 5.698673 6.014675 1.681609 17 O 4.811885 3.887241 5.254722 5.735194 2.634216 18 H 4.846567 3.520706 5.391520 5.920104 2.882684 19 H 4.059796 5.553832 5.907694 4.748805 2.004746 16 17 18 19 16 S 0.000000 17 O 1.457780 0.000000 18 H 2.448122 3.576271 0.000000 19 H 3.560836 4.223747 3.949092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786497 0.8329722 0.6907269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9560695634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751287885182E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.15D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014392 -0.000158426 -0.001043488 2 6 -0.000121907 -0.000435485 -0.000979452 3 6 0.000111746 -0.000335001 -0.000625536 4 6 0.000200235 -0.000464735 -0.000429379 5 1 0.000001780 -0.000044937 -0.000069969 6 1 0.000122014 0.000055311 -0.000184939 7 6 0.000161532 -0.000350323 -0.000489710 8 6 0.000507536 -0.000000095 0.000208087 9 1 0.000025170 -0.000044243 -0.000057362 10 6 0.000879405 0.000193953 0.001003672 11 6 0.000664828 0.000110234 0.000651457 12 1 0.000050051 0.000007850 0.000036472 13 1 0.000088437 0.000061269 0.000165752 14 1 0.000065387 0.000028759 0.000114908 15 8 -0.001051033 0.000223116 0.001620063 16 16 -0.001043315 -0.000127970 0.000919941 17 8 -0.000679019 0.001474387 -0.000673914 18 1 0.000049364 -0.000063024 -0.000018998 19 1 -0.000046605 -0.000130641 -0.000147606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620063 RMS 0.000523385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018170844 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 7.96758 # 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 -0.370410 1.871847 0.199084 2 6 0 0.739245 0.866464 0.149680 3 6 0 0.517513 -0.413638 0.699043 4 6 0 -0.814066 -0.697910 1.290831 5 1 0 2.124894 2.140830 -0.913495 6 1 0 -0.545644 2.247133 1.227170 7 6 0 1.949817 1.152198 -0.491515 8 6 0 1.501707 -1.404315 0.575392 9 1 0 -0.935442 -1.748956 1.601354 10 6 0 2.695894 -1.117666 -0.089211 11 6 0 2.924839 0.159545 -0.613936 12 1 0 1.326909 -2.400599 0.976615 13 1 0 3.450567 -1.894707 -0.205346 14 1 0 3.858555 0.375760 -1.129766 15 8 0 -1.621059 1.324540 -0.254838 16 16 0 -2.031377 -0.290729 -0.036186 17 8 0 -1.685996 -1.142145 -1.168030 18 1 0 -1.021815 -0.083014 2.182819 19 1 0 -0.212044 2.732369 -0.481671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498188 0.000000 3 C 2.502361 1.410541 0.000000 4 C 2.827083 2.482391 1.484629 0.000000 5 H 2.745309 2.162030 3.421880 4.642735 0.000000 6 H 1.108381 2.172135 2.913576 2.957936 3.424255 7 C 2.525524 1.399378 2.433262 3.773420 1.089088 8 C 3.792053 2.432903 1.401916 2.524611 3.895279 9 H 3.923753 3.428171 2.169865 1.102657 5.551626 10 C 4.292146 2.796841 2.421228 3.794802 3.409294 11 C 3.801531 2.420675 2.801369 4.282846 2.157577 12 H 4.662536 3.420946 2.163373 2.753480 4.983360 13 H 5.380553 3.886049 3.407974 4.675249 4.306326 14 H 4.678489 3.407033 3.889763 5.370795 2.483511 15 O 1.438650 2.438135 2.916272 2.670325 3.890029 16 S 2.736951 3.008319 2.655655 1.846244 4.894562 17 O 3.561449 3.413600 2.978612 2.646432 5.036427 18 H 2.860247 2.852454 2.163431 1.103132 4.943119 19 H 1.108605 2.187500 3.438561 3.907814 2.449014 6 7 8 9 10 6 H 0.000000 7 C 3.221814 0.000000 8 C 4.236689 2.806216 0.000000 9 H 4.032454 4.595814 2.666659 0.000000 10 C 4.854102 2.422966 1.396405 4.055014 0.000000 11 C 4.448814 1.396787 2.425997 4.842691 1.399650 12 H 5.017036 3.894327 1.088171 2.435810 2.157781 13 H 5.930990 3.408485 2.155943 4.745786 1.089408 14 H 5.334244 2.157198 3.410420 5.912347 2.159828 15 O 2.050377 3.582858 4.229373 3.655393 4.962649 16 S 3.200658 4.259021 3.754568 2.451333 4.799346 17 O 4.304020 4.352105 3.642760 2.932753 4.512805 18 H 2.563121 4.184305 3.270752 1.766613 4.478168 19 H 1.807451 2.677813 4.600704 4.994454 4.840754 11 12 13 14 15 11 C 0.000000 12 H 3.411388 0.000000 13 H 2.159464 2.482515 0.000000 14 H 1.088419 4.307463 2.485161 0.000000 15 O 4.706522 4.907510 6.007278 5.629552 0.000000 16 S 5.010051 4.093336 5.714286 6.027555 1.680852 17 O 4.822988 3.906508 5.279904 5.748700 2.631097 18 H 4.843217 3.513208 5.384029 5.916224 2.877928 19 H 4.059181 5.553588 5.907699 4.747990 2.004684 16 17 18 19 16 S 0.000000 17 O 1.457830 0.000000 18 H 2.446700 3.576462 0.000000 19 H 3.556339 4.201843 3.960002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8853154 0.8297362 0.6884879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8609072097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754058212040E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013708 -0.000141840 -0.000939481 2 6 -0.000101263 -0.000392691 -0.000860382 3 6 0.000115946 -0.000302340 -0.000544049 4 6 0.000177489 -0.000449889 -0.000418281 5 1 0.000000715 -0.000042253 -0.000064744 6 1 0.000110269 0.000047066 -0.000180460 7 6 0.000143737 -0.000320314 -0.000451615 8 6 0.000481146 0.000024268 0.000235808 9 1 0.000022401 -0.000042616 -0.000058836 10 6 0.000794581 0.000196085 0.000922862 11 6 0.000574835 0.000104631 0.000559315 12 1 0.000048409 0.000010999 0.000039704 13 1 0.000077164 0.000060592 0.000151635 14 1 0.000055199 0.000026061 0.000096981 15 8 -0.000873691 0.000206041 0.001512016 16 16 -0.000924343 -0.000091876 0.000759291 17 8 -0.000711525 0.001298699 -0.000612694 18 1 0.000041707 -0.000063201 -0.000018879 19 1 -0.000046484 -0.000127421 -0.000128192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512016 RMS 0.000471225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020614156 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 8.23343 # 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 -0.369290 1.869964 0.187937 2 6 0 0.738115 0.861789 0.139586 3 6 0 0.518623 -0.416928 0.692779 4 6 0 -0.811989 -0.703473 1.285744 5 1 0 2.124458 2.136081 -0.922922 6 1 0 -0.530378 2.258270 1.213733 7 6 0 1.951083 1.148869 -0.496852 8 6 0 1.507500 -1.404197 0.578560 9 1 0 -0.932128 -1.755704 1.592941 10 6 0 2.705390 -1.115206 -0.078258 11 6 0 2.931865 0.160524 -0.607537 12 1 0 1.334219 -2.399548 0.982772 13 1 0 3.464788 -1.889019 -0.184553 14 1 0 3.868300 0.379008 -1.117440 15 8 0 -1.629553 1.325876 -0.241700 16 16 0 -2.035510 -0.290965 -0.032759 17 8 0 -1.692605 -1.130997 -1.173875 18 1 0 -1.016277 -0.091773 2.180975 19 1 0 -0.214818 2.721603 -0.504988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498366 0.000000 3 C 2.504622 1.410431 0.000000 4 C 2.832621 2.483253 1.484669 0.000000 5 H 2.742919 2.162103 3.421557 4.643705 0.000000 6 H 1.108597 2.170951 2.920357 2.975973 3.410041 7 C 2.524490 1.399557 2.432876 3.774041 1.089120 8 C 3.794083 2.432970 1.402008 2.524115 3.894696 9 H 3.928905 3.428297 2.169629 1.102721 5.551421 10 C 4.293688 2.797523 2.421578 3.794995 3.409077 11 C 3.801656 2.421261 2.801431 4.283392 2.157359 12 H 4.665023 3.420909 2.163348 2.752212 4.982778 13 H 5.382273 3.886741 3.408321 4.675267 4.306170 14 H 4.678048 3.407528 3.889826 5.371421 2.483169 15 O 1.438361 2.442664 2.919808 2.668287 3.900396 16 S 2.737628 3.008578 2.658170 1.845431 4.897782 17 O 3.551262 3.406578 2.980573 2.647260 5.030581 18 H 2.870402 2.855599 2.162492 1.103335 4.945880 19 H 1.108736 2.186885 3.438453 3.910816 2.447390 6 7 8 9 10 6 H 0.000000 7 C 3.211623 0.000000 8 C 4.239111 2.805606 0.000000 9 H 4.051814 4.595289 2.665391 0.000000 10 C 4.849719 2.422856 1.396376 4.053971 0.000000 11 C 4.438997 1.396785 2.425695 4.841949 1.399612 12 H 5.022483 3.893722 1.088180 2.433756 2.157644 13 H 5.925923 3.408459 2.156008 4.744484 1.089390 14 H 5.321124 2.157206 3.410222 5.911621 2.159846 15 O 2.048372 3.594077 4.238777 3.653553 4.977683 16 S 3.212127 4.263969 3.763764 2.450676 4.812232 17 O 4.305644 4.351162 3.658735 2.936639 4.532437 18 H 2.587346 4.185114 3.264911 1.766786 4.472400 19 H 1.807832 2.676693 4.600292 4.996210 4.840539 11 12 13 14 15 11 C 0.000000 12 H 3.411089 0.000000 13 H 2.159525 2.482461 0.000000 14 H 1.088415 4.307300 2.485366 0.000000 15 O 4.722120 4.915492 6.024212 5.647111 0.000000 16 S 5.020859 4.102743 5.729756 6.039898 1.680069 17 O 4.834717 3.927086 5.305851 5.762549 2.628526 18 H 4.840174 3.505189 5.376408 5.912721 2.873185 19 H 4.058479 5.553299 5.907624 4.747073 2.004706 16 17 18 19 16 S 0.000000 17 O 1.457869 0.000000 18 H 2.445226 3.576650 0.000000 19 H 3.551547 4.180166 3.971375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917899 0.8264959 0.6862543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7619401013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 0.000071 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756560328746E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009456 -0.000128276 -0.000845191 2 6 -0.000084837 -0.000353908 -0.000751995 3 6 0.000116944 -0.000274122 -0.000471121 4 6 0.000156609 -0.000432176 -0.000400158 5 1 -0.000000191 -0.000039591 -0.000059232 6 1 0.000098367 0.000038917 -0.000175528 7 6 0.000126915 -0.000291793 -0.000412012 8 6 0.000449934 0.000042031 0.000250029 9 1 0.000019834 -0.000040358 -0.000059211 10 6 0.000713784 0.000195274 0.000841736 11 6 0.000494821 0.000099426 0.000479737 12 1 0.000045986 0.000013346 0.000040901 13 1 0.000066594 0.000059489 0.000137637 14 1 0.000046385 0.000023718 0.000081690 15 8 -0.000715205 0.000187493 0.001389656 16 16 -0.000817572 -0.000062545 0.000633248 17 8 -0.000717081 0.001149902 -0.000551734 18 1 0.000035356 -0.000062965 -0.000018472 19 1 -0.000046099 -0.000123861 -0.000109980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389656 RMS 0.000423225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023284910 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 8.49930 # 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 -0.368098 1.868035 0.176790 2 6 0 0.737085 0.857114 0.129782 3 6 0 0.519834 -0.420203 0.686768 4 6 0 -0.809959 -0.709380 1.280382 5 1 0 2.123846 2.131282 -0.932493 6 1 0 -0.515145 2.269565 1.199828 7 6 0 1.952271 1.145540 -0.502229 8 6 0 1.513514 -1.403866 0.582183 9 1 0 -0.928854 -1.762956 1.583681 10 6 0 2.714841 -1.112523 -0.067193 11 6 0 2.938636 0.161570 -0.601454 12 1 0 1.341935 -2.398176 0.989695 13 1 0 3.478909 -1.882996 -0.163649 14 1 0 3.877502 0.382251 -1.105902 15 8 0 -1.637489 1.327160 -0.228393 16 16 0 -2.039575 -0.291099 -0.029540 17 8 0 -1.699897 -1.120034 -1.179739 18 1 0 -1.011080 -0.101351 2.179075 19 1 0 -0.217728 2.710464 -0.528391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498533 0.000000 3 C 2.506897 1.410309 0.000000 4 C 2.838348 2.484176 1.484705 0.000000 5 H 2.740365 2.162184 3.421248 4.644716 0.000000 6 H 1.108808 2.169815 2.927330 2.994581 3.395614 7 C 2.523327 1.399752 2.432518 3.774698 1.089152 8 C 3.796070 2.433011 1.402118 2.523553 3.894101 9 H 3.934194 3.428402 2.169363 1.102791 5.551144 10 C 4.295086 2.798176 2.421946 3.795088 3.408855 11 C 3.801602 2.421841 2.801532 4.283903 2.157136 12 H 4.667503 3.420850 2.163330 2.750851 4.982187 13 H 5.383827 3.887403 3.408680 4.675146 4.306012 14 H 4.677390 3.408024 3.889928 5.371992 2.482839 15 O 1.438079 2.447005 2.923155 2.666215 3.910244 16 S 2.738296 3.008923 2.660890 1.844671 4.900748 17 O 3.541527 3.400418 2.983424 2.648174 5.025256 18 H 2.881154 2.859080 2.161560 1.103539 4.949168 19 H 1.108864 2.186267 3.438267 3.913787 2.445756 6 7 8 9 10 6 H 0.000000 7 C 3.201340 0.000000 8 C 4.241585 2.804983 0.000000 9 H 4.071820 4.594698 2.664039 0.000000 10 C 4.845273 2.422729 1.396336 4.052771 0.000000 11 C 4.429093 1.396767 2.425399 4.841083 1.399583 12 H 5.027993 3.893106 1.088190 2.431626 2.157495 13 H 5.920752 3.408414 2.156063 4.742989 1.089372 14 H 5.307890 2.157208 3.410027 5.910738 2.159872 15 O 2.046362 3.604767 4.247865 3.651656 4.992075 16 S 3.223698 4.268747 3.773182 2.450009 4.825000 17 O 4.307593 4.350882 3.675723 2.940127 4.552771 18 H 2.612683 4.186357 3.258863 1.766972 4.466618 19 H 1.808201 2.675550 4.599814 4.997803 4.840237 11 12 13 14 15 11 C 0.000000 12 H 3.410793 0.000000 13 H 2.159587 2.482392 0.000000 14 H 1.088411 4.307134 2.485570 0.000000 15 O 4.736949 4.923295 6.040432 5.663744 0.000000 16 S 5.031360 4.112569 5.745067 6.051757 1.679279 17 O 4.846948 3.948776 5.332409 5.776651 2.626350 18 H 4.837430 3.496672 5.368670 5.909584 2.868611 19 H 4.057688 5.552958 5.907456 4.746051 2.004806 16 17 18 19 16 S 0.000000 17 O 1.457901 0.000000 18 H 2.443723 3.576844 0.000000 19 H 3.546457 4.158581 3.983225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8981026 0.8232657 0.6840363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6604186383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758811896456E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.17D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002880 -0.000116336 -0.000759727 2 6 -0.000071526 -0.000317938 -0.000653879 3 6 0.000115181 -0.000248598 -0.000406336 4 6 0.000137551 -0.000410830 -0.000376835 5 1 -0.000000793 -0.000036913 -0.000053488 6 1 0.000086697 0.000031024 -0.000170484 7 6 0.000112234 -0.000264508 -0.000371407 8 6 0.000414863 0.000054341 0.000252769 9 1 0.000017495 -0.000037412 -0.000058521 10 6 0.000636563 0.000191192 0.000761204 11 6 0.000424055 0.000094374 0.000411530 12 1 0.000042874 0.000014987 0.000040424 13 1 0.000056660 0.000057876 0.000123867 14 1 0.000038782 0.000021611 0.000068794 15 8 -0.000575692 0.000168790 0.001261901 16 16 -0.000720566 -0.000040520 0.000532752 17 8 -0.000701729 0.001021171 -0.000491617 18 1 0.000030063 -0.000062093 -0.000018005 19 1 -0.000045590 -0.000120218 -0.000092941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261901 RMS 0.000378744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026306748 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 8.76518 # 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 -0.366863 1.866046 0.165598 2 6 0 0.736140 0.852439 0.120263 3 6 0 0.521128 -0.423469 0.680994 4 6 0 -0.807973 -0.715612 1.274786 5 1 0 2.123088 2.126452 -0.942130 6 1 0 -0.500004 2.281017 1.185396 7 6 0 1.953391 1.142221 -0.507603 8 6 0 1.519696 -1.403347 0.586182 9 1 0 -0.925620 -1.770678 1.573637 10 6 0 2.724218 -1.109636 -0.056064 11 6 0 2.945171 0.162688 -0.595641 12 1 0 1.349970 -2.396527 0.997240 13 1 0 3.492887 -1.876664 -0.142721 14 1 0 3.886218 0.385508 -1.095053 15 8 0 -1.644879 1.328373 -0.214997 16 16 0 -2.043576 -0.291144 -0.026472 17 8 0 -1.707764 -1.109193 -1.185601 18 1 0 -1.006181 -0.111718 2.177156 19 1 0 -0.220792 2.698920 -0.551925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498689 0.000000 3 C 2.509191 1.410174 0.000000 4 C 2.844263 2.485155 1.484738 0.000000 5 H 2.737651 2.162271 3.420951 4.645769 0.000000 6 H 1.109015 2.168731 2.934515 3.013739 3.380957 7 C 2.522044 1.399960 2.432185 3.775393 1.089184 8 C 3.798016 2.433025 1.402243 2.522934 3.893495 9 H 3.939612 3.428482 2.169070 1.102868 5.550796 10 C 4.296347 2.798801 2.422330 3.795101 3.408627 11 C 3.801379 2.422415 2.801671 4.284390 2.156906 12 H 4.669975 3.420769 2.163319 2.749405 4.981587 13 H 5.385221 3.888036 3.409052 4.674908 4.305850 14 H 4.676530 3.408520 3.890066 5.372526 2.482519 15 O 1.437800 2.451155 2.926318 2.664159 3.919596 16 S 2.738928 3.009342 2.663781 1.843953 4.903498 17 O 3.532110 3.394989 2.987031 2.649157 5.020370 18 H 2.892515 2.862881 2.160639 1.103742 4.952946 19 H 1.108989 2.185645 3.438000 3.916719 2.444126 6 7 8 9 10 6 H 0.000000 7 C 3.190964 0.000000 8 C 4.244147 2.804348 0.000000 9 H 4.092446 4.594044 2.662624 0.000000 10 C 4.840802 2.422585 1.396288 4.051446 0.000000 11 C 4.419123 1.396733 2.425108 4.840113 1.399561 12 H 5.033610 3.892480 1.088201 2.429450 2.157335 13 H 5.915521 3.408350 2.156111 4.741341 1.089355 14 H 5.294558 2.157205 3.409836 5.909723 2.159907 15 O 2.044351 3.614944 4.256608 3.649749 5.005812 16 S 3.235313 4.273379 3.782757 2.449326 4.837630 17 O 4.309737 4.351161 3.693540 2.943247 4.573655 18 H 2.639126 4.188002 3.252623 1.767166 4.460828 19 H 1.808559 2.674388 4.599258 4.999211 4.839841 11 12 13 14 15 11 C 0.000000 12 H 3.410501 0.000000 13 H 2.159649 2.482310 0.000000 14 H 1.088407 4.306966 2.485773 0.000000 15 O 4.751028 4.930875 6.055917 5.679483 0.000000 16 S 5.041579 4.122716 5.760192 6.063183 1.678493 17 O 4.859582 3.971368 5.359420 5.790939 2.624453 18 H 4.834965 3.487693 5.360828 5.906789 2.864297 19 H 4.056810 5.552548 5.907184 4.744933 2.004979 16 17 18 19 16 S 0.000000 17 O 1.457927 0.000000 18 H 2.442204 3.577053 0.000000 19 H 3.541063 4.136950 3.995548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042794 0.8200580 0.6818409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5573837081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000539 -0.000148 -0.000220 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760828688781E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005211 -0.000105022 -0.000682375 2 6 -0.000060499 -0.000283893 -0.000565540 3 6 0.000111107 -0.000224830 -0.000349152 4 6 0.000120163 -0.000385803 -0.000349870 5 1 -0.000001037 -0.000034187 -0.000047595 6 1 0.000075511 0.000023444 -0.000165725 7 6 0.000100013 -0.000238257 -0.000330297 8 6 0.000376796 0.000062184 0.000246064 9 1 0.000015384 -0.000033828 -0.000056871 10 6 0.000562844 0.000183929 0.000682018 11 6 0.000361761 0.000089212 0.000353432 12 1 0.000039197 0.000015999 0.000038615 13 1 0.000047343 0.000055718 0.000110436 14 1 0.000032231 0.000019669 0.000058025 15 8 -0.000454214 0.000151009 0.001135278 16 16 -0.000631707 -0.000025264 0.000450868 17 8 -0.000670216 0.000907210 -0.000432759 18 1 0.000025625 -0.000060502 -0.000017599 19 1 -0.000045093 -0.000116788 -0.000076953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135278 RMS 0.000337355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029861438 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 9.03106 # 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 -0.365609 1.863991 0.154303 2 6 0 0.735270 0.847767 0.111016 3 6 0 0.522488 -0.426727 0.675434 4 6 0 -0.806031 -0.722141 1.268993 5 1 0 2.122231 2.121615 -0.951746 6 1 0 -0.484984 2.292668 1.170351 7 6 0 1.954464 1.138923 -0.512925 8 6 0 1.525988 -1.402664 0.590476 9 1 0 -0.922422 -1.778825 1.562881 10 6 0 2.733491 -1.106567 -0.044917 11 6 0 2.951495 0.163880 -0.590047 12 1 0 1.358227 -2.394640 1.005261 13 1 0 3.506672 -1.870063 -0.121856 14 1 0 3.894512 0.388793 -1.084777 15 8 0 -1.651750 1.329506 -0.201552 16 16 0 -2.047516 -0.291117 -0.023515 17 8 0 -1.716104 -1.098429 -1.191435 18 1 0 -1.001541 -0.122826 2.175242 19 1 0 -0.224033 2.686924 -0.575676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498839 0.000000 3 C 2.511510 1.410028 0.000000 4 C 2.850366 2.486188 1.484771 0.000000 5 H 2.734787 2.162363 3.420664 4.646864 0.000000 6 H 1.109219 2.167705 2.941947 3.033459 3.366025 7 C 2.520645 1.400181 2.431874 3.776125 1.089217 8 C 3.799923 2.433014 1.402384 2.522263 3.892878 9 H 3.945154 3.428533 2.168754 1.102950 5.550378 10 C 4.297479 2.799398 2.422731 3.795045 3.408392 11 C 3.801001 2.422983 2.801845 4.284865 2.156671 12 H 4.672439 3.420666 2.163314 2.747876 4.980978 13 H 5.386463 3.888638 3.409435 4.674569 4.305682 14 H 4.675485 3.409016 3.890239 5.373036 2.482207 15 O 1.437521 2.455124 2.929295 2.662141 3.928506 16 S 2.739512 3.009826 2.666804 1.843270 4.906086 17 O 3.522894 3.390176 2.991266 2.650194 5.015870 18 H 2.904487 2.866983 2.159732 1.103942 4.957168 19 H 1.109113 2.185018 3.437644 3.919598 2.442531 6 7 8 9 10 6 H 0.000000 7 C 3.180480 0.000000 8 C 4.246850 2.803702 0.000000 9 H 4.113695 4.593331 2.661161 0.000000 10 C 4.836347 2.422425 1.396231 4.050018 0.000000 11 C 4.409096 1.396684 2.424823 4.839053 1.399546 12 H 5.039399 3.891845 1.088213 2.427247 2.157164 13 H 5.910283 3.408267 2.156152 4.739571 1.089337 14 H 5.281129 2.157196 3.409647 5.908596 2.159949 15 O 2.042338 3.624645 4.264982 3.647857 5.018897 16 S 3.246963 4.277894 3.792420 2.448625 4.850098 17 O 4.311986 4.351917 3.711996 2.946035 4.594939 18 H 2.666692 4.190013 3.246208 1.767365 4.455033 19 H 1.808907 2.673218 4.598610 5.000409 4.839342 11 12 13 14 15 11 C 0.000000 12 H 3.410211 0.000000 13 H 2.159711 2.482215 0.000000 14 H 1.088404 4.306797 2.485974 0.000000 15 O 4.764397 4.938180 6.070660 5.694387 0.000000 16 S 5.051543 4.133071 5.775097 6.074228 1.677720 17 O 4.872532 3.994639 5.386725 5.805360 2.622761 18 H 4.832754 3.478290 5.352894 5.904304 2.860277 19 H 4.055852 5.552045 5.906797 4.743733 2.005226 16 17 18 19 16 S 0.000000 17 O 1.457952 0.000000 18 H 2.440680 3.577277 0.000000 19 H 3.535350 4.115135 4.008337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9103428 0.8168850 0.6796726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4537280750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000527 -0.000158 -0.000238 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762625278857E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014364 -0.000093711 -0.000612495 2 6 -0.000051272 -0.000251299 -0.000486324 3 6 0.000105107 -0.000202260 -0.000298945 4 6 0.000104292 -0.000357518 -0.000320519 5 1 -0.000000936 -0.000031389 -0.000041654 6 1 0.000064942 0.000016132 -0.000161657 7 6 0.000090193 -0.000212962 -0.000289271 8 6 0.000336778 0.000066339 0.000231864 9 1 0.000013479 -0.000029722 -0.000054396 10 6 0.000492689 0.000173719 0.000604954 11 6 0.000307072 0.000083902 0.000304129 12 1 0.000035104 0.000016442 0.000035789 13 1 0.000038660 0.000053019 0.000097458 14 1 0.000026586 0.000017853 0.000049101 15 8 -0.000349125 0.000134932 0.001014112 16 16 -0.000549969 -0.000015727 0.000382605 17 8 -0.000626384 0.000804333 -0.000375639 18 1 0.000021883 -0.000058204 -0.000017309 19 1 -0.000044735 -0.000113879 -0.000061804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014112 RMS 0.000298799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034225666 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 9.29695 # 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 -0.364354 1.861872 0.142835 2 6 0 0.734467 0.843108 0.102027 3 6 0 0.523893 -0.429972 0.670064 4 6 0 -0.804133 -0.728931 1.263035 5 1 0 2.121332 2.116801 -0.961245 6 1 0 -0.470091 2.304591 1.154583 7 6 0 1.955514 1.135662 -0.518146 8 6 0 1.532330 -1.401842 0.594981 9 1 0 -0.919256 -1.787341 1.551489 10 6 0 2.742627 -1.103344 -0.033799 11 6 0 2.957631 0.165148 -0.584619 12 1 0 1.366602 -2.392560 1.013607 13 1 0 3.520210 -1.863243 -0.101140 14 1 0 3.902447 0.392117 -1.074952 15 8 0 -1.658137 1.330550 -0.188060 16 16 0 -2.051393 -0.291035 -0.020636 17 8 0 -1.724811 -1.087714 -1.197215 18 1 0 -0.997127 -0.134609 2.173344 19 1 0 -0.227487 2.674408 -0.599769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498984 0.000000 3 C 2.513862 1.409873 0.000000 4 C 2.856661 2.487275 1.484804 0.000000 5 H 2.731779 2.162460 3.420384 4.648005 0.000000 6 H 1.109421 2.166741 2.949677 3.053784 3.350740 7 C 2.519140 1.400414 2.431582 3.776899 1.089250 8 C 3.801799 2.432979 1.402539 2.521541 3.892249 9 H 3.950820 3.428557 2.168419 1.103037 5.549894 10 C 4.298493 2.799970 2.423146 3.794927 3.408152 11 C 3.800480 2.423545 2.802049 4.285332 2.156430 12 H 4.674895 3.420544 2.163315 2.746264 4.980360 13 H 5.387564 3.889213 3.409830 4.674140 4.305507 14 H 4.674268 3.409512 3.890442 5.373530 2.481902 15 O 1.437243 2.458923 2.932075 2.660161 3.937053 16 S 2.740042 3.010373 2.669919 1.842613 4.908569 17 O 3.513778 3.385876 2.996002 2.651265 5.011728 18 H 2.917071 2.871360 2.158841 1.104141 4.961782 19 H 1.109238 2.184383 3.437182 3.922406 2.441012 6 7 8 9 10 6 H 0.000000 7 C 3.169854 0.000000 8 C 4.249763 2.803045 0.000000 9 H 4.135600 4.592564 2.659660 0.000000 10 C 4.831959 2.422249 1.396167 4.048503 0.000000 11 C 4.399013 1.396622 2.424540 4.837916 1.399537 12 H 5.045447 3.891200 1.088226 2.425026 2.156985 13 H 5.905097 3.408166 2.156187 4.737700 1.089319 14 H 5.267587 2.157183 3.409460 5.907373 2.159997 15 O 2.040319 3.633925 4.272961 3.645986 5.031338 16 S 3.258670 4.282323 3.802098 2.447906 4.862371 17 O 4.314280 4.353083 3.730900 2.948520 4.616469 18 H 2.695429 4.192350 3.239640 1.767566 4.449235 19 H 1.809247 2.672058 4.597846 5.001365 4.838730 11 12 13 14 15 11 C 0.000000 12 H 3.409923 0.000000 13 H 2.159772 2.482109 0.000000 14 H 1.088402 4.306625 2.486174 0.000000 15 O 4.777105 4.945158 6.084664 5.708531 0.000000 16 S 5.061275 4.143520 5.789740 6.084940 1.676967 17 O 4.885715 4.018357 5.414155 5.819870 2.621229 18 H 4.830769 3.468507 5.344884 5.902093 2.856546 19 H 4.054823 5.551420 5.906279 4.742468 2.005547 16 17 18 19 16 S 0.000000 17 O 1.457976 0.000000 18 H 2.439159 3.577514 0.000000 19 H 3.529289 4.092980 4.021577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9163112 0.8137586 0.6775353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3502615110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 0.000067 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764215581519E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024363 -0.000082093 -0.000549457 2 6 -0.000043564 -0.000219933 -0.000415532 3 6 0.000097569 -0.000180645 -0.000255013 4 6 0.000089807 -0.000326702 -0.000289788 5 1 -0.000000553 -0.000028516 -0.000035783 6 1 0.000055024 0.000008945 -0.000158670 7 6 0.000082399 -0.000188648 -0.000248980 8 6 0.000295904 0.000067458 0.000212067 9 1 0.000011756 -0.000025246 -0.000051244 10 6 0.000426317 0.000160964 0.000530776 11 6 0.000259131 0.000078488 0.000262319 12 1 0.000030759 0.000016371 0.000032244 13 1 0.000030651 0.000049815 0.000085042 14 1 0.000021709 0.000016148 0.000041745 15 8 -0.000258384 0.000121093 0.000900911 16 16 -0.000474745 -0.000010714 0.000324570 17 8 -0.000573499 0.000710281 -0.000320878 18 1 0.000018713 -0.000055273 -0.000017136 19 1 -0.000044632 -0.000111796 -0.000047193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900911 RMS 0.000262943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039734356 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 9.56284 # 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 -0.363120 1.859690 0.131111 2 6 0 0.733725 0.838474 0.093278 3 6 0 0.525321 -0.433194 0.664856 4 6 0 -0.802280 -0.735943 1.256943 5 1 0 2.120456 2.112044 -0.970521 6 1 0 -0.455316 2.316891 1.137950 7 6 0 1.956573 1.132458 -0.523209 8 6 0 1.538662 -1.400906 0.599612 9 1 0 -0.916117 -1.796166 1.539545 10 6 0 2.751590 -1.100000 -0.022758 11 6 0 2.963605 0.166493 -0.579298 12 1 0 1.374987 -2.390329 1.022128 13 1 0 3.533440 -1.856262 -0.080666 14 1 0 3.910087 0.395491 -1.065451 15 8 0 -1.664077 1.331500 -0.174497 16 16 0 -2.055206 -0.290915 -0.017809 17 8 0 -1.733781 -1.077030 -1.202916 18 1 0 -0.992912 -0.146993 2.171469 19 1 0 -0.231199 2.661277 -0.624365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499127 0.000000 3 C 2.516253 1.409707 0.000000 4 C 2.863158 2.488416 1.484839 0.000000 5 H 2.728631 2.162562 3.420110 4.649195 0.000000 6 H 1.109621 2.165843 2.957775 3.074791 3.334999 7 C 2.517534 1.400657 2.431306 3.777715 1.089282 8 C 3.803650 2.432924 1.402705 2.520767 3.891609 9 H 3.956612 3.428556 2.168067 1.103129 5.549353 10 C 4.299402 2.800522 2.423575 3.794754 3.407905 11 C 3.799828 2.424104 2.802280 4.285797 2.156183 12 H 4.677349 3.420402 2.163320 2.744562 4.979733 13 H 5.388536 3.889764 3.410235 4.673626 4.305324 14 H 4.672894 3.410009 3.890671 5.374017 2.481601 15 O 1.436966 2.462566 2.934641 2.658201 3.945326 16 S 2.740518 3.010979 2.673087 1.841973 4.911011 17 O 3.504663 3.381991 3.001106 2.652346 5.007928 18 H 2.930270 2.875986 2.157968 1.104338 4.966731 19 H 1.109364 2.183735 3.436592 3.925119 2.439624 6 7 8 9 10 6 H 0.000000 7 C 3.159041 0.000000 8 C 4.252972 2.802375 0.000000 9 H 4.158227 4.591747 2.658128 0.000000 10 C 4.827694 2.422059 1.396096 4.046914 0.000000 11 C 4.388869 1.396548 2.424259 4.836710 1.399533 12 H 5.051866 3.890544 1.088240 2.422789 2.156796 13 H 5.900034 3.408049 2.156216 4.735742 1.089300 14 H 5.253903 2.157165 3.409272 5.906065 2.160050 15 O 2.038287 3.642845 4.280516 3.644129 5.043146 16 S 3.270486 4.286699 3.811715 2.447173 4.874416 17 O 4.316576 4.354601 3.750051 2.950733 4.638087 18 H 2.725417 4.194967 3.232940 1.767766 4.443439 19 H 1.809581 2.670930 4.596940 5.002041 4.837992 11 12 13 14 15 11 C 0.000000 12 H 3.409635 0.000000 13 H 2.159834 2.481995 0.000000 14 H 1.088399 4.306450 2.486374 0.000000 15 O 4.789211 4.951750 6.097935 5.721994 0.000000 16 S 5.070794 4.153941 5.804069 6.095361 1.676235 17 O 4.899049 4.042278 5.441531 5.834420 2.619832 18 H 4.828977 3.458394 5.336813 5.900113 2.853061 19 H 4.053733 5.550630 5.905614 4.741159 2.005948 16 17 18 19 16 S 0.000000 17 O 1.458002 0.000000 18 H 2.437647 3.577756 0.000000 19 H 3.522833 4.070309 4.035254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221999 0.8106915 0.6754325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2477722906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765613334982E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035150 -0.000070084 -0.000492592 2 6 -0.000037196 -0.000189731 -0.000352506 3 6 0.000088905 -0.000159990 -0.000216634 4 6 0.000076621 -0.000294254 -0.000258499 5 1 0.000000025 -0.000025580 -0.000030108 6 1 0.000045722 0.000001662 -0.000157119 7 6 0.000076061 -0.000165414 -0.000210116 8 6 0.000255282 0.000066136 0.000188535 9 1 0.000010188 -0.000020573 -0.000047571 10 6 0.000364092 0.000146209 0.000460230 11 6 0.000217150 0.000073012 0.000226761 12 1 0.000026334 0.000015846 0.000028264 13 1 0.000023380 0.000046167 0.000073306 14 1 0.000017478 0.000014547 0.000035691 15 8 -0.000179812 0.000109830 0.000796847 16 16 -0.000405719 -0.000009061 0.000274515 17 8 -0.000514499 0.000623925 -0.000269194 18 1 0.000016018 -0.000051823 -0.000017054 19 1 -0.000044881 -0.000110824 -0.000032755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796847 RMS 0.000229774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 48 Maximum DWI gradient std dev = 0.046976638 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 9.82873 # 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 -0.361926 1.857449 0.119035 2 6 0 0.733037 0.833880 0.084758 3 6 0 0.526749 -0.436382 0.659786 4 6 0 -0.800474 -0.743138 1.250750 5 1 0 2.119671 2.107385 -0.979465 6 1 0 -0.440647 2.329696 1.120278 7 6 0 1.957669 1.129330 -0.528056 8 6 0 1.544918 -1.399884 0.604284 9 1 0 -0.913001 -1.805236 1.527139 10 6 0 2.760338 -1.096571 -0.011845 11 6 0 2.969435 0.167914 -0.574029 12 1 0 1.383276 -2.387996 1.030672 13 1 0 3.546296 -1.849188 -0.060532 14 1 0 3.917486 0.398923 -1.056151 15 8 0 -1.669608 1.332353 -0.160819 16 16 0 -2.058948 -0.290778 -0.015014 17 8 0 -1.742899 -1.066364 -1.208512 18 1 0 -0.988870 -0.159893 2.169621 19 1 0 -0.235226 2.647415 -0.649649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499271 0.000000 3 C 2.518694 1.409531 0.000000 4 C 2.869871 2.489614 1.484877 0.000000 5 H 2.725343 2.162670 3.419839 4.650440 0.000000 6 H 1.109820 2.165017 2.966327 3.096580 3.318670 7 C 2.515831 1.400912 2.431040 3.778576 1.089314 8 C 3.805488 2.432851 1.402884 2.519939 3.890956 9 H 3.962538 3.428533 2.167705 1.103225 5.548763 10 C 4.300221 2.801058 2.424017 3.794528 3.407650 11 C 3.799057 2.424662 2.802532 4.286263 2.155928 12 H 4.679809 3.420241 2.163329 2.742764 4.979094 13 H 5.389398 3.890295 3.410651 4.673031 4.305133 14 H 4.671374 3.410510 3.890922 5.374499 2.481303 15 O 1.436689 2.466066 2.936971 2.656235 3.953415 16 S 2.740936 3.011642 2.676263 1.841343 4.913472 17 O 3.495448 3.378422 3.006447 2.653415 5.004458 18 H 2.944084 2.880833 2.157116 1.104532 4.971953 19 H 1.109492 2.183070 3.435845 3.927705 2.438432 6 7 8 9 10 6 H 0.000000 7 C 3.147984 0.000000 8 C 4.256581 2.801693 0.000000 9 H 4.181665 4.590888 2.656565 0.000000 10 C 4.823621 2.421857 1.396016 4.045257 0.000000 11 C 4.378657 1.396462 2.423976 4.835446 1.399534 12 H 5.058788 3.889877 1.088255 2.420532 2.156599 13 H 5.895176 3.407916 2.156240 4.733705 1.089281 14 H 5.240043 2.157142 3.409081 5.904686 2.160109 15 O 2.036234 3.651467 4.287619 3.642269 5.054333 16 S 3.282479 4.291052 3.821190 2.446429 4.886188 17 O 4.318837 4.356409 3.769245 2.952702 4.659622 18 H 2.756759 4.197815 3.226134 1.767963 4.437648 19 H 1.809912 2.669860 4.595855 5.002388 4.837110 11 12 13 14 15 11 C 0.000000 12 H 3.409346 0.000000 13 H 2.159896 2.481874 0.000000 14 H 1.088397 4.306271 2.486573 0.000000 15 O 4.800768 4.957897 6.110476 5.734852 0.000000 16 S 5.080111 4.164215 5.818030 6.105523 1.675529 17 O 4.912444 4.066156 5.468662 5.848953 2.618564 18 H 4.827344 3.448003 5.328699 5.898323 2.849764 19 H 4.052591 5.549629 5.904778 4.739829 2.006438 16 17 18 19 16 S 0.000000 17 O 1.458033 0.000000 18 H 2.436150 3.577993 0.000000 19 H 3.515920 4.046920 4.049350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9280205 0.8076977 0.6733688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1470825474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766832547159E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046694 -0.000057758 -0.000441206 2 6 -0.000032114 -0.000160817 -0.000296614 3 6 0.000079483 -0.000140316 -0.000183130 4 6 0.000064689 -0.000261183 -0.000227400 5 1 0.000000693 -0.000022619 -0.000024759 6 1 0.000036955 -0.000006005 -0.000157316 7 6 0.000070655 -0.000143460 -0.000173448 8 6 0.000216120 0.000062905 0.000163039 9 1 0.000008757 -0.000015885 -0.000043536 10 6 0.000306431 0.000130039 0.000394147 11 6 0.000180407 0.000067618 0.000196286 12 1 0.000021999 0.000014934 0.000024115 13 1 0.000016922 0.000042161 0.000062367 14 1 0.000013789 0.000013048 0.000030691 15 8 -0.000111293 0.000101396 0.000702210 16 16 -0.000342814 -0.000009724 0.000231030 17 8 -0.000452148 0.000544876 -0.000221400 18 1 0.000013723 -0.000047991 -0.000017020 19 1 -0.000045556 -0.000111219 -0.000018055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702210 RMS 0.000199390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056645429 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 10.09463 # 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 -0.360798 1.855150 0.106509 2 6 0 0.732395 0.829344 0.076456 3 6 0 0.528155 -0.439522 0.654835 4 6 0 -0.798719 -0.750472 1.244493 5 1 0 2.119039 2.102868 -0.987963 6 1 0 -0.426072 2.343144 1.101367 7 6 0 1.958826 1.126304 -0.532628 8 6 0 1.551035 -1.398804 0.608916 9 1 0 -0.909907 -1.814486 1.514370 10 6 0 2.768829 -1.093099 -0.001116 11 6 0 2.975134 0.169410 -0.568763 12 1 0 1.391362 -2.385609 1.039096 13 1 0 3.558708 -1.842098 -0.040845 14 1 0 3.924689 0.402420 -1.046941 15 8 0 -1.674763 1.333106 -0.146974 16 16 0 -2.062611 -0.290640 -0.012234 17 8 0 -1.752046 -1.055705 -1.213981 18 1 0 -0.984983 -0.173217 2.167802 19 1 0 -0.239637 2.632678 -0.675820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499418 0.000000 3 C 2.521194 1.409347 0.000000 4 C 2.876812 2.490871 1.484918 0.000000 5 H 2.721915 2.162783 3.419568 4.651743 0.000000 6 H 1.110018 2.164273 2.975427 3.119264 3.301608 7 C 2.514035 1.401179 2.430782 3.779485 1.089346 8 C 3.807327 2.432762 1.403073 2.519055 3.890290 9 H 3.968605 3.428497 2.167337 1.103323 5.548139 10 C 4.300968 2.801583 2.424470 3.794250 3.407389 11 C 3.798178 2.425221 2.802801 4.286729 2.155664 12 H 4.682289 3.420064 2.163340 2.740861 4.978445 13 H 5.390166 3.890811 3.411077 4.672357 4.304932 14 H 4.669719 3.411016 3.891189 5.374981 2.481004 15 O 1.436415 2.469435 2.939040 2.654229 3.961405 16 S 2.741292 3.012356 2.679406 1.840715 4.916007 17 O 3.486021 3.375068 3.011888 2.654448 5.001297 18 H 2.958515 2.885870 2.156287 1.104724 4.977385 19 H 1.109625 2.182379 3.434903 3.930124 2.437516 6 7 8 9 10 6 H 0.000000 7 C 3.136619 0.000000 8 C 4.260708 2.800997 0.000000 9 H 4.206014 4.589998 2.654972 0.000000 10 C 4.819816 2.421644 1.395928 4.043537 0.000000 11 C 4.368369 1.396364 2.423691 4.834131 1.399541 12 H 5.066365 3.889199 1.088272 2.418245 2.156395 13 H 5.890617 3.407768 2.156258 4.731594 1.089260 14 H 5.225970 2.157114 3.408886 5.903245 2.160171 15 O 2.034149 3.659846 4.294238 3.640385 5.064904 16 S 3.294721 4.295405 3.830443 2.445681 4.897640 17 O 4.321020 4.358438 3.788273 2.954462 4.680892 18 H 2.789577 4.200844 3.219251 1.768155 4.431872 19 H 1.810244 2.668878 4.594551 5.002346 4.836063 11 12 13 14 15 11 C 0.000000 12 H 3.409056 0.000000 13 H 2.159959 2.481747 0.000000 14 H 1.088395 4.306089 2.486771 0.000000 15 O 4.811822 4.963541 6.122288 5.747172 0.000000 16 S 5.089228 4.174222 5.831559 6.115449 1.674853 17 O 4.925793 4.089745 5.495341 5.863391 2.617422 18 H 4.825837 3.437393 5.320565 5.896678 2.846577 19 H 4.051407 5.548361 5.903748 4.738502 2.007025 16 17 18 19 16 S 0.000000 17 O 1.458071 0.000000 18 H 2.434672 3.578215 0.000000 19 H 3.508471 4.022583 4.063838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337803 0.8047925 0.6713507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0490851072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000475 -0.000188 -0.000333 Rot= 1.000000 0.000234 0.000066 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767887891164E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058947 -0.000045264 -0.000394615 2 6 -0.000028226 -0.000133281 -0.000247421 3 6 0.000069738 -0.000121872 -0.000153901 4 6 0.000053995 -0.000228525 -0.000197230 5 1 0.000001350 -0.000019680 -0.000019865 6 1 0.000028621 -0.000014391 -0.000159499 7 6 0.000065531 -0.000123005 -0.000139714 8 6 0.000179432 0.000058325 0.000137299 9 1 0.000007445 -0.000011361 -0.000039310 10 6 0.000253915 0.000113238 0.000333308 11 6 0.000148384 0.000062273 0.000169897 12 1 0.000017918 0.000013720 0.000020043 13 1 0.000011362 0.000037902 0.000052348 14 1 0.000010558 0.000011645 0.000026526 15 8 -0.000050921 0.000095920 0.000616830 16 16 -0.000286072 -0.000011796 0.000193110 17 8 -0.000389151 0.000473267 -0.000178179 18 1 0.000011764 -0.000043932 -0.000016985 19 1 -0.000046696 -0.000113185 -0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616830 RMS 0.000171996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069758471 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 10.36052 # 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 -0.359766 1.852790 0.093433 2 6 0 0.731791 0.824884 0.068370 3 6 0 0.529514 -0.442599 0.649990 4 6 0 -0.797022 -0.757898 1.238214 5 1 0 2.118610 2.098539 -0.995905 6 1 0 -0.411592 2.357366 1.081005 7 6 0 1.960065 1.123403 -0.536867 8 6 0 1.556954 -1.397693 0.613434 9 1 0 -0.906837 -1.823845 1.501346 10 6 0 2.777015 -1.089626 0.009373 11 6 0 2.980706 0.170978 -0.563457 12 1 0 1.399150 -2.383218 1.047270 13 1 0 3.570604 -1.835072 -0.021717 14 1 0 3.931726 0.405983 -1.037728 15 8 0 -1.679570 1.333760 -0.132907 16 16 0 -2.066185 -0.290520 -0.009457 17 8 0 -1.761092 -1.045038 -1.219304 18 1 0 -0.981236 -0.186868 2.166020 19 1 0 -0.244509 2.616910 -0.703067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499571 0.000000 3 C 2.523764 1.409153 0.000000 4 C 2.883992 2.492189 1.484964 0.000000 5 H 2.718344 2.162902 3.419295 4.653110 0.000000 6 H 1.110217 2.163621 2.985173 3.142952 3.283667 7 C 2.512150 1.401457 2.430528 3.780441 1.089377 8 C 3.809180 2.432661 1.403273 2.518112 3.889611 9 H 3.974815 3.428453 2.166968 1.103422 5.547494 10 C 4.301659 2.802101 2.424932 3.793920 3.407121 11 C 3.797202 2.425782 2.803082 4.287196 2.155391 12 H 4.684800 3.419873 2.163354 2.738849 4.977784 13 H 5.390862 3.891317 3.411511 4.671604 4.304721 14 H 4.667941 3.411527 3.891469 5.375461 2.480702 15 O 1.436142 2.472676 2.940820 2.652149 3.969361 16 S 2.741575 3.013114 2.682471 1.840082 4.918658 17 O 3.476263 3.371821 3.017294 2.655423 4.998407 18 H 2.973558 2.891062 2.155484 1.104914 4.982961 19 H 1.109763 2.181658 3.433725 3.932324 2.436964 6 7 8 9 10 6 H 0.000000 7 C 3.124889 0.000000 8 C 4.265474 2.800289 0.000000 9 H 4.231369 4.589086 2.653348 0.000000 10 C 4.816364 2.421421 1.395831 4.041760 0.000000 11 C 4.358008 1.396255 2.423401 4.832775 1.399552 12 H 5.074747 3.888509 1.088290 2.415917 2.156183 13 H 5.886461 3.407608 2.156271 4.729411 1.089239 14 H 5.211654 2.157081 3.408684 5.901756 2.160237 15 O 2.032023 3.668020 4.300342 3.638457 5.074858 16 S 3.307277 4.299771 3.839396 2.444934 4.908718 17 O 4.323069 4.360603 3.806930 2.956049 4.701707 18 H 2.823982 4.204005 3.212324 1.768339 4.426121 19 H 1.810577 2.668020 4.592981 5.001841 4.834830 11 12 13 14 15 11 C 0.000000 12 H 3.408764 0.000000 13 H 2.160023 2.481615 0.000000 14 H 1.088393 4.305903 2.486969 0.000000 15 O 4.822406 4.968626 6.133366 5.759002 0.000000 16 S 5.098137 4.183850 5.844586 6.125145 1.674215 17 O 4.938975 4.112810 5.521354 5.877636 2.616407 18 H 4.824425 3.426630 5.312440 5.895139 2.843420 19 H 4.050195 5.546762 5.902497 4.737207 2.007724 16 17 18 19 16 S 0.000000 17 O 1.458119 0.000000 18 H 2.433220 3.578414 0.000000 19 H 3.500392 3.997047 4.078675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394820 0.8019928 0.6693872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9547644696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768794995283E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071739 -0.000032822 -0.000352178 2 6 -0.000025523 -0.000107327 -0.000204580 3 6 0.000060068 -0.000104845 -0.000128498 4 6 0.000044549 -0.000197339 -0.000168730 5 1 0.000001903 -0.000016835 -0.000015543 6 1 0.000020617 -0.000023804 -0.000163807 7 6 0.000060290 -0.000104347 -0.000109664 8 6 0.000146241 0.000052921 0.000112843 9 1 0.000006252 -0.000007174 -0.000035062 10 6 0.000207086 0.000096575 0.000278537 11 6 0.000120667 0.000057077 0.000146792 12 1 0.000014236 0.000012311 0.000016257 13 1 0.000006770 0.000033523 0.000043373 14 1 0.000007726 0.000010331 0.000023015 15 8 0.000002876 0.000093429 0.000540318 16 16 -0.000235694 -0.000014434 0.000160100 17 8 -0.000328127 0.000409413 -0.000140153 18 1 0.000010096 -0.000039811 -0.000016909 19 1 -0.000048294 -0.000116841 0.000013889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540318 RMS 0.000147886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 80 Maximum DWI gradient std dev = 0.087567545 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 = 0.26589 NET REACTION COORDINATE UP TO THIS POINT = 10.62640 # 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 -0.358862 1.850358 0.079724 2 6 0 0.731213 0.820519 0.060505 3 6 0 0.530804 -0.445598 0.645249 4 6 0 -0.795389 -0.765374 1.231956 5 1 0 2.118420 2.094441 -1.003198 6 1 0 -0.397228 2.372465 1.058985 7 6 0 1.961391 1.120650 -0.540724 8 6 0 1.562619 -1.396578 0.617779 9 1 0 -0.903797 -1.833248 1.488178 10 6 0 2.784851 -1.086194 0.019563 11 6 0 2.986144 0.172612 -0.558086 12 1 0 1.406556 -2.380865 1.055086 13 1 0 3.581916 -1.828190 -0.003260 14 1 0 3.938606 0.409611 -1.028451 15 8 0 -1.684043 1.334313 -0.118569 16 16 0 -2.069657 -0.290433 -0.006673 17 8 0 -1.769905 -1.034346 -1.224470 18 1 0 -0.977623 -0.200742 2.164283 19 1 0 -0.249925 2.599946 -0.731535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499735 0.000000 3 C 2.526409 1.408950 0.000000 4 C 2.891409 2.493565 1.485015 0.000000 5 H 2.714632 2.163027 3.419021 4.654539 0.000000 6 H 1.110414 2.163072 2.995648 3.167726 3.264718 7 C 2.510181 1.401747 2.430277 3.781444 1.089408 8 C 3.811061 2.432551 1.403481 2.517109 3.888919 9 H 3.981162 3.428409 2.166606 1.103521 5.546845 10 C 4.302312 2.802616 2.425401 3.793539 3.406848 11 C 3.796143 2.426345 2.803371 4.287663 2.155110 12 H 4.687354 3.419669 2.163369 2.736724 4.977113 13 H 5.391506 3.891816 3.411951 4.670775 4.304501 14 H 4.666052 3.412043 3.891756 5.375941 2.480397 15 O 1.435871 2.475786 2.942287 2.649964 3.977322 16 S 2.741764 3.013901 2.685419 1.839437 4.921450 17 O 3.466047 3.368572 3.022539 2.656324 4.995732 18 H 2.989191 2.896373 2.154708 1.105102 4.988615 19 H 1.109906 2.180899 3.432261 3.934235 2.436881 6 7 8 9 10 6 H 0.000000 7 C 3.112748 0.000000 8 C 4.270989 2.799568 0.000000 9 H 4.257798 4.588165 2.651694 0.000000 10 C 4.813351 2.421191 1.395726 4.039931 0.000000 11 C 4.347583 1.396135 2.423105 4.831388 1.399568 12 H 5.084074 3.887809 1.088309 2.413541 2.155964 13 H 5.882810 3.407436 2.156279 4.727159 1.089216 14 H 5.197081 2.157042 3.408475 5.900229 2.160305 15 O 2.029849 3.676011 4.305902 3.636463 5.084186 16 S 3.320192 4.304151 3.847977 2.444195 4.919367 17 O 4.324901 4.362807 3.825025 2.957508 4.721875 18 H 2.860059 4.207249 3.205390 1.768514 4.420413 19 H 1.810914 2.667329 4.591096 5.000789 4.833388 11 12 13 14 15 11 C 0.000000 12 H 3.408470 0.000000 13 H 2.160089 2.481479 0.000000 14 H 1.088392 4.305713 2.487166 0.000000 15 O 4.832532 4.973109 6.143700 5.770368 0.000000 16 S 5.106817 4.193005 5.857046 6.134600 1.673624 17 O 4.951849 4.135142 5.546489 5.891565 2.615518 18 H 4.823083 3.415781 5.304359 5.893673 2.840218 19 H 4.048972 5.544766 5.900998 4.735981 2.008544 16 17 18 19 16 S 0.000000 17 O 1.458179 0.000000 18 H 2.431796 3.578583 0.000000 19 H 3.491582 3.970063 4.093796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9451234 0.7993158 0.6674895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8651750952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769570567055E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084807 -0.000020637 -0.000313522 2 6 -0.000023935 -0.000083225 -0.000167895 3 6 0.000050839 -0.000089459 -0.000106605 4 6 0.000036394 -0.000168623 -0.000142641 5 1 0.000002284 -0.000014176 -0.000011870 6 1 0.000012860 -0.000034492 -0.000170175 7 6 0.000054656 -0.000087735 -0.000083879 8 6 0.000117334 0.000047215 0.000090917 9 1 0.000005177 -0.000003479 -0.000030983 10 6 0.000166489 0.000080852 0.000230565 11 6 0.000096997 0.000052049 0.000126418 12 1 0.000011063 0.000010815 0.000012929 13 1 0.000003186 0.000029192 0.000035553 14 1 0.000005279 0.000009109 0.000020016 15 8 0.000051317 0.000093874 0.000472269 16 16 -0.000192014 -0.000017003 0.000131671 17 8 -0.000271524 0.000353636 -0.000107814 18 1 0.000008680 -0.000035792 -0.000016755 19 1 -0.000050277 -0.000122120 0.000031801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472269 RMS 0.000127413 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.111402774 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 10.89228 # 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 -0.358126 1.847835 0.065332 2 6 0 0.730651 0.816263 0.052874 3 6 0 0.532009 -0.448508 0.640622 4 6 0 -0.793829 -0.772855 1.225766 5 1 0 2.118477 2.090607 -1.009781 6 1 0 -0.383024 2.388486 1.035140 7 6 0 1.962801 1.118062 -0.544166 8 6 0 1.567991 -1.395479 0.621911 9 1 0 -0.900796 -1.842633 1.474976 10 6 0 2.792298 -1.082842 0.029406 11 6 0 2.991431 0.174301 -0.552645 12 1 0 1.413524 -2.378588 1.062476 13 1 0 3.592592 -1.821520 0.014434 14 1 0 3.945321 0.413292 -1.019089 15 8 0 -1.688187 1.334770 -0.103933 16 16 0 -2.073012 -0.290392 -0.003880 17 8 0 -1.778364 -1.023606 -1.229477 18 1 0 -0.974143 -0.214745 2.162602 19 1 0 -0.255962 2.581640 -0.761297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499911 0.000000 3 C 2.529128 1.408741 0.000000 4 C 2.899045 2.494998 1.485073 0.000000 5 H 2.710787 2.163156 3.418744 4.656029 0.000000 6 H 1.110609 2.162639 3.006903 3.193615 3.244679 7 C 2.508138 1.402045 2.430026 3.782491 1.089438 8 C 3.812977 2.432436 1.403696 2.516048 3.888219 9 H 3.987623 3.428370 2.166256 1.103618 5.546206 10 C 4.302944 2.803129 2.425875 3.793109 3.406570 11 C 3.795015 2.426910 2.803664 4.288128 2.154820 12 H 4.689956 3.419456 2.163386 2.734493 4.976435 13 H 5.392117 3.892310 3.412395 4.669873 4.304273 14 H 4.664069 3.412563 3.892048 5.376417 2.480087 15 O 1.435601 2.478753 2.943418 2.647651 3.985290 16 S 2.741832 3.014703 2.688219 1.838779 4.924385 17 O 3.455254 3.365218 3.027512 2.657141 4.993190 18 H 3.005371 2.901767 2.153964 1.105288 4.994292 19 H 1.110055 2.180100 3.430462 3.935779 2.437379 6 7 8 9 10 6 H 0.000000 7 C 3.100175 0.000000 8 C 4.277337 2.798839 0.000000 9 H 4.285313 4.587247 2.650015 0.000000 10 C 4.810851 2.420956 1.395612 4.038056 0.000000 11 C 4.337122 1.396007 2.422803 4.829980 1.399588 12 H 5.094441 3.887102 1.088329 2.411116 2.155739 13 H 5.879755 3.407256 2.156281 4.724846 1.089192 14 H 5.182261 2.156998 3.408259 5.898678 2.160375 15 O 2.027623 3.683813 4.310893 3.634394 5.092874 16 S 3.333469 4.308531 3.856129 2.443472 4.929536 17 O 4.326411 4.364940 3.842397 2.958884 4.741228 18 H 2.897827 4.210535 3.198485 1.768680 4.414770 19 H 1.811254 2.666855 4.588850 4.999091 4.831720 11 12 13 14 15 11 C 0.000000 12 H 3.408174 0.000000 13 H 2.160156 2.481341 0.000000 14 H 1.088390 4.305520 2.487362 0.000000 15 O 4.842195 4.976961 6.153275 5.781266 0.000000 16 S 5.115239 4.201619 5.868880 6.143790 1.673097 17 O 4.964275 4.156581 5.570560 5.905040 2.614750 18 H 4.821794 3.404915 5.296359 5.892258 2.836905 19 H 4.047761 5.542309 5.899232 4.734867 2.009498 16 17 18 19 16 S 0.000000 17 O 1.458255 0.000000 18 H 2.430407 3.578718 0.000000 19 H 3.481942 3.941407 4.109104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506986 0.7967772 0.6656704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7813536336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770232291425E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097682 -0.000008980 -0.000278570 2 6 -0.000023336 -0.000061256 -0.000137247 3 6 0.000042385 -0.000075957 -0.000088039 4 6 0.000029536 -0.000143229 -0.000119692 5 1 0.000002466 -0.000011790 -0.000008882 6 1 0.000005311 -0.000046517 -0.000178261 7 6 0.000048598 -0.000073360 -0.000062682 8 6 0.000093186 0.000041683 0.000072396 9 1 0.000004234 -0.000000381 -0.000027269 10 6 0.000132516 0.000066818 0.000189903 11 6 0.000077223 0.000047238 0.000108532 12 1 0.000008467 0.000009352 0.000010166 13 1 0.000000589 0.000025094 0.000028966 14 1 0.000003225 0.000007985 0.000017436 15 8 0.000095009 0.000096848 0.000412333 16 16 -0.000155153 -0.000019120 0.000107419 17 8 -0.000221566 0.000306330 -0.000081067 18 1 0.000007482 -0.000032037 -0.000016510 19 1 -0.000052490 -0.000128719 0.000051068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412333 RMS 0.000110900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 114 Maximum DWI gradient std dev = 0.142176091 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.15816 # 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 -0.357592 1.845192 0.050246 2 6 0 0.730095 0.812129 0.045490 3 6 0 0.533119 -0.451319 0.636123 4 6 0 -0.792349 -0.780307 1.219680 5 1 0 2.118765 2.087056 -1.015630 6 1 0 -0.369049 2.405393 1.009370 7 6 0 1.964276 1.115651 -0.547182 8 6 0 1.573049 -1.394411 0.625818 9 1 0 -0.897849 -1.851949 1.461825 10 6 0 2.799333 -1.079594 0.038869 11 6 0 2.996546 0.176037 -0.547145 12 1 0 1.420031 -2.376406 1.069415 13 1 0 3.602604 -1.815111 0.031301 14 1 0 3.951847 0.417010 -1.009660 15 8 0 -1.691989 1.335136 -0.088998 16 16 0 -2.076240 -0.290403 -0.001077 17 8 0 -1.786374 -1.012795 -1.234326 18 1 0 -0.970800 -0.228796 2.160987 19 1 0 -0.262684 2.561880 -0.792316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500102 0.000000 3 C 2.531913 1.408527 0.000000 4 C 2.906861 2.496480 1.485139 0.000000 5 H 2.706830 2.163289 3.418466 4.657571 0.000000 6 H 1.110799 2.162331 3.018944 3.220574 3.223536 7 C 2.506037 1.402351 2.429777 3.783575 1.089467 8 C 3.814929 2.432317 1.403917 2.514936 3.887514 9 H 3.994157 3.428340 2.165921 1.103712 5.545584 10 C 4.303566 2.803641 2.426349 3.792634 3.406290 11 C 3.793836 2.427474 2.803956 4.288588 2.154524 12 H 4.692605 3.419238 2.163403 2.732167 4.975755 13 H 5.392711 3.892801 3.412840 4.668906 4.304039 14 H 4.662013 3.413085 3.892339 5.376888 2.479774 15 O 1.435326 2.481554 2.944202 2.645201 3.993228 16 S 2.741743 3.015503 2.690850 1.838105 4.927443 17 O 3.443783 3.361680 3.032142 2.657872 4.990693 18 H 3.022033 2.907215 2.153253 1.105472 4.999948 19 H 1.110207 2.179256 3.428281 3.936863 2.438570 6 7 8 9 10 6 H 0.000000 7 C 3.087182 0.000000 8 C 4.284549 2.798106 0.000000 9 H 4.313850 4.586340 2.648317 0.000000 10 C 4.808914 2.420718 1.395490 4.036148 0.000000 11 C 4.326661 1.395871 2.422497 4.828560 1.399612 12 H 5.105880 3.886393 1.088351 2.408653 2.155509 13 H 5.877355 3.407070 2.156278 4.722481 1.089168 14 H 5.167232 2.156948 3.408037 5.897115 2.160445 15 O 2.025347 3.691392 4.315304 3.632247 5.100906 16 S 3.347062 4.312886 3.863824 2.442768 4.939193 17 O 4.327469 4.366901 3.858949 2.960217 4.759642 18 H 2.937223 4.213833 3.191641 1.768834 4.409212 19 H 1.811595 2.666650 4.586203 4.996646 4.829819 11 12 13 14 15 11 C 0.000000 12 H 3.407877 0.000000 13 H 2.160226 2.481200 0.000000 14 H 1.088388 4.305324 2.487556 0.000000 15 O 4.851367 4.980174 6.162080 5.791671 0.000000 16 S 5.123369 4.209664 5.880055 6.152683 1.672650 17 O 4.976129 4.177043 5.593443 5.917939 2.614090 18 H 4.820550 3.394088 5.288477 5.890885 2.833448 19 H 4.046596 5.539336 5.897190 4.733918 2.010589 16 17 18 19 16 S 0.000000 17 O 1.458347 0.000000 18 H 2.429056 3.578822 0.000000 19 H 3.471392 3.910921 4.124476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9562007 0.7943882 0.6639416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7041748687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000397 -0.000211 -0.000474 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770798474434E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109691 0.000001760 -0.000247546 2 6 -0.000023662 -0.000041775 -0.000112432 3 6 0.000034976 -0.000064441 -0.000072773 4 6 0.000023988 -0.000121857 -0.000100385 5 1 0.000002456 -0.000009744 -0.000006566 6 1 -0.000001994 -0.000059649 -0.000187410 7 6 0.000042521 -0.000061362 -0.000046085 8 6 0.000074056 0.000036648 0.000057651 9 1 0.000003435 0.000002088 -0.000024017 10 6 0.000105178 0.000054964 0.000156817 11 6 0.000061222 0.000042933 0.000093140 12 1 0.000006454 0.000008030 0.000007990 13 1 -0.000001114 0.000021403 0.000023626 14 1 0.000001575 0.000006979 0.000015238 15 8 0.000133923 0.000101715 0.000360195 16 16 -0.000125285 -0.000020383 0.000087370 17 8 -0.000179862 0.000267445 -0.000059849 18 1 0.000006512 -0.000028705 -0.000016229 19 1 -0.000054687 -0.000136049 0.000071266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360195 RMS 0.000098502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179605159 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.42403 # 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 -0.357290 1.842392 0.034508 2 6 0 0.729536 0.808119 0.038364 3 6 0 0.534132 -0.454033 0.631767 4 6 0 -0.790953 -0.787710 1.213721 5 1 0 2.119244 2.083793 -1.020770 6 1 0 -0.355390 2.423054 0.981665 7 6 0 1.965790 1.113418 -0.549786 8 6 0 1.577796 -1.393377 0.629510 9 1 0 -0.894965 -1.861168 1.448776 10 6 0 2.805957 -1.076459 0.047943 11 6 0 3.001469 0.177810 -0.541610 12 1 0 1.426096 -2.374325 1.075923 13 1 0 3.611966 -1.808977 0.047332 14 1 0 3.958158 0.420754 -1.000206 15 8 0 -1.695424 1.335420 -0.073803 16 16 0 -2.079338 -0.290464 0.001733 17 8 0 -1.793898 -1.001896 -1.239026 18 1 0 -0.967596 -0.242847 2.159445 19 1 0 -0.270130 2.540614 -0.824439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500309 0.000000 3 C 2.534743 1.408310 0.000000 4 C 2.914797 2.498003 1.485214 0.000000 5 H 2.702796 2.163423 3.418190 4.659155 0.000000 6 H 1.110981 2.162151 3.031718 3.248473 3.201352 7 C 2.503898 1.402659 2.429531 3.784690 1.089496 8 C 3.816908 2.432197 1.404140 2.513784 3.886811 9 H 4.000700 3.428317 2.165605 1.103803 5.544982 10 C 4.304185 2.804149 2.426820 3.792121 3.406012 11 C 3.792626 2.428032 2.804246 4.289042 2.154226 12 H 4.695286 3.419016 2.163422 2.729769 4.975077 13 H 5.393297 3.893286 3.413283 4.667885 4.303803 14 H 4.659912 3.413602 3.892627 5.377352 2.479461 15 O 1.435045 2.484162 2.944638 2.642625 4.001063 16 S 2.741458 3.016289 2.693310 1.837418 4.930588 17 O 3.431574 3.357916 3.036403 2.658523 4.988165 18 H 3.039087 2.912691 2.152576 1.105654 5.005556 19 H 1.110360 2.178371 3.425680 3.937397 2.440561 6 7 8 9 10 6 H 0.000000 7 C 3.073820 0.000000 8 C 4.292596 2.797374 0.000000 9 H 4.343258 4.585448 2.646615 0.000000 10 C 4.807551 2.420480 1.395363 4.034219 0.000000 11 C 4.316248 1.395729 2.422188 4.827138 1.399639 12 H 5.118342 3.885686 1.088373 2.406173 2.155277 13 H 5.875626 3.406881 2.156270 4.720084 1.089143 14 H 5.152060 2.156894 3.407810 5.895547 2.160516 15 O 2.023030 3.698694 4.319139 3.630035 5.108270 16 S 3.360869 4.317189 3.871066 2.442086 4.948337 17 O 4.327939 4.368622 3.874662 2.961538 4.777082 18 H 2.978085 4.217125 3.184877 1.768979 4.403754 19 H 1.811933 2.666770 4.583131 4.993356 4.827689 11 12 13 14 15 11 C 0.000000 12 H 3.407581 0.000000 13 H 2.160297 2.481058 0.000000 14 H 1.088386 4.305127 2.487747 0.000000 15 O 4.860012 4.982767 6.170114 5.801537 0.000000 16 S 5.131190 4.217159 5.890578 6.161256 1.672302 17 O 4.987348 4.196536 5.615110 5.930187 2.613520 18 H 4.819349 3.383338 5.280736 5.889551 2.829851 19 H 4.045516 5.535809 5.894879 4.733193 2.011818 16 17 18 19 16 S 0.000000 17 O 1.458457 0.000000 18 H 2.427747 3.578901 0.000000 19 H 3.459883 3.878547 4.139767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9616270 0.7921513 0.6623101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6341390302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000371 -0.000219 -0.000510 Rot= 1.000000 0.000275 0.000064 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771287466995E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120178 0.000011215 -0.000221072 2 6 -0.000024543 -0.000025000 -0.000093302 3 6 0.000028827 -0.000055153 -0.000060682 4 6 0.000019680 -0.000104817 -0.000085023 5 1 0.000002310 -0.000008071 -0.000004841 6 1 -0.000008961 -0.000073372 -0.000196652 7 6 0.000036714 -0.000051626 -0.000033593 8 6 0.000059549 0.000032393 0.000046578 9 1 0.000002795 0.000003966 -0.000021362 10 6 0.000084292 0.000045665 0.000131022 11 6 0.000048898 0.000039177 0.000080476 12 1 0.000004980 0.000006913 0.000006368 13 1 -0.000002086 0.000018267 0.000019484 14 1 0.000000342 0.000006124 0.000013419 15 8 0.000167670 0.000107544 0.000315636 16 16 -0.000102170 -0.000020847 0.000071476 17 8 -0.000147295 0.000236809 -0.000043503 18 1 0.000005756 -0.000025917 -0.000015964 19 1 -0.000056581 -0.000143269 0.000091536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315636 RMS 0.000090027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221552329 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26587 NET REACTION COORDINATE UP TO THIS POINT = 11.68990 # 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 -0.357239 1.839389 0.018196 2 6 0 0.728976 0.804228 0.031500 3 6 0 0.535058 -0.456659 0.627558 4 6 0 -0.789637 -0.795058 1.207886 5 1 0 2.119868 2.080811 -1.025252 6 1 0 -0.342140 2.441262 0.952101 7 6 0 1.967323 1.111362 -0.552008 8 6 0 1.582263 -1.392377 0.633013 9 1 0 -0.892151 -1.870283 1.435830 10 6 0 2.812200 -1.073427 0.056648 11 6 0 3.006198 0.179622 -0.536062 12 1 0 1.431768 -2.372340 1.082046 13 1 0 3.620733 -1.803098 0.062570 14 1 0 3.964242 0.424522 -0.990769 15 8 0 -1.698460 1.335633 -0.058419 16 16 0 -2.082315 -0.290562 0.004552 17 8 0 -1.800969 -0.990899 -1.243583 18 1 0 -0.964521 -0.256887 2.157970 19 1 0 -0.278302 2.517851 -0.857415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500533 0.000000 3 C 2.537588 1.408093 0.000000 4 C 2.922780 2.499558 1.485298 0.000000 5 H 2.698727 2.163555 3.417918 4.660767 0.000000 6 H 1.111152 2.162100 3.045120 3.277110 3.178260 7 C 2.501748 1.402967 2.429290 3.785828 1.089523 8 C 3.818898 2.432076 1.404364 2.512604 3.886116 9 H 4.007179 3.428295 2.165308 1.103891 5.544396 10 C 4.304802 2.804647 2.427286 3.791579 3.405738 11 C 3.791404 2.428580 2.804532 4.289490 2.153929 12 H 4.697977 3.418794 2.163442 2.727323 4.974409 13 H 5.393880 3.893760 3.413722 4.666824 4.303568 14 H 4.657795 3.414111 3.892912 5.377808 2.479153 15 O 1.434752 2.486548 2.944737 2.639950 4.008701 16 S 2.740942 3.017060 2.695619 1.836722 4.933786 17 O 3.418621 3.353944 3.040329 2.659107 4.985582 18 H 3.056435 2.918180 2.151931 1.105836 5.011106 19 H 1.110511 2.177448 3.422632 3.937296 2.443439 6 7 8 9 10 6 H 0.000000 7 C 3.060163 0.000000 8 C 4.301388 2.796651 0.000000 9 H 4.373319 4.584572 2.644926 0.000000 10 C 4.806739 2.420245 1.395232 4.032288 0.000000 11 C 4.305929 1.395585 2.421881 4.825722 1.399668 12 H 5.131706 3.884989 1.088397 2.403711 2.155043 13 H 5.874540 3.406691 2.156259 4.717677 1.089118 14 H 5.136819 2.156837 3.407581 5.893985 2.160586 15 O 2.020685 3.705657 4.322414 3.627783 5.114965 16 S 3.374747 4.321426 3.877898 2.441426 4.957002 17 O 4.327694 4.370103 3.889609 2.962856 4.793614 18 H 3.020179 4.220402 3.178198 1.769116 4.398399 19 H 1.812261 2.667268 4.579625 4.989138 4.825349 11 12 13 14 15 11 C 0.000000 12 H 3.407289 0.000000 13 H 2.160368 2.480914 0.000000 14 H 1.088385 4.304930 2.487933 0.000000 15 O 4.868092 4.984783 6.177384 5.810817 0.000000 16 S 5.138706 4.224166 5.900498 6.169510 1.672071 17 O 4.997955 4.215154 5.635650 5.941799 2.613020 18 H 4.818191 3.372678 5.273141 5.888257 2.826158 19 H 4.044568 5.531711 5.892321 4.732757 2.013177 16 17 18 19 16 S 0.000000 17 O 1.458584 0.000000 18 H 2.426480 3.578964 0.000000 19 H 3.447409 3.844342 4.154830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669833 0.7900586 0.6607751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5712141615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771716980033E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128583 0.000018995 -0.000199845 2 6 -0.000025685 -0.000011145 -0.000079425 3 6 0.000023968 -0.000048038 -0.000051635 4 6 0.000016494 -0.000092119 -0.000073578 5 1 0.000002096 -0.000006757 -0.000003595 6 1 -0.000015443 -0.000086966 -0.000204973 7 6 0.000031667 -0.000043963 -0.000024467 8 6 0.000049170 0.000028997 0.000038656 9 1 0.000002318 0.000005362 -0.000019359 10 6 0.000069159 0.000038855 0.000111932 11 6 0.000039993 0.000036241 0.000070740 12 1 0.000003964 0.000006023 0.000005212 13 1 -0.000002522 0.000015754 0.000016427 14 1 -0.000000500 0.000005451 0.000012000 15 8 0.000195719 0.000113337 0.000278437 16 16 -0.000085275 -0.000020621 0.000059735 17 8 -0.000123835 0.000213876 -0.000031259 18 1 0.000005209 -0.000023759 -0.000015806 19 1 -0.000057916 -0.000149525 0.000110805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278437 RMS 0.000084870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.264043461 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 11.95578 # 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 -0.357441 1.836141 0.001410 2 6 0 0.728423 0.800447 0.024887 3 6 0 0.535916 -0.459215 0.623482 4 6 0 -0.788391 -0.802362 1.202150 5 1 0 2.120598 2.078101 -1.029138 6 1 0 -0.329386 2.459759 0.920824 7 6 0 1.968863 1.109481 -0.553881 8 6 0 1.586495 -1.391405 0.636354 9 1 0 -0.889410 -1.879308 1.422938 10 6 0 2.818115 -1.070471 0.065024 11 6 0 3.010749 0.181484 -0.530508 12 1 0 1.437120 -2.370442 1.087833 13 1 0 3.628989 -1.797425 0.077104 14 1 0 3.970109 0.428331 -0.981363 15 8 0 -1.701057 1.335786 -0.042949 16 16 0 -2.085191 -0.290680 0.007385 17 8 0 -1.807693 -0.979811 -1.247995 18 1 0 -0.961553 -0.270942 2.156549 19 1 0 -0.287171 2.493655 -0.890945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500771 0.000000 3 C 2.540417 1.407879 0.000000 4 C 2.930732 2.501133 1.485393 0.000000 5 H 2.694671 2.163682 3.417652 4.662395 0.000000 6 H 1.111309 2.162171 3.059015 3.306247 3.154431 7 C 2.499614 1.403269 2.429059 3.786982 1.089549 8 C 3.820877 2.431953 1.404586 2.511410 3.885435 9 H 4.013513 3.428267 2.165027 1.103976 5.543817 10 C 4.305415 2.805130 2.427744 3.791018 3.405470 11 C 3.790188 2.429113 2.804815 4.289932 2.153639 12 H 4.700649 3.418572 2.163464 2.724856 4.973755 13 H 5.394456 3.894220 3.414152 4.665739 4.303339 14 H 4.655691 3.414606 3.893193 5.378258 2.478854 15 O 1.434443 2.488687 2.944522 2.637216 4.016048 16 S 2.740169 3.017829 2.697811 1.836021 4.937020 17 O 3.404971 3.349840 3.044002 2.659638 4.982990 18 H 3.073983 2.923675 2.151314 1.106016 5.016598 19 H 1.110657 2.176496 3.419123 3.936495 2.447270 6 7 8 9 10 6 H 0.000000 7 C 3.046301 0.000000 8 C 4.310800 2.795943 0.000000 9 H 4.403776 4.583709 2.643268 0.000000 10 C 4.806421 2.420013 1.395100 4.030370 0.000000 11 C 4.295742 1.395440 2.421579 4.824318 1.399699 12 H 5.145802 3.884307 1.088420 2.401301 2.154811 13 H 5.874029 3.406504 2.156245 4.715284 1.089094 14 H 5.121589 2.156779 3.407355 5.892434 2.160654 15 O 2.018330 3.712220 4.325162 3.625524 5.121001 16 S 3.388531 4.325601 3.884390 2.440783 4.965261 17 O 4.326640 4.371419 3.903933 2.964156 4.809401 18 H 3.063230 4.223663 3.171589 1.769246 4.393132 19 H 1.812577 2.668190 4.575692 4.983929 4.822828 11 12 13 14 15 11 C 0.000000 12 H 3.407001 0.000000 13 H 2.160438 2.480768 0.000000 14 H 1.088383 4.304734 2.488113 0.000000 15 O 4.875576 4.986276 6.183916 5.819469 0.000000 16 S 5.145957 4.230775 5.909907 6.177481 1.671970 17 O 5.008071 4.233055 5.655253 5.952895 2.612565 18 H 4.817068 3.362095 5.265673 5.886999 2.822452 19 H 4.043801 5.527040 5.889550 4.732670 2.014654 16 17 18 19 16 S 0.000000 17 O 1.458728 0.000000 18 H 2.425255 3.579018 0.000000 19 H 3.434006 3.808469 4.169533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722861 0.7880917 0.6593262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5148128039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\ENDO IRC.chk" B after Tr= 0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772103432429E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134642 0.000024794 -0.000184383 2 6 -0.000026792 -0.000000211 -0.000070224 3 6 0.000020327 -0.000042943 -0.000045349 4 6 0.000014254 -0.000083468 -0.000065747 5 1 0.000001876 -0.000005749 -0.000002704 6 1 -0.000021301 -0.000099733 -0.000211613 7 6 0.000027673 -0.000038070 -0.000017832 8 6 0.000042237 0.000026433 0.000033197 9 1 0.000001994 0.000006410 -0.000017999 10 6 0.000058845 0.000034269 0.000098669 11 6 0.000034113 0.000034295 0.000063978 12 1 0.000003313 0.000005338 0.000004416 13 1 -0.000002603 0.000013851 0.000014296 14 1 -0.000001019 0.000004975 0.000011000 15 8 0.000217849 0.000118277 0.000248311 16 16 -0.000073793 -0.000019872 0.000052061 17 8 -0.000108658 0.000197866 -0.000022344 18 1 0.000004862 -0.000022262 -0.000015837 19 1 -0.000058535 -0.000154198 0.000128106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248311 RMS 0.000082166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 27 Maximum DWI gradient std dev = 0.302397079 at pt 359 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 = 0.26588 NET REACTION COORDINATE UP TO THIS POINT = 12.22166 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001392 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.22166 2 -0.07176 -11.95578 3 -0.07172 -11.68990 4 -0.07167 -11.42403 5 -0.07162 -11.15816 6 -0.07155 -10.89228 7 -0.07147 -10.62640 8 -0.07138 -10.36052 9 -0.07128 -10.09463 10 -0.07115 -9.82873 11 -0.07101 -9.56284 12 -0.07085 -9.29695 13 -0.07067 -9.03106 14 -0.07047 -8.76518 15 -0.07025 -8.49930 16 -0.07000 -8.23343 17 -0.06972 -7.96758 18 -0.06941 -7.70174 19 -0.06908 -7.43591 20 -0.06871 -7.17011 21 -0.06830 -6.90433 22 -0.06784 -6.63858 23 -0.06734 -6.37285 24 -0.06677 -6.10714 25 -0.06614 -5.84144 26 -0.06544 -5.57576 27 -0.06463 -5.31015 28 -0.06372 -5.04470 29 -0.06264 -4.77962 30 -0.06134 -4.51494 31 -0.05966 -4.25029 32 -0.05745 -3.98582 33 -0.05450 -3.72116 34 -0.05061 -3.45585 35 -0.04580 -3.19017 36 -0.04025 -2.92436 37 -0.03423 -2.65850 38 -0.02803 -2.39263 39 -0.02195 -2.12675 40 -0.01630 -1.86087 41 -0.01133 -1.59499 42 -0.00726 -1.32912 43 -0.00419 -1.06326 44 -0.00209 -0.79741 45 -0.00081 -0.53159 46 -0.00018 -0.26582 47 0.00000 0.00000 48 -0.00012 0.26581 49 -0.00044 0.53163 50 -0.00086 0.79747 51 -0.00134 1.06333 52 -0.00184 1.32919 53 -0.00234 1.59506 54 -0.00282 1.86092 55 -0.00326 2.12679 56 -0.00368 2.39266 57 -0.00407 2.65853 58 -0.00442 2.92440 59 -0.00473 3.19026 60 -0.00502 3.45613 61 -0.00529 3.72200 62 -0.00552 3.98787 63 -0.00574 4.25374 64 -0.00593 4.51961 65 -0.00611 4.78547 66 -0.00627 5.05134 67 -0.00642 5.31721 68 -0.00655 5.58308 69 -0.00667 5.84895 70 -0.00678 6.11481 71 -0.00688 6.38068 72 -0.00698 6.64654 73 -0.00706 6.91240 74 -0.00714 7.17825 75 -0.00721 7.44409 76 -0.00727 7.70992 77 -0.00733 7.97574 78 -0.00739 8.24154 79 -0.00744 8.50732 80 -0.00748 8.77309 81 -0.00753 9.03885 82 -0.00757 9.30461 83 -0.00761 9.57038 84 -0.00765 9.83615 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357441 1.836141 0.001410 2 6 0 0.728423 0.800447 0.024887 3 6 0 0.535916 -0.459215 0.623482 4 6 0 -0.788391 -0.802362 1.202150 5 1 0 2.120598 2.078101 -1.029138 6 1 0 -0.329386 2.459759 0.920824 7 6 0 1.968863 1.109481 -0.553881 8 6 0 1.586495 -1.391405 0.636354 9 1 0 -0.889410 -1.879308 1.422938 10 6 0 2.818115 -1.070471 0.065024 11 6 0 3.010749 0.181484 -0.530508 12 1 0 1.437120 -2.370442 1.087833 13 1 0 3.628989 -1.797425 0.077104 14 1 0 3.970109 0.428331 -0.981363 15 8 0 -1.701057 1.335786 -0.042949 16 16 0 -2.085191 -0.290680 0.007385 17 8 0 -1.807693 -0.979811 -1.247995 18 1 0 -0.961553 -0.270942 2.156549 19 1 0 -0.287171 2.493655 -0.890945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500771 0.000000 3 C 2.540417 1.407879 0.000000 4 C 2.930732 2.501133 1.485393 0.000000 5 H 2.694671 2.163682 3.417652 4.662395 0.000000 6 H 1.111309 2.162171 3.059015 3.306247 3.154431 7 C 2.499614 1.403269 2.429059 3.786982 1.089549 8 C 3.820877 2.431953 1.404586 2.511410 3.885435 9 H 4.013513 3.428267 2.165027 1.103976 5.543817 10 C 4.305415 2.805130 2.427744 3.791018 3.405470 11 C 3.790188 2.429113 2.804815 4.289932 2.153639 12 H 4.700649 3.418572 2.163464 2.724856 4.973755 13 H 5.394456 3.894220 3.414152 4.665739 4.303339 14 H 4.655691 3.414606 3.893193 5.378258 2.478854 15 O 1.434443 2.488687 2.944522 2.637216 4.016048 16 S 2.740169 3.017829 2.697811 1.836021 4.937020 17 O 3.404971 3.349840 3.044002 2.659638 4.982990 18 H 3.073983 2.923675 2.151314 1.106016 5.016598 19 H 1.110657 2.176496 3.419123 3.936495 2.447270 6 7 8 9 10 6 H 0.000000 7 C 3.046301 0.000000 8 C 4.310800 2.795943 0.000000 9 H 4.403776 4.583709 2.643268 0.000000 10 C 4.806421 2.420013 1.395100 4.030370 0.000000 11 C 4.295742 1.395440 2.421579 4.824318 1.399699 12 H 5.145802 3.884307 1.088420 2.401301 2.154811 13 H 5.874029 3.406504 2.156245 4.715284 1.089094 14 H 5.121589 2.156779 3.407355 5.892434 2.160654 15 O 2.018330 3.712220 4.325162 3.625524 5.121001 16 S 3.388531 4.325601 3.884390 2.440783 4.965261 17 O 4.326640 4.371419 3.903933 2.964156 4.809401 18 H 3.063230 4.223663 3.171589 1.769246 4.393132 19 H 1.812577 2.668190 4.575692 4.983929 4.822828 11 12 13 14 15 11 C 0.000000 12 H 3.407001 0.000000 13 H 2.160438 2.480768 0.000000 14 H 1.088383 4.304734 2.488113 0.000000 15 O 4.875576 4.986276 6.183916 5.819469 0.000000 16 S 5.145957 4.230775 5.909907 6.177481 1.671970 17 O 5.008071 4.233055 5.655253 5.952895 2.612565 18 H 4.817068 3.362095 5.265673 5.886999 2.822452 19 H 4.043801 5.527040 5.889550 4.732670 2.014654 16 17 18 19 16 S 0.000000 17 O 1.458728 0.000000 18 H 2.425255 3.579018 0.000000 19 H 3.434006 3.808469 4.169533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722861 0.7880917 0.6593262 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06660 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60550 -0.57989 -0.56728 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52638 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32351 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11515 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.010975 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111294 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.609076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852885 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860718 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125239 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.810780 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111171 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.164428 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846209 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850092 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585869 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.777240 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675173 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807108 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853562 Mulliken charges: 1 1 C -0.010975 2 C -0.111294 3 C 0.100502 4 C -0.609076 5 H 0.147115 6 H 0.139282 7 C -0.125239 8 C -0.194255 9 H 0.189220 10 C -0.111171 11 C -0.164428 12 H 0.153791 13 H 0.145570 14 H 0.149908 15 O -0.585869 16 S 1.222760 17 O -0.675173 18 H 0.192892 19 H 0.146438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274745 2 C -0.111294 3 C 0.100502 4 C -0.226963 7 C 0.021877 8 C -0.040463 10 C 0.034399 11 C -0.014520 15 O -0.585869 16 S 1.222760 17 O -0.675173 APT charges: 1 1 C -0.010975 2 C -0.111294 3 C 0.100502 4 C -0.609076 5 H 0.147115 6 H 0.139282 7 C -0.125239 8 C -0.194255 9 H 0.189220 10 C -0.111171 11 C -0.164428 12 H 0.153791 13 H 0.145570 14 H 0.149908 15 O -0.585869 16 S 1.222760 17 O -0.675173 18 H 0.192892 19 H 0.146438 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.274745 2 C -0.111294 3 C 0.100502 4 C -0.226963 7 C 0.021877 8 C -0.040463 10 C 0.034399 11 C -0.014520 15 O -0.585869 16 S 1.222760 17 O -0.675173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7461 Y= 0.9005 Z= 3.7632 Tot= 3.9407 N-N= 3.445148128039D+02 E-N=-6.173516655177D+02 KE=-3.445373726912D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.267 -2.017 97.420 -11.220 -8.923 52.364 This type of calculation cannot be archived. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 3 minutes 54.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:34:27 2017.