Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13876. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections _IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=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=1000,44=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=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5674 0.70533 0. C 0.51628 0.0157 -0.50537 C -0.62922 0.69921 -1.0923 C -0.62918 2.15924 -1.09246 C 0.51633 2.84288 -0.50571 C 1.5674 2.15333 -0.0001 H 2.43407 0.19755 0.42204 H 0.49852 -1.07405 -0.50538 H 0.4986 3.93263 -0.50601 H 2.43409 2.66118 0.42182 C -1.77005 2.84255 -1.43826 H -2.46238 2.52111 -2.21058 H -1.88684 3.89484 -1.20577 S -3.00179 1.32893 -0.1729 O -4.31669 1.32833 -0.72383 O -2.61203 1.32942 1.19661 C -1.77038 0.0158 -1.43754 H -2.4628 0.33657 -2.21008 H -1.88714 -1.03633 -1.20418 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567398 0.705329 0.000000 2 6 0 0.516281 0.015699 -0.505372 3 6 0 -0.629221 0.699209 -1.092299 4 6 0 -0.629176 2.159243 -1.092464 5 6 0 0.516327 2.842876 -0.505708 6 6 0 1.567400 2.153331 -0.000099 7 1 0 2.434073 0.197547 0.422035 8 1 0 0.498519 -1.074052 -0.505377 9 1 0 0.498598 3.932625 -0.506010 10 1 0 2.434086 2.661183 0.421821 11 6 0 -1.770047 2.842547 -1.438260 12 1 0 -2.462377 2.521113 -2.210579 13 1 0 -1.886845 3.894839 -1.205774 14 16 0 -3.001792 1.328931 -0.172900 15 8 0 -4.316688 1.328330 -0.723834 16 8 0 -2.612028 1.329423 1.196605 17 6 0 -1.770380 0.015799 -1.437537 18 1 0 -2.462797 0.336573 -2.210080 19 1 0 -1.887143 -1.036330 -1.204177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354931 0.000000 3 C 2.453220 1.457341 0.000000 4 C 2.851715 2.500306 1.460034 0.000000 5 C 2.435077 2.827177 2.500335 1.457331 0.000000 6 C 1.448002 2.435082 2.851757 2.453211 1.354942 7 H 1.089533 2.138008 3.453787 3.940235 3.396501 8 H 2.136377 1.089896 2.181910 3.474272 3.916968 9 H 3.437124 3.916966 3.474290 2.181900 1.089893 10 H 2.180469 3.396505 3.940273 3.453777 2.138018 11 C 4.216021 3.753484 2.452564 1.374069 2.469243 12 H 4.941945 4.249380 2.816087 2.177558 3.447143 13 H 4.853726 4.616633 3.436065 2.146361 2.715134 14 S 4.614788 3.769874 2.621247 2.676625 3.844470 15 O 5.961085 5.012815 3.758853 3.797901 5.069464 16 O 4.391920 3.795907 3.093182 3.140086 3.869756 17 C 3.699017 2.469362 1.374221 2.452708 3.753625 18 H 4.611172 3.447303 2.177829 2.816622 4.249896 19 H 4.051823 2.715058 2.146388 3.436080 4.616575 6 7 8 9 10 6 C 0.000000 7 H 2.180461 0.000000 8 H 3.437123 2.494680 0.000000 9 H 2.136392 4.307916 5.006677 0.000000 10 H 1.089530 2.463636 4.307911 2.494704 0.000000 11 C 3.698902 5.303899 4.621300 2.684047 4.600818 12 H 4.610921 6.025350 4.959822 3.696660 5.560980 13 H 4.051951 5.915240 5.556113 2.486249 4.779270 14 S 4.646182 5.584139 4.258761 4.375262 5.628264 15 O 5.985559 6.940062 5.385664 5.478757 6.975813 16 O 4.424765 5.229172 4.283566 4.399040 5.276091 17 C 4.216165 4.600920 2.684139 4.621421 5.304036 18 H 4.942379 5.561177 3.696656 4.960373 6.025793 19 H 4.853618 4.779113 2.486187 5.556052 5.915107 11 12 13 14 15 11 C 0.000000 12 H 1.085872 0.000000 13 H 1.083979 1.796662 0.000000 14 S 2.325804 2.421653 2.982251 0.000000 15 O 3.047727 2.659250 3.566984 1.425651 0.000000 16 O 3.152934 3.612675 3.588687 1.423889 2.567869 17 C 2.826748 2.711651 3.887702 2.200000 2.952252 18 H 2.712105 2.184540 3.741872 2.329247 2.574766 19 H 3.887698 3.741542 4.931169 2.810771 3.424184 16 17 18 19 16 O 0.000000 17 C 3.061484 0.000000 18 H 3.551552 1.085891 0.000000 19 H 3.447608 1.084005 1.796686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559285 0.7317152 0.6751213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3561318786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485342595778E-02 A.U. after 22 cycles NFock= 21 Conv=0.52D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.55D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.71D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.26D-04 Max=1.15D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.30D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.08D-05 Max=1.18D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.69D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.81D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.40D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.38D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.02D-09 Max=1.94D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18293 -1.11034 -1.09310 -1.03527 -0.99781 Alpha occ. eigenvalues -- -0.91183 -0.86189 -0.78222 -0.73936 -0.73110 Alpha occ. eigenvalues -- -0.64113 -0.62238 -0.60171 -0.56044 -0.55517 Alpha occ. eigenvalues -- -0.54330 -0.53588 -0.53253 -0.52509 -0.51248 Alpha occ. eigenvalues -- -0.47976 -0.46659 -0.44350 -0.43861 -0.43426 Alpha occ. eigenvalues -- -0.41845 -0.39792 -0.33563 -0.32339 Alpha virt. eigenvalues -- -0.05465 -0.01426 0.01572 0.03098 0.05204 Alpha virt. eigenvalues -- 0.08369 0.10368 0.13117 0.13448 0.15036 Alpha virt. eigenvalues -- 0.16145 0.16874 0.17386 0.18414 0.19333 Alpha virt. eigenvalues -- 0.19828 0.19983 0.20394 0.20662 0.21415 Alpha virt. eigenvalues -- 0.21628 0.21680 0.22067 0.28787 0.28864 Alpha virt. eigenvalues -- 0.29750 0.30014 0.33324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.980379 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.945909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174654 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121807 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846955 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844861 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850816 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.438700 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823736 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.828836 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.546183 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.708260 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.670935 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.423940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821129 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828792 Mulliken charges: 1 1 C -0.134970 2 C -0.159323 3 C 0.019621 4 C 0.054091 5 C -0.174654 6 C -0.121807 7 H 0.150185 8 H 0.153045 9 H 0.155139 10 H 0.149184 11 C -0.438700 12 H 0.176264 13 H 0.171164 14 S 1.453817 15 O -0.708260 16 O -0.670935 17 C -0.423940 18 H 0.178871 19 H 0.171208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015215 2 C -0.006278 3 C 0.019621 4 C 0.054091 5 C -0.019515 6 C 0.027377 11 C -0.091272 14 S 1.453817 15 O -0.708260 16 O -0.670935 17 C -0.073861 APT charges: 1 1 C -0.134970 2 C -0.159323 3 C 0.019621 4 C 0.054091 5 C -0.174654 6 C -0.121807 7 H 0.150185 8 H 0.153045 9 H 0.155139 10 H 0.149184 11 C -0.438700 12 H 0.176264 13 H 0.171164 14 S 1.453817 15 O -0.708260 16 O -0.670935 17 C -0.423940 18 H 0.178871 19 H 0.171208 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015215 2 C -0.006278 3 C 0.019621 4 C 0.054091 5 C -0.019515 6 C 0.027377 11 C -0.091272 14 S 1.453817 15 O -0.708260 16 O -0.670935 17 C -0.073861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8996 Y= -0.0790 Z= -1.8704 Tot= 3.4514 N-N= 3.403561318786D+02 E-N=-6.086549203627D+02 KE=-3.441953914631D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.021 1.184 87.897 22.638 -1.143 56.691 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002879198 0.005836126 0.001319681 2 6 -0.006255228 0.000614736 -0.004599666 3 6 0.026770456 0.013215619 0.002847891 4 6 0.017567651 -0.012086521 0.003439442 5 6 -0.005135421 -0.000389118 -0.003670429 6 6 0.002425884 -0.005744026 0.001075493 7 1 -0.000166483 0.000047821 0.000051882 8 1 0.000005405 0.000088143 0.000080400 9 1 -0.000046641 -0.000086817 0.000054410 10 1 -0.000096441 -0.000020676 0.000062483 11 6 -0.017791240 -0.004643016 0.004693585 12 1 0.001830968 0.002919071 -0.004317133 13 1 -0.000569523 -0.000339973 0.000739323 14 16 0.002047714 0.007131978 -0.001965753 15 8 -0.003256826 -0.000613312 0.001497775 16 8 -0.001784780 -0.000747526 0.002502236 17 6 -0.022336539 0.000392664 0.006791849 18 1 0.003223192 -0.003977113 -0.010074882 19 1 0.000688655 -0.001598062 -0.000528587 ------------------------------------------------------------------- Cartesian Forces: Max 0.026770456 RMS 0.006883497 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 0.2396 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860973 -0.683980 0.463491 2 6 0 1.807704 -1.374571 -0.043685 3 6 0 0.667482 -0.688487 -0.627006 4 6 0 0.667481 0.764615 -0.627215 5 6 0 1.807724 1.451018 -0.043901 6 6 0 2.860925 0.760501 0.463431 7 1 0 3.726221 -1.193948 0.885617 8 1 0 1.790594 -2.464165 -0.042788 9 1 0 1.790463 2.540583 -0.043315 10 1 0 3.726218 1.270558 0.885465 11 6 0 -0.489765 1.441855 -0.963808 12 1 0 -1.157506 1.134470 -1.763385 13 1 0 -0.606646 2.493051 -0.725774 14 16 0 -1.701631 -0.061594 0.282757 15 8 0 -3.022184 -0.062846 -0.258694 16 8 0 -1.320507 -0.061753 1.656923 17 6 0 -0.490821 -1.366154 -0.961855 18 1 0 -1.158051 -1.059763 -1.762408 19 1 0 -0.604830 -2.418491 -0.725952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357763 0.000000 3 C 2.449613 1.452955 0.000000 4 C 2.845958 2.493338 1.453102 0.000000 5 C 2.434132 2.825589 2.493520 1.453120 0.000000 6 C 1.444482 2.434128 2.846017 2.449638 1.357730 7 H 1.089454 2.139377 3.449550 3.934530 3.397128 8 H 2.138010 1.089729 2.180762 3.468135 3.915221 9 H 3.435208 3.915193 3.468238 2.180846 1.089703 10 H 2.178746 3.397165 3.934627 3.449646 2.139371 11 C 4.217084 3.749299 2.447655 1.382449 2.474827 12 H 4.941044 4.247956 2.818708 2.181342 3.442298 13 H 4.851006 4.610080 3.428607 2.149559 2.716610 14 S 4.608403 3.761104 2.614070 2.668962 3.835397 15 O 5.959773 5.009458 3.760415 3.799227 5.066155 16 O 4.392746 3.794899 3.092123 3.138831 3.868734 17 C 3.705603 2.475141 1.383121 2.448228 3.749987 18 H 4.609598 3.442211 2.181641 2.819500 4.248894 19 H 4.054022 2.715801 2.149764 3.429386 4.610717 6 7 8 9 10 6 C 0.000000 7 H 2.178727 0.000000 8 H 3.435162 2.494401 0.000000 9 H 2.138077 4.307761 5.004749 0.000000 10 H 1.089497 2.464507 4.307720 2.494543 0.000000 11 C 3.705182 5.304938 4.615767 2.693316 4.606915 12 H 4.609377 6.024079 4.960033 3.691384 5.557490 13 H 4.054625 5.913060 5.548624 2.492818 4.781662 14 S 4.639547 5.577386 4.251349 4.367192 5.621337 15 O 5.984174 6.937565 5.382916 5.475929 6.973378 16 O 4.425482 5.229363 4.282470 4.397851 5.276328 17 C 4.217618 4.607195 2.693542 4.616337 5.305494 18 H 4.941648 5.557531 3.691064 4.960998 6.024758 19 H 4.850988 4.780655 2.491357 5.549400 5.913014 11 12 13 14 15 11 C 0.000000 12 H 1.086134 0.000000 13 H 1.084129 1.796059 0.000000 14 S 2.298456 2.431736 2.956744 0.000000 15 O 3.028936 2.678560 3.547618 1.427246 0.000000 16 O 3.133560 3.627123 3.565650 1.426038 2.562283 17 C 2.808009 2.709251 3.868154 2.171865 2.932720 18 H 2.709697 2.194233 3.741810 2.339770 2.594223 19 H 3.869378 3.742359 4.911543 2.788446 3.407491 16 17 18 19 16 O 0.000000 17 C 3.041026 0.000000 18 H 3.565703 1.086258 0.000000 19 H 3.427025 1.084464 1.796229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0711603 0.7332006 0.6764772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6197099706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 2.443085 -2.628714 0.875996 Rot= 1.000000 -0.000001 0.000029 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.174959149871E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.64D-03 Max=3.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.78D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.40D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.86D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.04D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.58D-06 Max=2.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.46D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.16D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.00D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.68D-09 Max=9.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003308210 0.006752034 0.001364727 2 6 -0.007036852 0.000882355 -0.005486380 3 6 0.028542430 0.014438496 0.003769871 4 6 0.019431241 -0.013403026 0.004325855 5 6 -0.005942917 -0.000684876 -0.004550485 6 6 0.002846037 -0.006681583 0.001130856 7 1 -0.000194853 0.000034146 0.000060843 8 1 -0.000023944 0.000117965 0.000058331 9 1 -0.000082201 -0.000119478 0.000032925 10 1 -0.000125983 -0.000008253 0.000072808 11 6 -0.023426778 -0.008617123 0.008933994 12 1 0.002474350 0.003243607 -0.004670862 13 1 -0.000962163 -0.000715104 0.001216786 14 16 0.009838211 0.007764151 -0.010273844 15 8 -0.002258477 -0.000668067 0.002341665 16 8 -0.002452796 -0.000790507 0.000695490 17 6 -0.028159313 0.004077766 0.011465713 18 1 0.003853614 -0.004319971 -0.010374922 19 1 0.000372186 -0.001302532 -0.000113370 ------------------------------------------------------------------- Cartesian Forces: Max 0.028542430 RMS 0.008347468 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 = 0.000008089 at pt -1 Maximum DWI gradient std dev = 0.017928439 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.861384 -0.683217 0.463821 2 6 0 1.806897 -1.374710 -0.044058 3 6 0 0.672053 -0.686853 -0.627250 4 6 0 0.670135 0.763232 -0.627180 5 6 0 1.807107 1.451215 -0.044130 6 6 0 2.861257 0.759768 0.463686 7 1 0 3.726080 -1.193738 0.885849 8 1 0 1.790804 -2.464257 -0.042143 9 1 0 1.790630 2.540690 -0.042804 10 1 0 3.726201 1.270387 0.885640 11 6 0 -0.489123 1.444261 -0.966957 12 1 0 -1.155618 1.141565 -1.769287 13 1 0 -0.603013 2.495997 -0.730019 14 16 0 -1.704349 -0.061133 0.285638 15 8 0 -3.023505 -0.062914 -0.259030 16 8 0 -1.320336 -0.061850 1.658751 17 6 0 -0.490972 -1.369323 -0.965167 18 1 0 -1.149524 -1.070514 -1.781796 19 1 0 -0.598372 -2.424771 -0.733444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359429 0.000000 3 C 2.446144 1.449528 0.000000 4 C 2.843250 2.490593 1.450087 0.000000 5 C 2.434196 2.825925 2.489922 1.451197 0.000000 6 C 1.442984 2.434230 2.841737 2.447655 1.359120 7 H 1.089237 2.140266 3.445791 3.931639 3.397512 8 H 2.138749 1.089668 2.180165 3.466245 3.915506 9 H 3.434640 3.915433 3.465519 2.180908 1.089600 10 H 2.177706 3.397735 3.930323 3.447516 2.140115 11 C 4.218908 3.751006 2.450587 1.386769 2.474739 12 H 4.944988 4.252593 2.826260 2.186532 3.442353 13 H 4.851258 4.610920 3.430290 2.152663 2.714902 14 S 4.611362 3.763380 2.621484 2.674134 3.837482 15 O 5.961477 5.009971 3.765905 3.802766 5.066911 16 O 4.393261 3.795095 3.096134 3.141372 3.869118 17 C 3.708240 2.475616 1.390174 2.451571 3.752987 18 H 4.613044 3.442774 2.190506 2.829651 4.256791 19 H 4.054179 2.713522 2.155369 3.432750 4.613540 6 7 8 9 10 6 C 0.000000 7 H 2.177687 0.000000 8 H 3.434540 2.494129 0.000000 9 H 2.138798 4.307471 5.004947 0.000000 10 H 1.089451 2.464124 4.307448 2.494416 0.000000 11 C 3.706793 5.306586 4.618426 2.693230 4.607744 12 H 4.611640 6.027799 4.966526 3.690349 5.558542 13 H 4.054700 5.913224 5.550464 2.490741 4.780646 14 S 4.642235 5.579660 4.254238 4.369467 5.623506 15 O 5.985779 6.938761 5.384335 5.477354 6.974704 16 O 4.425942 5.229231 4.282965 4.398479 5.276371 17 C 4.220438 4.608755 2.693948 4.620029 5.308306 18 H 4.947574 5.559049 3.689775 4.970854 6.030566 19 H 4.852159 4.778958 2.487492 5.553388 5.914183 11 12 13 14 15 11 C 0.000000 12 H 1.086082 0.000000 13 H 1.084094 1.794418 0.000000 14 S 2.304773 2.443421 2.963683 0.000000 15 O 3.032463 2.687126 3.553679 1.427179 0.000000 16 O 3.139049 3.636865 3.572584 1.425800 2.564892 17 C 2.813585 2.718993 3.874087 2.179027 2.935823 18 H 2.724736 2.212123 3.758312 2.366635 2.616463 19 H 3.877612 3.755296 4.920772 2.801517 3.418290 16 17 18 19 16 O 0.000000 17 C 3.046683 0.000000 18 H 3.589421 1.090807 0.000000 19 H 3.439073 1.085910 1.799117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0658409 0.7322410 0.6758652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4357893557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000217 -0.000077 -0.000384 Rot= 1.000000 -0.000021 0.000045 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111058656245E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002729440 0.005855138 0.001097903 2 6 -0.004822054 0.001034645 -0.004525886 3 6 0.020899616 0.010697629 0.001838555 4 6 0.015440670 -0.010582906 0.003016042 5 6 -0.004553664 -0.000936226 -0.003939391 6 6 0.002401531 -0.005844645 0.000919401 7 1 -0.000140737 -0.000033853 0.000106911 8 1 -0.000092366 0.000127881 0.000053362 9 1 -0.000131126 -0.000133708 0.000028659 10 1 -0.000126079 0.000033214 0.000086927 11 6 -0.021199177 -0.010840669 0.010056544 12 1 0.002743177 0.002739594 -0.004122789 13 1 -0.000887126 -0.000939549 0.001427921 14 16 0.012050010 0.006807136 -0.013838347 15 8 -0.002017573 -0.000630276 0.002749898 16 8 -0.002678767 -0.000791461 0.000606273 17 6 -0.024834509 0.007449241 0.011228212 18 1 0.005014746 -0.004035775 -0.007011950 19 1 0.000203988 0.000024592 0.000221756 ------------------------------------------------------------------- Cartesian Forces: Max 0.024834509 RMS 0.007346006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000039991 Magnitude of corrector gradient = 0.0553124631 Magnitude of analytic gradient = 0.0554611254 Magnitude of difference = 0.0005683794 Angle between gradients (degrees)= 0.5675 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002993 at pt 54 Maximum DWI gradient std dev = 0.012137471 at pt 17 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 = 0.22126 NET REACTION COORDINATE UP TO THIS POINT = 0.22126 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.862834 -0.680110 0.464347 2 6 0 1.804713 -1.373987 -0.046526 3 6 0 0.681656 -0.681789 -0.626449 4 6 0 0.677810 0.757944 -0.625671 5 6 0 1.804860 1.450498 -0.046353 6 6 0 2.862541 0.756649 0.464125 7 1 0 3.725118 -1.194141 0.886718 8 1 0 1.789983 -2.463285 -0.041856 9 1 0 1.789545 2.539653 -0.042676 10 1 0 3.725250 1.270782 0.886325 11 6 0 -0.501633 1.436348 -0.959604 12 1 0 -1.135967 1.157652 -1.796304 13 1 0 -0.610266 2.487753 -0.717925 14 16 0 -1.700661 -0.059771 0.281328 15 8 0 -3.023996 -0.063175 -0.257567 16 8 0 -1.321678 -0.062192 1.658456 17 6 0 -0.504776 -1.363024 -0.957172 18 1 0 -1.117153 -1.093642 -1.821896 19 1 0 -0.599417 -2.421144 -0.728106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364580 0.000000 3 C 2.438725 1.441078 0.000000 4 C 2.833809 2.480010 1.439739 0.000000 5 C 2.433025 2.824484 2.478860 1.444120 0.000000 6 C 1.436759 2.432976 2.831028 2.441457 1.364076 7 H 1.089109 2.142719 3.437272 3.922250 3.398842 8 H 2.141720 1.089408 2.178042 3.457468 3.913813 9 H 3.431602 3.913671 3.456284 2.179524 1.089269 10 H 2.174351 3.399040 3.919755 3.440353 2.142448 11 C 4.222164 3.748456 2.449014 1.401009 2.480754 12 H 4.947557 4.256585 2.838284 2.195435 3.434611 13 H 4.847221 4.603904 3.423949 2.158677 2.712885 14 S 4.609101 3.757964 2.624195 2.673654 3.831053 15 O 5.962931 5.007913 3.774998 3.809607 5.064945 16 O 4.395209 3.795008 3.101296 3.144489 3.869088 17 C 3.718586 2.482565 1.407508 2.450899 3.752321 18 H 4.608493 3.430427 2.198733 2.842748 4.261849 19 H 4.054668 2.709415 2.162600 3.427594 4.608139 6 7 8 9 10 6 C 0.000000 7 H 2.174443 0.000000 8 H 3.431380 2.493536 0.000000 9 H 2.141792 4.307137 5.002938 0.000000 10 H 1.089427 2.464923 4.306975 2.493999 0.000000 11 C 3.715732 5.309783 4.615290 2.703246 4.615345 12 H 4.610685 6.029899 4.974983 3.680185 5.553443 13 H 4.056397 5.909888 5.543559 2.493541 4.780307 14 S 4.639264 5.576053 4.250403 4.363888 5.619333 15 O 5.987009 6.938228 5.383443 5.476410 6.974257 16 O 4.427710 5.229440 4.282376 4.398085 5.276788 17 C 4.225153 4.617407 2.704495 4.618560 5.313053 18 H 4.948478 5.549259 3.673677 4.981501 6.031072 19 H 4.848189 4.776484 2.486353 5.548555 5.910960 11 12 13 14 15 11 C 0.000000 12 H 1.086332 0.000000 13 H 1.084280 1.791210 0.000000 14 S 2.283846 2.473368 2.945733 0.000000 15 O 3.017241 2.724478 3.541928 1.428858 0.000000 16 O 3.126073 3.668497 3.557458 1.428326 2.563012 17 C 2.799374 2.730632 3.859644 2.159280 2.919850 18 H 2.742856 2.251518 3.781809 2.415145 2.673021 19 H 3.865669 3.773156 4.908919 2.794240 3.414675 16 17 18 19 16 O 0.000000 17 C 3.033315 0.000000 18 H 3.635735 1.093307 0.000000 19 H 3.432491 1.086759 1.796298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0748147 0.7323420 0.6764454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4778205879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000419 -0.000130 -0.000527 Rot= 1.000000 -0.000019 0.000110 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.343101767442E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=5.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=2.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.65D-04 Max=5.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.62D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.20D-06 Max=1.06D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.05D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.29D-08 Max=8.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.02D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.48D-09 Max=8.05D-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 0.002796843 0.005619613 0.000927746 2 6 -0.003465632 0.001335792 -0.004644132 3 6 0.015223074 0.007593599 0.001698005 4 6 0.013026707 -0.008088802 0.002849236 5 6 -0.003942526 -0.001477427 -0.004339802 6 6 0.002516417 -0.005649286 0.000785420 7 1 -0.000156807 -0.000079566 0.000159315 8 1 -0.000150655 0.000166861 0.000039599 9 1 -0.000195949 -0.000178624 0.000015878 10 1 -0.000164234 0.000079818 0.000124335 11 6 -0.024757154 -0.017140767 0.015689463 12 1 0.003484631 0.002357752 -0.003547718 13 1 -0.001349709 -0.001567938 0.002144162 14 16 0.022888510 0.006469137 -0.027017297 15 8 -0.000360144 -0.000597335 0.004193967 16 8 -0.003692739 -0.000827378 -0.002198631 17 6 -0.026491732 0.014274945 0.016000143 18 1 0.005350044 -0.003335292 -0.004130711 19 1 -0.000558946 0.001044894 0.001251021 ------------------------------------------------------------------- Cartesian Forces: Max 0.027017297 RMS 0.008818962 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 = 0.000006167 at pt 26 Maximum DWI gradient std dev = 0.018056034 at pt 33 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 = 0.23750 NET REACTION COORDINATE UP TO THIS POINT = 0.45876 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864307 -0.677269 0.464791 2 6 0 1.803085 -1.373288 -0.048977 3 6 0 0.688769 -0.678318 -0.625347 4 6 0 0.684160 0.754174 -0.624087 5 6 0 1.802926 1.449691 -0.048675 6 6 0 2.863865 0.753795 0.464496 7 1 0 3.724157 -1.194702 0.887806 8 1 0 1.789126 -2.462327 -0.041638 9 1 0 1.788371 2.538581 -0.042586 10 1 0 3.724219 1.271384 0.887184 11 6 0 -0.514938 1.426643 -0.950412 12 1 0 -1.115491 1.170596 -1.818494 13 1 0 -0.619850 2.477376 -0.703410 14 16 0 -1.695536 -0.058526 0.275275 15 8 0 -3.023846 -0.063389 -0.255786 16 8 0 -1.323206 -0.062501 1.657082 17 6 0 -0.518496 -1.354868 -0.947768 18 1 0 -1.089021 -1.110925 -1.846927 19 1 0 -0.604571 -2.414079 -0.718360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369158 0.000000 3 C 2.433386 1.434185 0.000000 4 C 2.826256 2.471606 1.432500 0.000000 5 C 2.431899 2.822979 2.470287 1.437526 0.000000 6 C 1.431063 2.431747 2.823075 2.436417 1.368652 7 H 1.089045 2.144755 3.430723 3.914781 3.400137 8 H 2.144509 1.089153 2.175820 3.450518 3.912049 9 H 3.428813 3.911903 3.449228 2.177506 1.089005 10 H 2.171431 3.400213 3.911911 3.434152 2.144526 11 C 4.224753 3.745054 2.446515 1.412989 2.487198 12 H 4.946392 4.256833 2.845600 2.199719 3.424517 13 H 4.843122 4.596359 3.417160 2.162444 2.711948 14 S 4.605533 3.751545 2.623008 2.670635 3.823467 15 O 5.963759 5.005783 3.781299 3.814887 5.062611 16 O 4.397131 3.795062 3.104312 3.146460 3.868983 17 C 3.727978 2.489558 1.420973 2.449329 3.750056 18 H 4.600099 3.415514 2.199988 2.849228 4.260730 19 H 4.055795 2.707050 2.166621 3.421628 4.601439 6 7 8 9 10 6 C 0.000000 7 H 2.171619 0.000000 8 H 3.428510 2.493007 0.000000 9 H 2.144594 4.307006 5.000909 0.000000 10 H 1.089391 2.466086 4.306727 2.493546 0.000000 11 C 3.724379 5.312289 4.610712 2.713997 4.622911 12 H 4.606631 6.028340 4.979172 3.668466 5.545597 13 H 4.058450 5.906481 5.535502 2.497992 4.780726 14 S 4.635063 5.571280 4.245181 4.357018 5.613986 15 O 5.987632 6.937089 5.381957 5.474772 6.973118 16 O 4.429465 5.229678 4.281521 4.397318 5.277166 17 C 4.228631 4.625482 2.715264 4.615186 5.316473 18 H 4.944206 5.536467 3.656377 4.985371 6.026445 19 H 4.844029 4.775409 2.487984 5.541812 5.907523 11 12 13 14 15 11 C 0.000000 12 H 1.086182 0.000000 13 H 1.084461 1.787944 0.000000 14 S 2.258727 2.496210 2.923307 0.000000 15 O 2.999553 2.758005 3.526336 1.430544 0.000000 16 O 3.109642 3.693684 3.538023 1.431096 2.559539 17 C 2.781515 2.737250 3.841364 2.135828 2.902333 18 H 2.751829 2.281852 3.795215 2.445229 2.715255 19 H 3.848770 3.784340 4.891502 2.779595 3.404793 16 17 18 19 16 O 0.000000 17 C 3.017120 0.000000 18 H 3.664985 1.092472 0.000000 19 H 3.418930 1.087182 1.790689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0868753 0.7329094 0.6772903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6246293711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000313 -0.000085 -0.000236 Rot= 1.000000 -0.000003 0.000085 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842031094766E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.81D-03 Max=4.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=2.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.50D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.41D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.81D-06 Max=8.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.43D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.99D-08 Max=8.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.64D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=5.20D-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 0.003017333 0.005542802 0.000789511 2 6 -0.002975652 0.001430178 -0.005085419 3 6 0.012756158 0.005765126 0.002543503 4 6 0.011848413 -0.006490569 0.003348322 5 6 -0.003680820 -0.001702625 -0.004863584 6 6 0.002728947 -0.005576297 0.000665804 7 1 -0.000167769 -0.000105819 0.000199742 8 1 -0.000140151 0.000164098 0.000030427 9 1 -0.000203230 -0.000186331 0.000012681 10 1 -0.000184936 0.000116088 0.000161796 11 6 -0.028089638 -0.021735982 0.020437973 12 1 0.003677433 0.002148421 -0.003296949 13 1 -0.001856826 -0.001966474 0.002667362 14 16 0.031142287 0.006798233 -0.036898001 15 8 0.001218572 -0.000540873 0.005211928 16 8 -0.004371549 -0.000819954 -0.005142467 17 6 -0.028207138 0.018466247 0.020746976 18 1 0.004638285 -0.002718488 -0.003468389 19 1 -0.001149719 0.001412219 0.001938783 ------------------------------------------------------------------- Cartesian Forces: Max 0.036898001 RMS 0.010549080 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 = 0.000007501 at pt 27 Maximum DWI gradient std dev = 0.007260411 at pt 35 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 = 0.23894 NET REACTION COORDINATE UP TO THIS POINT = 0.69771 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865738 -0.674741 0.465118 2 6 0 1.801778 -1.372655 -0.051399 3 6 0 0.694295 -0.675951 -0.623936 4 6 0 0.689413 0.751459 -0.622389 5 6 0 1.801274 1.448911 -0.051008 6 6 0 2.865163 0.751252 0.464772 7 1 0 3.723227 -1.195327 0.888964 8 1 0 1.788463 -2.461486 -0.041497 9 1 0 1.787319 2.537597 -0.042523 10 1 0 3.723181 1.272089 0.888144 11 6 0 -0.528366 1.415981 -0.940156 12 1 0 -1.096053 1.181686 -1.836609 13 1 0 -0.631133 2.465971 -0.687800 14 16 0 -1.689669 -0.057316 0.268310 15 8 0 -3.023189 -0.063560 -0.253885 16 8 0 -1.324770 -0.062774 1.654856 17 6 0 -0.531737 -1.345850 -0.937444 18 1 0 -1.065785 -1.124520 -1.865072 19 1 0 -0.612051 -2.405796 -0.706537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373275 0.000000 3 C 2.429240 1.428185 0.000000 4 C 2.820126 2.464802 1.427420 0.000000 5 C 2.430919 2.821566 2.463470 1.431485 0.000000 6 C 1.425993 2.430679 2.816889 2.432243 1.372813 7 H 1.089010 2.146554 3.425354 3.908733 3.401389 8 H 2.147007 1.088958 2.173608 3.445049 3.910429 9 H 3.426339 3.910289 3.443782 2.175300 1.088809 10 H 2.168941 3.401353 3.905816 3.428777 2.146392 11 C 4.226802 3.741116 2.443578 1.423218 2.493770 12 H 4.943689 4.255474 2.850743 2.201662 3.413837 13 H 4.839567 4.589021 3.410648 2.165103 2.712291 14 S 4.601270 3.744668 2.619561 2.665988 3.815412 15 O 5.964057 5.003503 3.785716 3.818830 5.060056 16 O 4.398902 3.795050 3.105721 3.147340 3.868761 17 C 3.736363 2.496215 1.431854 2.447278 3.746918 18 H 4.592272 3.402044 2.199890 2.853818 4.258333 19 H 4.057628 2.706134 2.169269 3.416014 4.594847 6 7 8 9 10 6 C 0.000000 7 H 2.169190 0.000000 8 H 3.425971 2.492434 0.000000 9 H 2.147120 4.306986 4.999083 0.000000 10 H 1.089362 2.467416 4.306617 2.493033 0.000000 11 C 3.732522 5.314193 4.605435 2.725099 4.630230 12 H 4.601397 6.025313 4.981522 3.656648 5.536919 13 H 4.061129 5.903537 5.527386 2.504082 4.782155 14 S 4.630213 5.565944 4.239507 4.349671 5.608071 15 O 5.987744 6.935498 5.380256 5.472813 6.971492 16 O 4.431081 5.229870 4.280614 4.396376 5.277453 17 C 4.231190 4.632833 2.725930 4.610863 5.318900 18 H 4.939539 5.524886 3.641379 4.987282 6.021472 19 H 4.840448 4.775510 2.491556 5.534892 5.904582 11 12 13 14 15 11 C 0.000000 12 H 1.086642 0.000000 13 H 1.084769 1.784741 0.000000 14 S 2.231506 2.513601 2.898555 0.000000 15 O 2.980630 2.787383 3.508382 1.432132 0.000000 16 O 3.091127 3.713667 3.516209 1.433768 2.554980 17 C 2.761834 2.741420 3.821280 2.110680 2.884242 18 H 2.756525 2.306580 3.803487 2.465659 2.748270 19 H 3.829825 3.792274 4.871841 2.761693 3.391836 16 17 18 19 16 O 0.000000 17 C 2.999200 0.000000 18 H 3.685684 1.093018 0.000000 19 H 3.402043 1.087775 1.785986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1006273 0.7337669 0.6782691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8242738350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000213 -0.000062 -0.000082 Rot= 1.000000 -0.000001 0.000066 -0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139381282253E-01 A.U. after 17 cycles NFock= 16 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=4.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.98D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=4.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.30D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.98D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.62D-09 Max=3.75D-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 0.003213983 0.005393276 0.000623503 2 6 -0.002617515 0.001295331 -0.005442188 3 6 0.011089652 0.004216955 0.003516028 4 6 0.010744620 -0.005005234 0.003992758 5 6 -0.003427638 -0.001664992 -0.005283079 6 6 0.002924273 -0.005423129 0.000522519 7 1 -0.000173584 -0.000124641 0.000226007 8 1 -0.000108177 0.000148324 0.000020429 9 1 -0.000188097 -0.000177249 0.000009441 10 1 -0.000198000 0.000142089 0.000190425 11 6 -0.030513917 -0.025043988 0.023985956 12 1 0.003694110 0.002037984 -0.002867953 13 1 -0.002291114 -0.002260666 0.003037143 14 16 0.036959789 0.007353051 -0.044085569 15 8 0.002620670 -0.000456024 0.005835942 16 8 -0.004716063 -0.000759575 -0.007855328 17 6 -0.029573950 0.021058064 0.023869889 18 1 0.004157502 -0.002394732 -0.002662548 19 1 -0.001596545 0.001665154 0.002366626 ------------------------------------------------------------------- Cartesian Forces: Max 0.044085569 RMS 0.011895649 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 = 0.000006819 at pt 28 Maximum DWI gradient std dev = 0.005592139 at pt 35 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 = 0.23929 NET REACTION COORDINATE UP TO THIS POINT = 0.93700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.867145 -0.672473 0.465344 2 6 0 1.800725 -1.372151 -0.053784 3 6 0 0.698759 -0.674399 -0.622228 4 6 0 0.693795 0.749558 -0.620531 5 6 0 1.799860 1.448233 -0.053337 6 6 0 2.866445 0.748973 0.464958 7 1 0 3.722344 -1.195993 0.890156 8 1 0 1.788031 -2.460806 -0.041421 9 1 0 1.786442 2.536752 -0.042487 10 1 0 3.722160 1.272861 0.889166 11 6 0 -0.541762 1.404760 -0.929226 12 1 0 -1.078040 1.191633 -1.850956 13 1 0 -0.643706 2.453964 -0.671554 14 16 0 -1.683396 -0.056083 0.260796 15 8 0 -3.022151 -0.063690 -0.251952 16 8 0 -1.326305 -0.063003 1.651941 17 6 0 -0.544531 -1.336506 -0.926672 18 1 0 -1.046252 -1.135952 -1.877843 19 1 0 -0.621033 -2.396962 -0.693668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377060 0.000000 3 C 2.425844 1.422784 0.000000 4 C 2.815093 2.459298 1.423967 0.000000 5 C 2.430129 2.820384 2.457973 1.425916 0.000000 6 C 1.421447 2.429819 2.811908 2.428723 1.376662 7 H 1.088992 2.148179 3.420736 3.903774 3.402654 8 H 2.149286 1.088799 2.171428 3.440807 3.909075 9 H 3.424170 3.908946 3.439571 2.173034 1.088656 10 H 2.166796 3.402522 3.900910 3.424037 2.148094 11 C 4.228518 3.736960 2.440500 1.432194 2.500452 12 H 4.940103 4.253246 2.854621 2.201993 3.402879 13 H 4.836655 4.582144 3.404601 2.167144 2.713798 14 S 4.596652 3.737659 2.614711 2.660231 3.807193 15 O 5.963971 5.001147 3.788831 3.821711 5.057386 16 O 4.400510 3.794954 3.105887 3.147250 3.868425 17 C 3.744086 2.502685 1.441125 2.445165 3.743481 18 H 4.584759 3.389433 2.198786 2.857227 4.255254 19 H 4.060118 2.706399 2.171215 3.410968 4.588711 6 7 8 9 10 6 C 0.000000 7 H 2.167083 0.000000 8 H 3.423752 2.491817 0.000000 9 H 2.149433 4.307079 4.997558 0.000000 10 H 1.089340 2.468855 4.306636 2.492470 0.000000 11 C 3.740278 5.315699 4.599861 2.736466 4.637346 12 H 4.595472 6.021473 4.982879 3.644881 5.527820 13 H 4.064458 5.901146 5.519545 2.511613 4.784521 14 S 4.625025 5.560352 4.233773 4.342183 5.601873 15 O 5.987483 6.933595 5.378507 5.470717 6.969524 16 O 4.432537 5.229994 4.279722 4.395339 5.277628 17 C 4.233274 4.639701 2.736524 4.606229 5.320782 18 H 4.934659 5.514066 3.627787 4.988130 6.016351 19 H 4.837543 4.776583 2.496615 5.528246 5.902228 11 12 13 14 15 11 C 0.000000 12 H 1.087476 0.000000 13 H 1.085181 1.781324 0.000000 14 S 2.203076 2.526410 2.872380 0.000000 15 O 2.960976 2.812866 3.488789 1.433609 0.000000 16 O 3.071198 3.729079 3.492806 1.436261 2.549648 17 C 2.741268 2.744160 3.800340 2.084845 2.865992 18 H 2.758551 2.327957 3.808501 2.479082 2.774427 19 H 3.809837 3.798181 4.851030 2.742141 3.377076 16 17 18 19 16 O 0.000000 17 C 2.980306 0.000000 18 H 3.699868 1.093924 0.000000 19 H 3.383291 1.088444 1.781355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1154166 0.7348146 0.6793056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0576996832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000134 -0.000051 0.000036 Rot= 1.000000 0.000000 0.000051 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198294763906E-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.37D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.92D-04 Max=4.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.18D-04 Max=1.16D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.59D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.13D-07 Max=3.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.09D-08 Max=5.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.33D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.18D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003318651 0.005079095 0.000408645 2 6 -0.002190822 0.001019016 -0.005610141 3 6 0.009453310 0.002790492 0.004351037 4 6 0.009368076 -0.003623123 0.004592672 5 6 -0.003057069 -0.001457219 -0.005512173 6 6 0.003028490 -0.005102202 0.000326983 7 1 -0.000171882 -0.000137135 0.000239918 8 1 -0.000065128 0.000120483 0.000008753 9 1 -0.000159087 -0.000154687 0.000003828 10 1 -0.000202554 0.000159997 0.000208795 11 6 -0.031802139 -0.027331961 0.026565369 12 1 0.003538854 0.001936377 -0.002330954 13 1 -0.002628646 -0.002464511 0.003297109 14 16 0.040698978 0.007989365 -0.049064424 15 8 0.003824354 -0.000346534 0.006145812 16 8 -0.004785875 -0.000653670 -0.010245443 17 6 -0.029917994 0.022519928 0.025907438 18 1 0.003667841 -0.002156514 -0.001940394 19 1 -0.001917358 0.001812803 0.002647170 ------------------------------------------------------------------- Cartesian Forces: Max 0.049064424 RMS 0.012785088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005604 at pt 19 Maximum DWI gradient std dev = 0.004402275 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23939 NET REACTION COORDINATE UP TO THIS POINT = 1.17639 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868529 -0.670445 0.465463 2 6 0 1.799901 -1.371796 -0.056119 3 6 0 0.702376 -0.673469 -0.620269 4 6 0 0.697402 0.748270 -0.618504 5 6 0 1.798669 1.447687 -0.055645 6 6 0 2.867707 0.746937 0.465047 7 1 0 3.721517 -1.196683 0.891349 8 1 0 1.787835 -2.460300 -0.041412 9 1 0 1.785753 2.536065 -0.042491 10 1 0 3.721171 1.273676 0.890218 11 6 0 -0.555037 1.393143 -0.917770 12 1 0 -1.061646 1.200755 -1.861882 13 1 0 -0.657284 2.441530 -0.654790 14 16 0 -1.676887 -0.054791 0.252902 15 8 0 -3.020806 -0.063778 -0.250028 16 8 0 -1.327776 -0.063185 1.648432 17 6 0 -0.556848 -1.327052 -0.915619 18 1 0 -1.029711 -1.145975 -1.886572 19 1 0 -0.631036 -2.387871 -0.680108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380546 0.000000 3 C 2.423023 1.417917 0.000000 4 C 2.810965 2.454885 1.421749 0.000000 5 C 2.429534 2.819484 2.453561 1.420839 0.000000 6 C 1.417383 2.429168 2.807868 2.425759 1.380221 7 H 1.088987 2.149643 3.416717 3.899713 3.403943 8 H 2.151372 1.088670 2.169346 3.437586 3.908028 9 H 3.422299 3.907911 3.436370 2.170831 1.088534 10 H 2.164954 3.403727 3.896931 3.419864 2.149639 11 C 4.229956 3.732702 2.437310 1.440148 2.507223 12 H 4.936010 4.250559 2.857637 2.201132 3.391883 13 H 4.834326 4.575765 3.398983 2.168783 2.716322 14 S 4.591842 3.730691 2.608847 2.653583 3.798964 15 O 5.963575 4.998773 3.790895 3.823646 5.054666 16 O 4.401948 3.794776 3.104991 3.146236 3.867980 17 C 3.751230 2.508986 1.449154 2.443028 3.739946 18 H 4.577605 3.377611 2.197023 2.859909 4.251954 19 H 4.063107 2.707624 2.172727 3.406453 4.583113 6 7 8 9 10 6 C 0.000000 7 H 2.165268 0.000000 8 H 3.421841 2.491164 0.000000 9 H 2.151557 4.307278 4.996365 0.000000 10 H 1.089324 2.470360 4.306774 2.491870 0.000000 11 C 3.747657 5.316862 4.594135 2.748032 4.644248 12 H 4.589156 6.017195 4.983671 3.633306 5.518578 13 H 4.068321 5.899240 5.512057 2.520372 4.787671 14 S 4.619644 5.554664 4.228166 4.334705 5.595536 15 O 5.986917 6.931459 5.376789 5.468571 6.967295 16 O 4.433821 5.230043 4.278874 4.394244 5.277684 17 C 4.235003 4.646131 2.747003 4.601501 5.322244 18 H 4.929816 5.503960 3.615332 4.988476 6.011335 19 H 4.835246 4.778402 2.502821 5.522008 5.900386 11 12 13 14 15 11 C 0.000000 12 H 1.088583 0.000000 13 H 1.085692 1.777667 0.000000 14 S 2.173829 2.535198 2.845191 0.000000 15 O 2.940836 2.834682 3.467944 1.434969 0.000000 16 O 3.050149 3.740411 3.468138 1.438560 2.543719 17 C 2.720197 2.745914 3.778932 2.058781 2.847799 18 H 2.758807 2.347078 3.811322 2.487341 2.795333 19 H 3.789238 3.802664 4.829538 2.721686 3.361156 16 17 18 19 16 O 0.000000 17 C 2.960752 0.000000 18 H 3.709115 1.095051 0.000000 19 H 3.363289 1.089176 1.776739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1309662 0.7360042 0.6803695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3159103156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000070 -0.000047 0.000129 Rot= 1.000000 -0.000001 0.000038 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.259281627243E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.19D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.05D-04 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.60D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.28D-08 Max=5.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.76D-09 Max=2.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003334362 0.004630927 0.000152648 2 6 -0.001701564 0.000664674 -0.005605049 3 6 0.007801828 0.001564666 0.005029523 4 6 0.007798066 -0.002451803 0.005128198 5 6 -0.002605089 -0.001151782 -0.005568176 6 6 0.003040359 -0.004643359 0.000082779 7 1 -0.000163025 -0.000142916 0.000242684 8 1 -0.000017189 0.000086162 -0.000005803 9 1 -0.000122752 -0.000124607 -0.000006100 10 1 -0.000199418 0.000170204 0.000216289 11 6 -0.032121420 -0.028718253 0.028330604 12 1 0.003248042 0.001818419 -0.001739874 13 1 -0.002867171 -0.002589982 0.003471487 14 16 0.042729725 0.008630981 -0.052224868 15 8 0.004813113 -0.000217938 0.006196634 16 8 -0.004638464 -0.000511490 -0.012285765 17 6 -0.029359288 0.023060005 0.027045250 18 1 0.003162631 -0.001954943 -0.001289915 19 1 -0.002132745 0.001881033 0.002829457 ------------------------------------------------------------------- Cartesian Forces: Max 0.052224868 RMS 0.013272527 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 = 0.000004622 at pt 33 Maximum DWI gradient std dev = 0.003556786 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23943 NET REACTION COORDINATE UP TO THIS POINT = 1.41582 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869888 -0.668643 0.465470 2 6 0 1.799296 -1.371599 -0.058399 3 6 0 0.705279 -0.673012 -0.618082 4 6 0 0.700304 0.747433 -0.616290 5 6 0 1.797686 1.447282 -0.057922 6 6 0 2.868944 0.745132 0.465025 7 1 0 3.720757 -1.197378 0.892518 8 1 0 1.787875 -2.459971 -0.041485 9 1 0 1.785253 2.535539 -0.042557 10 1 0 3.720222 1.274516 0.891270 11 6 0 -0.568148 1.381236 -0.905853 12 1 0 -1.047011 1.209201 -1.869674 13 1 0 -0.671659 2.428768 -0.637523 14 16 0 -1.670241 -0.053416 0.244719 15 8 0 -3.019202 -0.063824 -0.248143 16 8 0 -1.329159 -0.063317 1.644384 17 6 0 -0.568663 -1.317630 -0.904376 18 1 0 -1.015736 -1.155005 -1.892080 19 1 0 -0.641768 -2.378685 -0.665982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383746 0.000000 3 C 2.420669 1.413557 0.000000 4 C 2.807592 2.451392 1.420454 0.000000 5 C 2.429134 2.818881 2.450056 1.416267 0.000000 6 C 1.413775 2.428717 2.804586 2.423272 1.383503 7 H 1.088995 2.150955 3.413207 3.896400 3.405255 8 H 2.153280 1.088564 2.167419 3.435208 3.907300 9 H 3.420717 3.907195 3.434002 2.168780 1.088437 10 H 2.163386 3.404960 3.893699 3.416206 2.151037 11 C 4.231149 3.728413 2.434001 1.447246 2.514064 12 H 4.931662 4.247671 2.860022 2.199388 3.381039 13 H 4.832505 4.569878 3.393725 2.170166 2.719727 14 S 4.586939 3.723865 2.602195 2.646162 3.790804 15 O 5.962922 4.996419 3.792061 3.824708 5.051934 16 O 4.403210 3.794509 3.103130 3.144309 3.867416 17 C 3.757831 2.515118 1.456167 2.440851 3.736419 18 H 4.570849 3.366556 2.194830 2.862114 4.248690 19 H 4.066467 2.709644 2.173971 3.402387 4.578066 6 7 8 9 10 6 C 0.000000 7 H 2.163719 0.000000 8 H 3.420226 2.490489 0.000000 9 H 2.153504 4.307576 4.995511 0.000000 10 H 1.089315 2.471894 4.307016 2.491248 0.000000 11 C 3.754668 5.317715 4.588338 2.759745 4.650930 12 H 4.582672 6.012731 4.984143 3.622050 5.509409 13 H 4.072605 5.897735 5.504938 2.530178 4.791464 14 S 4.614153 5.548977 4.222794 4.327314 5.589143 15 O 5.986091 6.929149 5.375149 5.466420 6.964859 16 O 4.434923 5.230014 4.278085 4.393106 5.277615 17 C 4.236435 4.652140 2.757317 4.596799 5.323354 18 H 4.925160 5.494556 3.603869 4.988625 6.006572 19 H 4.833477 4.780798 2.509934 5.516220 5.898971 11 12 13 14 15 11 C 0.000000 12 H 1.089888 0.000000 13 H 1.086296 1.773817 0.000000 14 S 2.143980 2.540329 2.817224 0.000000 15 O 2.920351 2.852980 3.446098 1.436217 0.000000 16 O 3.028132 3.748001 3.442367 1.440659 2.537303 17 C 2.698866 2.746906 3.757301 2.032764 2.829808 18 H 2.757806 2.364519 3.812575 2.491542 2.811954 19 H 3.768283 3.806050 4.807629 2.700742 3.344453 16 17 18 19 16 O 0.000000 17 C 2.940720 0.000000 18 H 3.714377 1.096303 0.000000 19 H 3.342339 1.089960 1.772162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1471346 0.7373084 0.6814440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5941016016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000014 -0.000046 0.000208 Rot= 1.000000 -0.000003 0.000027 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320895844461E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.04D-03 Max=3.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.30D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.36D-05 Max=1.02D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.24D-07 Max=2.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.68D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.04D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003276960 0.004101449 -0.000132972 2 6 -0.001188687 0.000281552 -0.005465583 3 6 0.006205412 0.000587389 0.005575081 4 6 0.006163130 -0.001548892 0.005612721 5 6 -0.002127699 -0.000804457 -0.005487739 6 6 0.002973379 -0.004098701 -0.000200807 7 1 -0.000148124 -0.000141934 0.000235430 8 1 0.000031407 0.000049631 -0.000024235 9 1 -0.000084052 -0.000091582 -0.000021499 10 1 -0.000189899 0.000173379 0.000212804 11 6 -0.031671034 -0.029283665 0.029403022 12 1 0.002860780 0.001682640 -0.001145876 13 1 -0.003010137 -0.002644778 0.003575565 14 16 0.043345415 0.009234712 -0.053845724 15 8 0.005578815 -0.000075240 0.006026424 16 8 -0.004319233 -0.000341458 -0.013965631 17 6 -0.028095393 0.022812599 0.027431847 18 1 0.002655705 -0.001777441 -0.000722401 19 1 -0.002256747 0.001884798 0.002939574 ------------------------------------------------------------------- Cartesian Forces: Max 0.053845724 RMS 0.013418547 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 = 0.000003837 at pt 33 Maximum DWI gradient std dev = 0.002939268 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23945 NET REACTION COORDINATE UP TO THIS POINT = 1.65527 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871225 -0.667052 0.465353 2 6 0 1.798899 -1.371558 -0.060621 3 6 0 0.707565 -0.672910 -0.615672 4 6 0 0.702554 0.746913 -0.613864 5 6 0 1.796890 1.447018 -0.060165 6 6 0 2.870152 0.743546 0.464879 7 1 0 3.720075 -1.198059 0.893641 8 1 0 1.788150 -2.459817 -0.041660 9 1 0 1.784935 2.535169 -0.042715 10 1 0 3.719323 1.275364 0.892288 11 6 0 -0.581074 1.369127 -0.893506 12 1 0 -1.034239 1.217060 -1.874590 13 1 0 -0.686660 2.415761 -0.619725 14 16 0 -1.663527 -0.051938 0.236308 15 8 0 -3.017379 -0.063824 -0.246322 16 8 0 -1.330434 -0.063393 1.639830 17 6 0 -0.579957 -1.308355 -0.893001 18 1 0 -1.004031 -1.163330 -1.894949 19 1 0 -0.653017 -2.369516 -0.651321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386672 0.000000 3 C 2.418693 1.409681 0.000000 4 C 2.804842 2.448666 1.419833 0.000000 5 C 2.428921 2.818576 2.447307 1.412197 0.000000 6 C 1.410599 2.428456 2.801914 2.421193 1.386519 7 H 1.089012 2.152124 3.410136 3.893703 3.406585 8 H 2.155022 1.088477 2.165684 3.433519 3.906888 9 H 3.419412 3.906793 3.432314 2.166938 1.088357 10 H 2.162065 3.406209 3.891068 3.413012 2.152297 11 C 4.232126 3.724154 2.430576 1.453634 2.520959 12 H 4.927257 4.244773 2.861947 2.197025 3.370506 13 H 4.831115 4.564469 3.388771 2.171406 2.723893 14 S 4.582008 3.717251 2.594909 2.638047 3.782756 15 O 5.962049 4.994115 3.792442 3.824956 5.049206 16 O 4.404286 3.794147 3.100361 3.141461 3.866714 17 C 3.763914 2.521072 1.462331 2.438622 3.732974 18 H 4.564529 3.356268 2.192400 2.864025 4.245645 19 H 4.070089 2.712331 2.175069 3.398692 4.573559 6 7 8 9 10 6 C 0.000000 7 H 2.162416 0.000000 8 H 3.418896 2.489811 0.000000 9 H 2.155286 4.307960 4.994987 0.000000 10 H 1.089312 2.473424 4.307351 2.490621 0.000000 11 C 3.761318 5.318292 4.582540 2.771551 4.657388 12 H 4.576199 6.008279 4.984469 3.611221 5.500488 13 H 4.077202 5.896549 5.498191 2.540863 4.795767 14 S 4.608609 5.543362 4.217727 4.320054 5.582751 15 O 5.985038 6.926710 5.373619 5.464288 6.962257 16 O 4.435829 5.229905 4.277361 4.391926 5.277418 17 C 4.237615 4.657739 2.767413 4.592208 5.324159 18 H 4.920798 5.485857 3.593303 4.988787 6.002166 19 H 4.832161 4.783634 2.517764 5.510894 5.897901 11 12 13 14 15 11 C 0.000000 12 H 1.091334 0.000000 13 H 1.086989 1.769853 0.000000 14 S 2.113672 2.542095 2.788655 0.000000 15 O 2.899618 2.867885 3.423451 1.437355 0.000000 16 O 3.005237 3.752125 3.415588 1.442553 2.530485 17 C 2.677483 2.747291 3.735653 2.007000 2.812131 18 H 2.755925 2.380669 3.812716 2.492465 2.824970 19 H 3.747170 3.808576 4.785499 2.679587 3.327229 16 17 18 19 16 O 0.000000 17 C 2.920339 0.000000 18 H 3.716324 1.097620 0.000000 19 H 3.320613 1.090785 1.767684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1638330 0.7387096 0.6825177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8891451545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000035 -0.000048 0.000277 Rot= 1.000000 -0.000004 0.000016 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381905457622E-01 A.U. after 17 cycles NFock= 16 Conv=0.20D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.90D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.03D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.08D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.40D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.24D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-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 0.003162952 0.003538162 -0.000437436 2 6 -0.000685953 -0.000094792 -0.005228031 3 6 0.004728390 -0.000145051 0.006011835 4 6 0.004564402 -0.000913826 0.006059320 5 6 -0.001670430 -0.000456381 -0.005304929 6 6 0.002842513 -0.003515270 -0.000514217 7 1 -0.000128362 -0.000134594 0.000219093 8 1 0.000077796 0.000013918 -0.000047083 9 1 -0.000046649 -0.000058944 -0.000042836 10 1 -0.000175339 0.000170521 0.000198428 11 6 -0.030610495 -0.029090038 0.029868098 12 1 0.002415199 0.001536742 -0.000586987 13 1 -0.003062942 -0.002634589 0.003619829 14 16 0.042763727 0.009766752 -0.054125246 15 8 0.006118314 0.000077587 0.005662920 16 8 -0.003863867 -0.000150762 -0.015277523 17 6 -0.026295914 0.021880513 0.027177036 18 1 0.002166838 -0.001624461 -0.000245504 19 1 -0.002300181 0.001834516 0.002993231 ------------------------------------------------------------------- Cartesian Forces: Max 0.054125246 RMS 0.013270556 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= -0.0009222516 Current lowest Hessian eigenvalue = 0.0001840731 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003271 at pt 33 Maximum DWI gradient std dev = 0.002483519 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23947 NET REACTION COORDINATE UP TO THIS POINT = 1.89474 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872541 -0.665659 0.465101 2 6 0 1.798700 -1.371671 -0.062788 3 6 0 0.709313 -0.673077 -0.613029 4 6 0 0.704201 0.746602 -0.611188 5 6 0 1.796258 1.446890 -0.062376 6 6 0 2.871326 0.742168 0.464590 7 1 0 3.719485 -1.198709 0.894692 8 1 0 1.788657 -2.459832 -0.041968 9 1 0 1.784788 2.534947 -0.043001 10 1 0 3.718483 1.276209 0.893234 11 6 0 -0.593805 1.356907 -0.880734 12 1 0 -1.023393 1.224420 -1.876868 13 1 0 -0.702139 2.402585 -0.601340 14 16 0 -1.656801 -0.050340 0.227710 15 8 0 -3.015368 -0.063773 -0.244593 16 8 0 -1.331582 -0.063409 1.634787 17 6 0 -0.590712 -1.299341 -0.881541 18 1 0 -0.994351 -1.171200 -1.895625 19 1 0 -0.664620 -2.360459 -0.636097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389336 0.000000 3 C 2.417018 1.406258 0.000000 4 C 2.802601 2.446579 1.419690 0.000000 5 C 2.428884 2.818562 2.445185 1.408611 0.000000 6 C 1.407827 2.428367 2.799729 2.419451 1.389279 7 H 1.089038 2.153160 3.407440 3.891509 3.407928 8 H 2.156613 1.088407 2.164159 3.432386 3.906782 9 H 3.418370 3.906693 3.431180 2.165336 1.088290 10 H 2.160964 3.407464 3.888913 3.410229 2.153432 11 C 4.232919 3.719980 2.427060 1.459434 2.527887 12 H 4.922958 4.242026 2.863574 2.194274 3.360403 13 H 4.830088 4.559522 3.384085 2.172595 2.728703 14 S 4.577107 3.710901 2.587110 2.629296 3.774846 15 O 5.960991 4.991884 3.792130 3.824435 5.046490 16 O 4.405170 3.793676 3.096712 3.137664 3.865844 17 C 3.769499 2.526832 1.467778 2.436345 3.729671 18 H 4.558668 3.346732 2.189897 2.865803 4.242959 19 H 4.073880 2.715572 2.176116 3.395309 4.569572 6 7 8 9 10 6 C 0.000000 7 H 2.161334 0.000000 8 H 3.417832 2.489149 0.000000 9 H 2.156912 4.308422 4.994780 0.000000 10 H 1.089317 2.474919 4.307764 2.490006 0.000000 11 C 3.767617 5.318626 4.576805 2.783394 4.663615 12 H 4.569883 6.003998 4.984796 3.600893 5.491952 13 H 4.082014 5.895607 5.491817 2.552267 4.800455 14 S 4.603055 5.537875 4.213022 4.312949 5.576408 15 O 5.983783 6.924182 5.372226 5.462188 6.959523 16 O 4.436525 5.229715 4.276709 4.390694 5.277085 17 C 4.238577 4.662932 2.777232 4.587801 5.324702 18 H 4.916813 5.477853 3.583538 4.989124 5.998195 19 H 4.831224 4.786790 2.526149 5.506030 5.897101 11 12 13 14 15 11 C 0.000000 12 H 1.092878 0.000000 13 H 1.087768 1.765857 0.000000 14 S 2.083015 2.540761 2.759628 0.000000 15 O 2.878711 2.879536 3.400180 1.438387 0.000000 16 O 2.981519 3.753026 3.387859 1.444232 2.523333 17 C 2.656250 2.747228 3.714187 1.981662 2.794868 18 H 2.753500 2.395869 3.812151 2.490726 2.834927 19 H 3.726080 3.810458 4.763318 2.658427 3.309692 16 17 18 19 16 O 0.000000 17 C 2.899711 0.000000 18 H 3.715473 1.098959 0.000000 19 H 3.298211 1.091639 1.763369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809945 0.7401961 0.6835809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1986778901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000080 -0.000051 0.000338 Rot= 1.000000 -0.000005 0.000006 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.441240255178E-01 A.U. after 17 cycles NFock= 16 Conv=0.19D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.78D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.36D-04 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.79D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=8.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.59D-07 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 49 RMS=1.93D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.10D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.15D-09 Max=9.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003007230 0.002977617 -0.000751277 2 6 -0.000215950 -0.000440245 -0.004920886 3 6 0.003409824 -0.000666168 0.006356195 4 6 0.003067609 -0.000513303 0.006473517 5 6 -0.001263906 -0.000136271 -0.005045968 6 6 0.002661401 -0.002929143 -0.000848682 7 1 -0.000104726 -0.000121580 0.000194371 8 1 0.000120317 -0.000018980 -0.000074396 9 1 -0.000013008 -0.000028963 -0.000069972 10 1 -0.000156899 0.000162792 0.000173274 11 6 -0.029052545 -0.028185108 0.029780823 12 1 0.001945678 0.001391299 -0.000088616 13 1 -0.003031748 -0.002563988 0.003611803 14 16 0.041144048 0.010192587 -0.053207558 15 8 0.006431219 0.000237401 0.005127915 16 8 -0.003301512 0.000054378 -0.016213467 17 6 -0.024088926 0.020349130 0.026363405 18 1 0.001714007 -0.001499778 0.000138757 19 1 -0.002272114 0.001738323 0.003000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.053207558 RMS 0.012863349 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 = 0.000002879 at pt 33 Maximum DWI gradient std dev = 0.002147404 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23947 NET REACTION COORDINATE UP TO THIS POINT = 2.13421 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873842 -0.664446 0.464696 2 6 0 1.798694 -1.371933 -0.064906 3 6 0 0.710590 -0.673448 -0.610130 4 6 0 0.705283 0.746416 -0.608211 5 6 0 1.795766 1.446890 -0.064559 6 6 0 2.872465 0.740984 0.464135 7 1 0 3.719001 -1.199306 0.895638 8 1 0 1.789400 -2.460010 -0.042447 9 1 0 1.784799 2.534863 -0.043459 10 1 0 3.717709 1.277043 0.894062 11 6 0 -0.606338 1.344670 -0.867529 12 1 0 -1.014494 1.231391 -1.876728 13 1 0 -0.717960 2.389318 -0.582275 14 16 0 -1.650111 -0.048609 0.218958 15 8 0 -3.013197 -0.063666 -0.242990 16 8 0 -1.332580 -0.063355 1.629261 17 6 0 -0.600910 -1.290709 -0.870028 18 1 0 -0.986468 -1.178867 -1.894463 19 1 0 -0.676440 -2.351598 -0.620237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391747 0.000000 3 C 2.415573 1.403254 0.000000 4 C 2.800769 2.445021 1.419875 0.000000 5 C 2.429012 2.818825 2.443581 1.405479 0.000000 6 C 1.405431 2.428433 2.797922 2.417981 1.391798 7 H 1.089073 2.154072 3.405056 3.889716 3.409276 8 H 2.158068 1.088348 2.162846 3.431700 3.906968 9 H 3.417574 3.906880 3.430496 2.163987 1.088233 10 H 2.160057 3.408711 3.887130 3.407799 2.154453 11 C 4.233559 3.715954 2.423500 1.464754 2.534820 12 H 4.918904 4.239578 2.865065 2.191340 3.350814 13 H 4.829355 4.555023 3.379655 2.173804 2.734048 14 S 4.572286 3.704865 2.578899 2.619954 3.767090 15 O 5.959781 4.989746 3.791202 3.823182 5.043782 16 O 4.405849 3.793080 3.092189 3.132874 3.864766 17 C 3.774599 2.532374 1.472613 2.434044 3.726565 18 H 4.553269 3.337916 2.187456 2.867610 4.240751 19 H 4.077753 2.719269 2.177187 3.392197 4.566081 6 7 8 9 10 6 C 0.000000 7 H 2.160449 0.000000 8 H 3.417019 2.488522 0.000000 9 H 2.158396 4.308951 4.994875 0.000000 10 H 1.089327 2.476349 4.308247 2.489417 0.000000 11 C 3.773571 5.318753 4.571205 2.795208 4.669599 12 H 4.563835 6.000023 4.985264 3.591093 5.483895 13 H 4.086947 5.894835 5.485824 2.564237 4.805402 14 S 4.597528 5.532574 4.208733 4.306019 5.570154 15 O 5.982350 6.921607 5.370998 5.460122 6.956686 16 O 4.436991 5.229442 4.276135 4.389394 5.276609 17 C 4.239352 4.667715 2.786707 4.583648 5.325020 18 H 4.913266 5.470514 3.574456 4.989782 5.994718 19 H 4.830596 4.790153 2.534948 5.501625 5.896498 11 12 13 14 15 11 C 0.000000 12 H 1.094489 0.000000 13 H 1.088632 1.761912 0.000000 14 S 2.052107 2.536594 2.730269 0.000000 15 O 2.857696 2.888094 3.376442 1.439314 0.000000 16 O 2.957012 3.750934 3.359205 1.445682 2.515909 17 C 2.635386 2.746905 3.693116 1.956918 2.778118 18 H 2.750879 2.410487 3.811283 2.486857 2.842300 19 H 3.705195 3.811937 4.741251 2.637432 3.292018 16 17 18 19 16 O 0.000000 17 C 2.878921 0.000000 18 H 3.712249 1.100287 0.000000 19 H 3.275183 1.092514 1.759281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1985608 0.7417594 0.6846239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5206803218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000119 -0.000056 0.000393 Rot= 1.000000 -0.000007 -0.000004 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.497945633808E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.67D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.00D-04 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.07D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.68D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.78D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.81D-08 Max=3.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.48D-09 Max=8.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002823304 0.002446244 -0.001066109 2 6 0.000207934 -0.000739517 -0.004565115 3 6 0.002267345 -0.001020040 0.006616814 4 6 0.001711378 -0.000301636 0.006853135 5 6 -0.000926519 0.000137026 -0.004729376 6 6 0.002442572 -0.002366309 -0.001195910 7 1 -0.000077869 -0.000103718 0.000161764 8 1 0.000158279 -0.000047879 -0.000105782 9 1 0.000015385 -0.000003033 -0.000102252 10 1 -0.000135397 0.000151465 0.000137443 11 6 -0.027072192 -0.026605843 0.029172472 12 1 0.001481864 0.001257119 0.000333659 13 1 -0.002922830 -0.002436842 0.003556907 14 16 0.038605607 0.010471732 -0.051203162 15 8 0.006518385 0.000401484 0.004439677 16 8 -0.002657260 0.000268250 -0.016763513 17 6 -0.021570720 0.018295243 0.025057192 18 1 0.001311146 -0.001406795 0.000432972 19 1 -0.002180413 0.001603050 0.002969182 ------------------------------------------------------------------- Cartesian Forces: Max 0.051203162 RMS 0.012223012 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 = 0.000002618 at pt 29 Maximum DWI gradient std dev = 0.001905978 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23948 NET REACTION COORDINATE UP TO THIS POINT = 2.37368 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875136 -0.663397 0.464116 2 6 0 1.798877 -1.372343 -0.066985 3 6 0 0.711446 -0.673983 -0.606937 4 6 0 0.705826 0.746285 -0.604868 5 6 0 1.795384 1.447006 -0.066724 6 6 0 2.873568 0.739981 0.463483 7 1 0 3.718646 -1.199829 0.896440 8 1 0 1.790394 -2.460350 -0.043145 9 1 0 1.784953 2.534905 -0.044142 10 1 0 3.717014 1.277859 0.894711 11 6 0 -0.618664 1.332530 -0.853868 12 1 0 -1.007525 1.238131 -1.874358 13 1 0 -0.733999 2.376047 -0.562397 14 16 0 -1.643510 -0.046730 0.210079 15 8 0 -3.010892 -0.063493 -0.241552 16 8 0 -1.333403 -0.063220 1.623246 17 6 0 -0.610522 -1.282593 -0.858488 18 1 0 -0.980158 -1.186615 -1.891746 19 1 0 -0.688353 -2.343020 -0.603616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393918 0.000000 3 C 2.414296 1.400629 0.000000 4 C 2.799257 2.443904 1.420281 0.000000 5 C 2.429292 2.819352 2.442407 1.402764 0.000000 6 C 1.403379 2.428636 2.796403 2.416717 1.394089 7 H 1.089115 2.154869 3.402927 3.888235 3.410624 8 H 2.159403 1.088301 2.161735 3.431374 3.907431 9 H 3.417011 3.907340 3.430178 2.162890 1.088183 10 H 2.159316 3.409938 3.885624 3.405666 2.155372 11 C 4.234082 3.712146 2.419972 1.469680 2.541718 12 H 4.915215 4.237579 2.866601 2.188399 3.341777 13 H 4.828851 4.550970 3.375497 2.175092 2.739815 14 S 4.567601 3.699195 2.570366 2.610056 3.759503 15 O 5.958455 4.987729 3.789724 3.821221 5.041078 16 O 4.406313 3.792343 3.086771 3.127019 3.863430 17 C 3.779220 2.537664 1.476917 2.431757 3.723706 18 H 4.548312 3.329758 2.185189 2.869617 4.239140 19 H 4.081623 2.723326 2.178333 3.389328 4.563059 6 7 8 9 10 6 C 0.000000 7 H 2.159739 0.000000 8 H 3.416440 2.487949 0.000000 9 H 2.159750 4.309536 4.995258 0.000000 10 H 1.089344 2.477690 4.308787 2.488869 0.000000 11 C 3.779182 5.318711 4.565827 2.806909 4.675320 12 H 4.558129 5.996472 4.986027 3.581794 5.476366 13 H 4.091904 5.894162 5.480230 2.576614 4.810477 14 S 4.592072 5.527517 4.204924 4.299282 5.564034 15 O 5.980762 6.919030 5.369976 5.458093 6.953779 16 O 4.437205 5.229085 4.275652 4.388004 5.275980 17 C 4.239965 4.672079 2.795764 4.579820 5.325147 18 H 4.910203 5.463783 3.565906 4.990912 5.991778 19 H 4.830205 4.793610 2.544029 5.497673 5.896016 11 12 13 14 15 11 C 0.000000 12 H 1.096140 0.000000 13 H 1.089581 1.758099 0.000000 14 S 2.021051 2.529866 2.700699 0.000000 15 O 2.836647 2.893745 3.352394 1.440134 0.000000 16 O 2.931734 3.746058 3.329617 1.446887 2.508275 17 C 2.615140 2.746572 3.672678 1.932940 2.761990 18 H 2.748447 2.424963 3.810555 2.481339 2.847529 19 H 3.684718 3.813306 4.719468 2.616749 3.274373 16 17 18 19 16 O 0.000000 17 C 2.858047 0.000000 18 H 3.707017 1.101574 0.000000 19 H 3.251537 1.093400 1.755478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2164731 0.7433937 0.6856356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8531993618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000152 -0.000062 0.000443 Rot= 1.000000 -0.000007 -0.000013 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551155138151E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.57D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.69D-04 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.91D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.75D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.89D-07 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.65D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.54D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.92D-09 Max=8.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002623778 0.001962184 -0.001374236 2 6 0.000578815 -0.000983671 -0.004175547 3 6 0.001304146 -0.001249780 0.006796054 4 6 0.000516981 -0.000232368 0.007189278 5 6 -0.000667269 0.000352022 -0.004367062 6 6 0.002197856 -0.001844391 -0.001547838 7 1 -0.000048119 -0.000081873 0.000121568 8 1 0.000191677 -0.000071926 -0.000140479 9 1 0.000037743 0.000017839 -0.000138564 10 1 -0.000111311 0.000137812 0.000091015 11 6 -0.024718009 -0.024383020 0.028057407 12 1 0.001048684 0.001144089 0.000671242 13 1 -0.002742190 -0.002256721 0.003458840 14 16 0.035243815 0.010554721 -0.048204952 15 8 0.006380788 0.000567075 0.003614400 16 8 -0.001954258 0.000485067 -0.016915004 17 6 -0.018819026 0.015795090 0.023318008 18 1 0.000967897 -0.001347077 0.000642878 19 1 -0.002031996 0.001434926 0.002902991 ------------------------------------------------------------------- Cartesian Forces: Max 0.048204952 RMS 0.011370988 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 = 0.000002440 at pt 29 Maximum DWI gradient std dev = 0.001747803 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 = 0.23947 NET REACTION COORDINATE UP TO THIS POINT = 2.61316 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876440 -0.662492 0.463330 2 6 0 1.799256 -1.372900 -0.069037 3 6 0 0.711922 -0.674662 -0.603394 4 6 0 0.705839 0.746152 -0.601075 5 6 0 1.795084 1.447228 -0.068880 6 6 0 2.874637 0.739149 0.462593 7 1 0 3.718452 -1.200254 0.897042 8 1 0 1.791668 -2.460851 -0.044125 9 1 0 1.785238 2.535063 -0.045117 10 1 0 3.716413 1.278659 0.895097 11 6 0 -0.630765 1.320631 -0.839720 12 1 0 -1.002437 1.244865 -1.869916 13 1 0 -0.750122 2.362874 -0.541512 14 16 0 -1.637056 -0.044693 0.201092 15 8 0 -3.008483 -0.063241 -0.240333 16 8 0 -1.334017 -0.062990 1.616726 17 6 0 -0.619507 -1.275155 -0.846939 18 1 0 -0.975191 -1.194783 -1.887698 19 1 0 -0.700236 -2.334820 -0.586047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395858 0.000000 3 C 2.413128 1.398345 0.000000 4 C 2.797989 2.443155 1.420829 0.000000 5 C 2.429711 2.820131 2.441590 1.400426 0.000000 6 C 1.401642 2.428956 2.795090 2.415600 1.396164 7 H 1.089164 2.155558 3.400997 3.886990 3.411966 8 H 2.160634 1.088263 2.160811 3.431339 3.908159 9 H 3.416664 3.908061 3.430163 2.162034 1.088139 10 H 2.158714 3.411131 3.884316 3.403770 2.156194 11 C 4.234525 3.708647 2.416579 1.474276 2.548522 12 H 4.911999 4.236194 2.868395 2.185607 3.333287 13 H 4.828508 4.547370 3.371650 2.176502 2.745881 14 S 4.563122 3.693960 2.561592 2.599628 3.752105 15 O 5.957059 4.985870 3.787751 3.818565 5.038369 16 O 4.406548 3.791446 3.080412 3.119994 3.861773 17 C 3.783359 2.542656 1.480746 2.429542 3.721155 18 H 4.543756 3.322168 2.183188 2.872018 4.238247 19 H 4.085398 2.727645 2.179590 3.386689 4.560478 6 7 8 9 10 6 C 0.000000 7 H 2.159178 0.000000 8 H 3.416078 2.487448 0.000000 9 H 2.160987 4.310170 4.995918 0.000000 10 H 1.089366 2.478915 4.309376 2.488370 0.000000 11 C 3.784440 5.318542 4.560785 2.818388 4.680738 12 H 4.552807 5.993451 4.987270 3.572903 5.469368 13 H 4.096778 5.893511 5.475072 2.589229 4.815527 14 S 4.586738 5.522783 4.201678 4.292768 5.558105 15 O 5.979049 6.916507 5.369215 5.456102 6.950836 16 O 4.437140 5.228647 4.275286 4.386496 5.275188 17 C 4.240441 4.675999 2.804309 4.576405 5.325116 18 H 4.907660 5.457571 3.557695 4.992676 5.989408 19 H 4.829974 4.797040 2.553262 5.494173 5.895575 11 12 13 14 15 11 C 0.000000 12 H 1.097809 0.000000 13 H 1.090616 1.754498 0.000000 14 S 1.989980 2.520868 2.671047 0.000000 15 O 2.815654 2.896706 3.328203 1.440837 0.000000 16 O 2.905701 3.738597 3.299052 1.447822 2.500501 17 C 2.595821 2.746565 3.653163 1.909924 2.746617 18 H 2.746669 2.439865 3.810485 2.474634 2.851048 19 H 3.664901 3.814943 4.698170 2.596517 3.256929 16 17 18 19 16 O 0.000000 17 C 2.837166 0.000000 18 H 3.700094 1.102791 0.000000 19 H 3.227243 1.094290 1.752021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2346631 0.7450946 0.6866013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1940624062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000179 -0.000070 0.000490 Rot= 1.000000 -0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600080826333E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.49D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.42D-04 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=5.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.19D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.49D-06 Max=3.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.53D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.30D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.47D-09 Max=8.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002420753 0.001537124 -0.001668542 2 6 0.000894012 -0.001167470 -0.003762271 3 6 0.000514800 -0.001391755 0.006891285 4 6 -0.000503596 -0.000263551 0.007466798 5 6 -0.000488080 0.000502054 -0.003965652 6 6 0.001939079 -0.001374505 -0.001896129 7 1 -0.000015422 -0.000056975 0.000073981 8 1 0.000220907 -0.000090703 -0.000177362 9 1 0.000053737 0.000033178 -0.000177337 10 1 -0.000084702 0.000123065 0.000034165 11 6 -0.022023327 -0.021548822 0.026440215 12 1 0.000666833 0.001060573 0.000920316 13 1 -0.002495436 -0.002027432 0.003319761 14 16 0.031145679 0.010381989 -0.044302866 15 8 0.006019272 0.000730841 0.002667470 16 8 -0.001215846 0.000698264 -0.016652294 17 6 -0.015905600 0.012933510 0.021207737 18 1 0.000690030 -0.001319606 0.000776229 19 1 -0.001833092 0.001240223 0.002804496 ------------------------------------------------------------------- Cartesian Forces: Max 0.044302866 RMS 0.010328204 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 = 0.000002302 at pt 29 Maximum DWI gradient std dev = 0.001673058 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 = 0.23947 NET REACTION COORDINATE UP TO THIS POINT = 2.85262 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877776 -0.661711 0.462289 2 6 0 1.799844 -1.373609 -0.071079 3 6 0 0.712042 -0.675482 -0.599421 4 6 0 0.705315 0.745968 -0.596715 5 6 0 1.794831 1.447541 -0.071037 6 6 0 2.875677 0.738476 0.461404 7 1 0 3.718471 -1.200548 0.897359 8 1 0 1.793273 -2.461519 -0.045473 9 1 0 1.785643 2.535323 -0.046471 10 1 0 3.715935 1.279448 0.895102 11 6 0 -0.642597 1.309177 -0.825044 12 1 0 -0.999138 1.251921 -1.863520 13 1 0 -0.766167 2.349936 -0.519355 14 16 0 -1.630826 -0.042495 0.192018 15 8 0 -3.006005 -0.062891 -0.239409 16 8 0 -1.334378 -0.062643 1.609673 17 6 0 -0.627805 -1.268599 -0.835387 18 1 0 -0.971318 -1.203794 -1.882484 19 1 0 -0.711944 -2.327112 -0.567271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397576 0.000000 3 C 2.412016 1.396366 0.000000 4 C 2.796897 2.442722 1.421469 0.000000 5 C 2.430257 2.821155 2.441076 1.398423 0.000000 6 C 1.400189 2.429374 2.793912 2.414569 1.398033 7 H 1.089220 2.156143 3.399214 3.885909 3.413292 8 H 2.161777 1.088231 2.160057 3.431544 3.909144 9 H 3.416521 3.909035 3.430400 2.161404 1.088098 10 H 2.158225 3.412276 3.883134 3.402051 2.156924 11 C 4.234932 3.705580 2.413468 1.478582 2.555137 12 H 4.909363 4.235629 2.870709 2.183105 3.325286 13 H 4.828247 4.544244 3.368185 2.178063 2.752094 14 S 4.558944 3.689252 2.552661 2.588693 3.744935 15 O 5.955656 4.984225 3.785333 3.815208 5.035651 16 O 4.406541 3.790369 3.073028 3.111646 3.859714 17 C 3.787000 2.547287 1.484135 2.427479 3.718980 18 H 4.539530 3.315020 2.181528 2.875043 4.238219 19 H 4.088966 2.732115 2.180975 3.384274 4.558309 6 7 8 9 10 6 C 0.000000 7 H 2.158743 0.000000 8 H 3.415917 2.487039 0.000000 9 H 2.162122 4.310844 4.996848 0.000000 10 H 1.089394 2.479999 4.310005 2.487933 0.000000 11 C 3.789314 5.318299 4.556242 2.829480 4.685786 12 H 4.547867 5.991068 4.989238 3.564239 5.462845 13 H 4.101430 5.892792 5.470412 2.601869 4.820361 14 S 4.581600 5.518475 4.199111 4.286524 5.552452 15 O 5.977249 6.914121 5.368808 5.454157 6.947911 16 O 4.436764 5.228144 4.275080 4.384834 5.274228 17 C 4.240802 4.679439 2.812230 4.573505 5.324962 18 H 4.905670 5.451757 3.549569 4.995275 5.987639 19 H 4.829806 4.800298 2.562509 5.491125 5.895077 11 12 13 14 15 11 C 0.000000 12 H 1.099470 0.000000 13 H 1.091739 1.751198 0.000000 14 S 1.959089 2.509936 2.641480 0.000000 15 O 2.794859 2.897237 3.304085 1.441409 0.000000 16 O 2.878940 3.728744 3.267440 1.448459 2.492677 17 C 2.577840 2.747357 3.634945 1.888106 2.732171 18 H 2.746136 2.455946 3.811720 2.467210 2.853298 19 H 3.646074 3.817358 4.677608 2.576885 3.239893 16 17 18 19 16 O 0.000000 17 C 2.816362 0.000000 18 H 3.691774 1.103908 0.000000 19 H 3.202237 1.095178 1.748972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2530380 0.7468579 0.6875002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5404554812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000198 -0.000078 0.000537 Rot= 1.000000 -0.000008 -0.000033 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644025617340E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.41D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.18D-04 Max=8.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.86D-05 Max=5.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.09D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.27D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=9.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.42D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.10D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=8.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002226512 0.001177725 -0.001942109 2 6 0.001153112 -0.001287566 -0.003331972 3 6 -0.000110436 -0.001473005 0.006895889 4 6 -0.001341315 -0.000359158 0.007663643 5 6 -0.000384853 0.000583723 -0.003527643 6 6 0.001679203 -0.000962793 -0.002231314 7 1 0.000020459 -0.000029963 0.000019039 8 1 0.000246474 -0.000103826 -0.000214890 9 1 0.000063273 0.000042679 -0.000216409 10 1 -0.000055363 0.000108347 -0.000032812 11 6 -0.019018497 -0.018150041 0.024325023 12 1 0.000353303 0.001012830 0.001080420 13 1 -0.002188234 -0.001753954 0.003140348 14 16 0.026407397 0.009885897 -0.039600292 15 8 0.005435440 0.000888155 0.001615267 16 8 -0.000468413 0.000899615 -0.015957828 17 6 -0.012908210 0.009815323 0.018799454 18 1 0.000479889 -0.001320047 0.000842272 19 1 -0.001589742 0.001026060 0.002673914 ------------------------------------------------------------------- Cartesian Forces: Max 0.039600292 RMS 0.009120064 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 = 0.000002169 at pt 29 Maximum DWI gradient std dev = 0.001696449 at pt 36 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 = 0.23944 NET REACTION COORDINATE UP TO THIS POINT = 3.09207 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879184 -0.661031 0.460927 2 6 0 1.800670 -1.374478 -0.073127 3 6 0 0.711816 -0.676460 -0.594904 4 6 0 0.704223 0.745683 -0.591629 5 6 0 1.794589 1.447932 -0.073205 6 6 0 2.876700 0.737958 0.459830 7 1 0 3.718788 -1.200668 0.897260 8 1 0 1.795300 -2.462363 -0.047307 9 1 0 1.786156 2.535673 -0.048319 10 1 0 3.715631 1.280240 0.894542 11 6 0 -0.654069 1.298469 -0.809800 12 1 0 -0.997488 1.259786 -1.855249 13 1 0 -0.781901 2.337435 -0.495564 14 16 0 -1.624935 -0.040148 0.182881 15 8 0 -3.003512 -0.062414 -0.238894 16 8 0 -1.334425 -0.062152 1.602053 17 6 0 -0.635321 -1.263198 -0.823828 18 1 0 -0.968259 -1.214202 -1.876217 19 1 0 -0.723281 -2.320051 -0.546930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399075 0.000000 3 C 2.410913 1.394662 0.000000 4 C 2.795921 2.442565 1.422167 0.000000 5 C 2.430919 2.822416 2.440821 1.396716 0.000000 6 C 1.398992 2.429870 2.792806 2.413563 1.399698 7 H 1.089279 2.156626 3.397533 3.884930 3.414590 8 H 2.162846 1.088205 2.159456 3.431952 3.910380 9 H 3.416571 3.910256 3.430854 2.160979 1.088058 10 H 2.157822 3.413354 3.882013 3.400447 2.157558 11 C 4.235359 3.703117 2.410843 1.482608 2.561413 12 H 4.907422 4.236153 2.873889 2.181022 3.317646 13 H 4.827962 4.541632 3.365208 2.179786 2.758243 14 S 4.555206 3.685207 2.543668 2.577280 3.738062 15 O 5.954344 4.982886 3.782520 3.811134 5.032929 16 O 4.406283 3.789096 3.064490 3.101762 3.857146 17 C 3.790112 2.551468 1.487093 2.425674 3.717274 18 H 4.535533 3.308140 2.180271 2.878977 4.239238 19 H 4.092173 2.736590 2.182474 3.382083 4.556509 6 7 8 9 10 6 C 0.000000 7 H 2.158409 0.000000 8 H 3.415943 2.486742 0.000000 9 H 2.163165 4.311546 4.998044 0.000000 10 H 1.089426 2.480911 4.310664 2.487564 0.000000 11 C 3.793740 5.318047 4.552434 2.839933 4.690351 12 H 4.543262 5.989441 4.992265 3.555496 5.456671 13 H 4.105663 5.891887 5.466348 2.614238 4.824713 14 S 4.576776 5.514755 4.197394 4.280637 5.547210 15 O 5.975426 6.912003 5.368897 5.452274 6.945091 16 O 4.436038 5.227611 4.275112 4.382973 5.273107 17 C 4.241073 4.682341 2.819379 4.571256 5.324722 18 H 4.904259 5.446170 3.541197 4.998957 5.986499 19 H 4.829580 4.803194 2.571600 5.488527 5.894393 11 12 13 14 15 11 C 0.000000 12 H 1.101089 0.000000 13 H 1.092948 1.748299 0.000000 14 S 1.928703 2.497497 2.612259 0.000000 15 O 2.774495 2.895678 3.280352 1.441827 0.000000 16 O 2.851528 3.716717 3.234702 1.448769 2.484943 17 C 2.561774 2.749626 3.618536 1.867793 2.718889 18 H 2.747631 2.474249 3.815109 2.459575 2.854767 19 H 3.628715 3.821271 4.658138 2.558039 3.223548 16 17 18 19 16 O 0.000000 17 C 2.795740 0.000000 18 H 3.682345 1.104885 0.000000 19 H 3.176434 1.096059 1.746402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2714548 0.7486764 0.6883008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8881724117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000206 -0.000085 0.000583 Rot= 1.000000 -0.000008 -0.000044 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.682423573614E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.57D-05 Max=4.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.08D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.18D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.33D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.93D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.81D-09 Max=7.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002054025 0.000886900 -0.002188209 2 6 0.001356240 -0.001340632 -0.002889274 3 6 -0.000582316 -0.001509979 0.006800069 4 6 -0.001984746 -0.000488136 0.007749399 5 6 -0.000347481 0.000595807 -0.003052848 6 6 0.001433707 -0.000611953 -0.002541693 7 1 0.000059965 -0.000001977 -0.000043176 8 1 0.000268647 -0.000110830 -0.000250890 9 1 0.000066374 0.000046134 -0.000252727 10 1 -0.000022738 0.000094715 -0.000109101 11 6 -0.015748248 -0.014271894 0.021730201 12 1 0.000121646 0.001003819 0.001153933 13 1 -0.001827395 -0.001444166 0.002920192 14 16 0.021158910 0.008999526 -0.034236375 15 8 0.004635117 0.001032166 0.000478409 16 8 0.000254030 0.001078063 -0.014816872 17 6 -0.009923089 0.006580703 0.016187781 18 1 0.000336459 -0.001339701 0.000851695 19 1 -0.001309106 0.000801437 0.002509488 ------------------------------------------------------------------- Cartesian Forces: Max 0.034236375 RMS 0.007783780 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 = 0.000002004 at pt 29 Maximum DWI gradient std dev = 0.001850138 at pt 36 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 = 0.23940 NET REACTION COORDINATE UP TO THIS POINT = 3.33147 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880729 -0.660427 0.459137 2 6 0 1.801785 -1.375519 -0.075198 3 6 0 0.711235 -0.677629 -0.589683 4 6 0 0.702507 0.745241 -0.585610 5 6 0 1.794314 1.448376 -0.075381 6 6 0 2.877732 0.737595 0.457741 7 1 0 3.719548 -1.200551 0.896531 8 1 0 1.797885 -2.463397 -0.049789 9 1 0 1.786762 2.536091 -0.050812 10 1 0 3.715593 1.281057 0.893133 11 6 0 -0.665000 1.288969 -0.793978 12 1 0 -0.997248 1.269182 -1.845158 13 1 0 -0.796933 2.325685 -0.469680 14 16 0 -1.619561 -0.037695 0.173725 15 8 0 -3.001096 -0.061773 -0.238970 16 8 0 -1.334077 -0.061477 1.593848 17 6 0 -0.641920 -1.259319 -0.812243 18 1 0 -0.965677 -1.226726 -1.868955 19 1 0 -0.733939 -2.313851 -0.524574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400353 0.000000 3 C 2.409776 1.393214 0.000000 4 C 2.795005 2.442654 1.422903 0.000000 5 C 2.431678 2.823905 2.440792 1.395269 0.000000 6 C 1.398026 2.430419 2.791714 2.412518 1.401150 7 H 1.089342 2.157009 3.395914 3.883992 3.415839 8 H 2.163852 1.088182 2.158996 3.432538 3.911859 9 H 3.416803 3.911715 3.431493 2.160732 1.088019 10 H 2.157478 3.414340 3.880897 3.398892 2.158084 11 C 4.235874 3.701509 2.408997 1.486314 2.567103 12 H 4.906309 4.238135 2.878403 2.179482 3.310142 13 H 4.827500 4.539588 3.362866 2.181642 2.764001 14 S 4.552127 3.682030 2.534742 2.565458 3.731622 15 O 5.953284 4.982009 3.779375 3.806324 5.030235 16 O 4.405780 3.787618 3.054628 3.090065 3.853935 17 C 3.792642 2.555080 1.489606 2.424275 3.716156 18 H 4.531616 3.301295 2.179467 2.884175 4.241536 19 H 4.094792 2.740858 2.184031 3.380111 4.555019 6 7 8 9 10 6 C 0.000000 7 H 2.158148 0.000000 8 H 3.416139 2.486582 0.000000 9 H 2.164123 4.312264 4.999501 0.000000 10 H 1.089462 2.481613 4.311339 2.487274 0.000000 11 C 3.797599 5.317875 4.549711 2.849341 4.694252 12 H 4.538876 5.988707 4.996825 3.546188 5.450619 13 H 4.109172 5.890626 5.463030 2.625871 4.828188 14 S 4.572459 5.511876 4.196776 4.275258 5.542610 15 O 5.973693 6.910372 5.369712 5.450494 6.942533 16 O 4.434928 5.227129 4.275506 4.380856 5.271866 17 C 4.241282 4.684631 2.825560 4.569837 5.324447 18 H 4.903454 5.440582 3.532138 5.004034 5.986016 19 H 4.829123 4.805468 2.580294 5.486377 5.893351 11 12 13 14 15 11 C 0.000000 12 H 1.102615 0.000000 13 H 1.094237 1.745928 0.000000 14 S 1.899388 2.484167 2.583844 0.000000 15 O 2.754974 2.892522 3.257532 1.442059 0.000000 16 O 2.823665 3.702819 3.200814 1.448729 2.477534 17 C 2.548458 2.754357 3.604668 1.849399 2.707114 18 H 2.752218 2.496221 3.821788 2.452326 2.856028 19 H 3.613537 3.827715 4.640288 2.540243 3.208337 16 17 18 19 16 O 0.000000 17 C 2.775460 0.000000 18 H 3.672129 1.105677 0.000000 19 H 3.149772 1.096932 1.744393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2896707 0.7505335 0.6889532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2302251340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000196 -0.000092 0.000629 Rot= 1.000000 -0.000008 -0.000056 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714921965952E-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=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.28D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.40D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.26D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.93D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.81D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.25D-07 Max=1.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.52D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001917944 0.000664562 -0.002400148 2 6 0.001502285 -0.001322219 -0.002438623 3 6 -0.000910090 -0.001507721 0.006592151 4 6 -0.002416022 -0.000622522 0.007683370 5 6 -0.000358243 0.000539644 -0.002540790 6 6 0.001223165 -0.000322578 -0.002811489 7 1 0.000103407 0.000025430 -0.000112274 8 1 0.000286965 -0.000111025 -0.000282111 9 1 0.000063151 0.000043422 -0.000281792 10 1 0.000013881 0.000083080 -0.000192708 11 6 -0.012299749 -0.010080609 0.018715394 12 1 -0.000018871 0.001030811 0.001146938 13 1 -0.001424091 -0.001112087 0.002658652 14 16 0.015603334 0.007680581 -0.028421475 15 8 0.003636921 0.001152444 -0.000711675 16 8 0.000902314 0.001218323 -0.013230378 17 6 -0.007079106 0.003425506 0.013501794 18 1 0.000254766 -0.001363890 0.000817108 19 1 -0.001001959 0.000578845 0.002308056 ------------------------------------------------------------------- Cartesian Forces: Max 0.028421475 RMS 0.006380179 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 = 0.000001767 at pt 33 Maximum DWI gradient std dev = 0.002187270 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23931 NET REACTION COORDINATE UP TO THIS POINT = 3.57078 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882513 -0.659868 0.456766 2 6 0 1.803260 -1.376739 -0.077298 3 6 0 0.710275 -0.679034 -0.583559 4 6 0 0.700103 0.744582 -0.578410 5 6 0 1.793958 1.448837 -0.077534 6 6 0 2.878821 0.737397 0.454958 7 1 0 3.720993 -1.200111 0.894819 8 1 0 1.801226 -2.464628 -0.053126 9 1 0 1.787433 2.536545 -0.054114 10 1 0 3.715988 1.281938 0.890436 11 6 0 -0.675050 1.281378 -0.777658 12 1 0 -0.998005 1.281136 -1.833327 13 1 0 -0.810582 2.315180 -0.441225 14 16 0 -1.614988 -0.035242 0.164648 15 8 0 -2.998915 -0.060917 -0.239920 16 8 0 -1.333237 -0.060571 1.585101 17 6 0 -0.647407 -1.257436 -0.800608 18 1 0 -0.963149 -1.242236 -1.860710 19 1 0 -0.743419 -2.308819 -0.499724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401397 0.000000 3 C 2.408580 1.392016 0.000000 4 C 2.794097 2.442964 1.423662 0.000000 5 C 2.432502 2.825591 2.440956 1.394048 0.000000 6 C 1.397272 2.430988 2.790589 2.411371 1.402363 7 H 1.089404 2.157292 3.394340 3.883041 3.416996 8 H 2.164793 1.088160 2.158675 3.433282 3.913548 9 H 3.417200 3.913385 3.432277 2.160626 1.087980 10 H 2.157166 3.415202 3.879740 3.397325 2.158476 11 C 4.236566 3.701096 2.408322 1.489596 2.571813 12 H 4.906164 4.242054 2.884859 2.178596 3.302422 13 H 4.826619 4.538158 3.361337 2.183522 2.768836 14 S 4.550056 3.680024 2.526090 2.553412 3.725864 15 O 5.952756 4.981839 3.776010 3.800808 5.027660 16 O 4.405093 3.785958 3.043275 3.076284 3.849937 17 C 3.794523 2.557964 1.491629 2.423475 3.715778 18 H 4.527578 3.294187 2.179142 2.891046 4.245378 19 H 4.096498 2.744593 2.185510 3.378343 4.553735 6 7 8 9 10 6 C 0.000000 7 H 2.157932 0.000000 8 H 3.416479 2.486586 0.000000 9 H 2.164997 4.312972 5.001192 0.000000 10 H 1.089502 2.482058 4.312005 2.487074 0.000000 11 C 3.800692 5.317910 4.548566 2.857059 4.697207 12 H 4.534499 5.989016 5.003555 3.535578 5.444319 13 H 4.111476 5.888757 5.460653 2.636008 4.830191 14 S 4.568979 5.510242 4.197602 4.270646 5.539047 15 O 5.972265 6.909599 5.371599 5.448895 6.940525 16 O 4.433442 5.226880 4.276463 4.378427 5.270632 17 C 4.241472 4.686222 2.830520 4.569462 5.324215 18 H 4.903265 5.434694 3.521842 5.010856 5.986200 19 H 4.828196 4.806762 2.588232 5.484645 5.891722 11 12 13 14 15 11 C 0.000000 12 H 1.103964 0.000000 13 H 1.095583 1.744225 0.000000 14 S 1.872142 2.470917 2.557076 0.000000 15 O 2.737018 2.888546 3.236535 1.442078 0.000000 16 O 2.795830 3.687575 3.165969 1.448347 2.470867 17 C 2.539068 2.762929 3.594352 1.833492 2.697336 18 H 2.761273 2.523762 3.833200 2.446182 2.857765 19 H 3.601587 3.838110 4.624856 2.523920 3.194968 16 17 18 19 16 O 0.000000 17 C 2.755804 0.000000 18 H 3.661545 1.106228 0.000000 19 H 3.122338 1.097796 1.743032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3072558 0.7523869 0.6893785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5544255846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000159 -0.000093 0.000672 Rot= 1.000000 -0.000008 -0.000069 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741520538159E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.22D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.26D-05 Max=4.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.67D-06 Max=1.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.52D-07 Max=6.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.19D-07 Max=1.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=2.66D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.25D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001834958 0.000507572 -0.002571741 2 6 0.001587538 -0.001227232 -0.001987443 3 6 -0.001099729 -0.001460059 0.006262287 4 6 -0.002610526 -0.000734940 0.007416549 5 6 -0.000388893 0.000422042 -0.001996116 6 6 0.001076122 -0.000094551 -0.003018958 7 1 0.000150305 0.000049905 -0.000186800 8 1 0.000299469 -0.000103522 -0.000303533 9 1 0.000054035 0.000034783 -0.000296993 10 1 0.000054891 0.000074053 -0.000279070 11 6 -0.008847753 -0.005890778 0.015429374 12 1 -0.000066836 0.001080727 0.001072008 13 1 -0.001000148 -0.000782976 0.002357518 14 16 0.010076750 0.005964309 -0.022489406 15 8 0.002492195 0.001233714 -0.001899969 16 8 0.001400955 0.001300165 -0.011247368 17 6 -0.004550041 0.000621277 0.010918502 18 1 0.000224079 -0.001370437 0.000753756 19 1 -0.000687369 0.000375949 0.002067403 ------------------------------------------------------------------- Cartesian Forces: Max 0.022489406 RMS 0.005010121 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 = 0.000001412 at pt 33 Maximum DWI gradient std dev = 0.002769271 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23913 NET REACTION COORDINATE UP TO THIS POINT = 3.80991 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884694 -0.659318 0.453614 2 6 0 1.805176 -1.378111 -0.079398 3 6 0 0.708921 -0.680702 -0.576350 4 6 0 0.697003 0.743646 -0.569849 5 6 0 1.793489 1.449249 -0.079570 6 6 0 2.880071 0.737383 0.451273 7 1 0 3.723484 -1.199254 0.891593 8 1 0 1.805532 -2.466025 -0.057498 9 1 0 1.788115 2.536969 -0.058316 10 1 0 3.717095 1.282937 0.885857 11 6 0 -0.683663 1.276604 -0.761150 12 1 0 -0.999052 1.296844 -1.820004 13 1 0 -0.821765 2.306604 -0.410015 14 16 0 -1.611635 -0.032995 0.155869 15 8 0 -2.997235 -0.059796 -0.242141 16 8 0 -1.331846 -0.059398 1.576037 17 6 0 -0.651552 -1.258034 -0.788932 18 1 0 -0.960186 -1.261480 -1.851499 19 1 0 -0.750985 -2.305317 -0.472185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402185 0.000000 3 C 2.407336 1.391084 0.000000 4 C 2.793166 2.443449 1.424413 0.000000 5 C 2.433324 2.827384 2.441263 1.393029 0.000000 6 C 1.396711 2.431527 2.789420 2.410086 1.403285 7 H 1.089461 2.157480 3.392837 3.882043 3.417983 8 H 2.165645 1.088135 2.158504 3.434142 3.915355 9 H 3.417720 3.915174 3.433137 2.160602 1.087941 10 H 2.156868 3.415893 3.878535 3.395714 2.158697 11 C 4.237524 3.702244 2.409250 1.492273 2.575003 12 H 4.907075 4.248386 2.893879 2.178420 3.294028 13 H 4.824975 4.537317 3.360754 2.185186 2.771967 14 S 4.549495 3.679576 2.518065 2.541584 3.721202 15 O 5.953200 4.982729 3.772640 3.794774 5.025403 16 O 4.404424 3.784227 3.030432 3.060382 3.845096 17 C 3.795710 2.559954 1.493114 2.423493 3.716288 18 H 4.523189 3.286513 2.179272 2.899902 4.250942 19 H 4.096899 2.747354 2.186676 3.376742 4.552500 6 7 8 9 10 6 C 0.000000 7 H 2.157728 0.000000 8 H 3.416915 2.486770 0.000000 9 H 2.165770 4.313623 5.003025 0.000000 10 H 1.089542 2.482205 4.312622 2.486971 0.000000 11 C 3.802752 5.318306 4.549559 2.862199 4.698866 12 H 4.529822 5.990459 5.013112 3.522748 5.437271 13 H 4.111917 5.885959 5.459390 2.643527 4.829951 14 S 4.566855 5.510440 4.200261 4.267187 5.537140 15 O 5.971519 6.910267 5.374998 5.447619 6.939564 16 O 4.431726 5.227246 4.278251 4.375659 5.269727 17 C 4.241716 4.687063 2.833989 4.570320 5.324145 18 H 4.903650 5.428184 3.509780 5.019649 5.986997 19 H 4.826527 4.806677 2.594912 5.483252 5.889277 11 12 13 14 15 11 C 0.000000 12 H 1.105012 0.000000 13 H 1.096936 1.743306 0.000000 14 S 1.848541 2.459228 2.533346 0.000000 15 O 2.721755 2.884936 3.218804 1.441880 0.000000 16 O 2.769022 3.671953 3.130902 1.447707 2.465622 17 C 2.534993 2.776916 3.588760 1.820750 2.690165 18 H 2.776184 2.558813 3.850748 2.441943 2.860708 19 H 3.594189 3.854052 4.612883 2.509705 3.184482 16 17 18 19 16 O 0.000000 17 C 2.737263 0.000000 18 H 3.651183 1.106487 0.000000 19 H 3.094635 1.098644 1.742374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3235101 0.7541405 0.6894648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8409297210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000081 -0.000086 0.000702 Rot= 1.000000 -0.000009 -0.000085 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762742051646E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=6.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.15D-05 Max=4.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.23D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.15D-07 Max=1.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.56D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.98D-09 Max=6.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001820742 0.000408318 -0.002699372 2 6 0.001607014 -0.001055601 -0.001551058 3 6 -0.001155440 -0.001354999 0.005812433 4 6 -0.002549298 -0.000798636 0.006910015 5 6 -0.000398965 0.000262277 -0.001439188 6 6 0.001027383 0.000072117 -0.003138165 7 1 0.000198022 0.000068037 -0.000262722 8 1 0.000302052 -0.000087807 -0.000308100 9 1 0.000040451 0.000021414 -0.000289960 10 1 0.000099139 0.000067532 -0.000359158 11 6 -0.005699576 -0.002218411 0.012167922 12 1 -0.000036685 0.001124226 0.000952352 13 1 -0.000596976 -0.000497036 0.002027124 14 16 0.005097990 0.004047491 -0.016937115 15 8 0.001317442 0.001257185 -0.002991038 16 8 0.001642114 0.001301989 -0.009023920 17 6 -0.002542838 -0.001501048 0.008658285 18 1 0.000225555 -0.001331902 0.000678999 19 1 -0.000398126 0.000214854 0.001792667 ------------------------------------------------------------------- Cartesian Forces: Max 0.016937115 RMS 0.003819428 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 = 0.000000904 at pt 33 Maximum DWI gradient std dev = 0.003604606 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23887 NET REACTION COORDINATE UP TO THIS POINT = 4.04878 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887467 -0.658738 0.449502 2 6 0 1.807562 -1.379529 -0.081404 3 6 0 0.707227 -0.682585 -0.568059 4 6 0 0.693380 0.742424 -0.560051 5 6 0 1.792933 1.449523 -0.081306 6 6 0 2.881661 0.737566 0.446553 7 1 0 3.727430 -1.197947 0.886242 8 1 0 1.810857 -2.467472 -0.062850 9 1 0 1.788719 2.537273 -0.063201 10 1 0 3.719283 1.284094 0.878851 11 6 0 -0.690208 1.275324 -0.745056 12 1 0 -0.999438 1.316950 -1.805751 13 1 0 -0.829284 2.300529 -0.376721 14 16 0 -1.609931 -0.031226 0.147740 15 8 0 -2.996374 -0.058403 -0.246033 16 8 0 -1.330036 -0.057976 1.567164 17 6 0 -0.654238 -1.261246 -0.777295 18 1 0 -0.956397 -1.284353 -1.841434 19 1 0 -0.755915 -2.303561 -0.442578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402710 0.000000 3 C 2.406127 1.390432 0.000000 4 C 2.792216 2.444010 1.425099 0.000000 5 C 2.434035 2.829090 2.441634 1.392194 0.000000 6 C 1.396319 2.431978 2.788267 2.408702 1.403868 7 H 1.089507 2.157592 3.391492 3.881012 3.418702 8 H 2.166359 1.088106 2.158484 3.435024 3.917079 9 H 3.418274 3.916889 3.433947 2.160581 1.087908 10 H 2.156584 3.416380 3.877352 3.394102 2.158724 11 C 4.238789 3.705069 2.411962 1.494165 2.576219 12 H 4.908925 4.257184 2.905637 2.178872 3.284604 13 H 4.822256 4.536849 3.361019 2.186278 2.772636 14 S 4.550981 3.680990 2.511146 2.530760 3.718140 15 O 5.955146 4.985006 3.769610 3.788696 5.023788 16 O 4.404250 3.782698 3.016579 3.043007 3.839654 17 C 3.796278 2.560999 1.494059 2.424451 3.717703 18 H 4.518305 3.278145 2.179737 2.910590 4.258045 19 H 4.095789 2.748763 2.187257 3.375245 4.551131 6 7 8 9 10 6 C 0.000000 7 H 2.157513 0.000000 8 H 3.417364 2.487111 0.000000 9 H 2.166406 4.314152 5.004793 0.000000 10 H 1.089580 2.482065 4.313135 2.486965 0.000000 11 C 3.803599 5.319185 4.552939 2.864004 4.699017 12 H 4.524543 5.992896 5.025664 3.507062 5.429041 13 H 4.109958 5.882011 5.459184 2.647316 4.826911 14 S 4.566698 5.513079 4.204929 4.265267 5.537609 15 O 5.971980 6.913042 5.380208 5.446841 6.940296 16 O 4.430243 5.228877 4.281101 4.372646 5.269777 17 C 4.242126 4.687257 2.835860 4.572386 5.324402 18 H 4.904461 5.420878 3.495830 5.030169 5.988226 19 H 4.824000 4.805053 2.599880 5.482040 5.885987 11 12 13 14 15 11 C 0.000000 12 H 1.105635 0.000000 13 H 1.098207 1.743132 0.000000 14 S 1.830314 2.450797 2.514270 0.000000 15 O 2.710398 2.883066 3.205920 1.441534 0.000000 16 O 2.744709 3.657358 3.097093 1.447003 2.462593 17 C 2.537030 2.797137 3.588502 1.811626 2.686014 18 H 2.797293 2.601903 3.874651 2.440133 2.865268 19 H 3.592246 3.876292 4.605146 2.498265 3.177896 16 17 18 19 16 O 0.000000 17 C 2.720487 0.000000 18 H 3.641723 1.106448 0.000000 19 H 3.067789 1.099452 1.742348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3376306 0.7556284 0.6890994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0659728877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000039 -0.000065 0.000701 Rot= 1.000000 -0.000012 -0.000100 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779652929069E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.40D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.08D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.94D-06 Max=9.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.17D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.12D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.73D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878596 0.000352397 -0.002786054 2 6 0.001562694 -0.000825906 -0.001154626 3 6 -0.001090155 -0.001191368 0.005272024 4 6 -0.002256003 -0.000795940 0.006183634 5 6 -0.000346719 0.000097724 -0.000915177 6 6 0.001099617 0.000178812 -0.003153328 7 1 0.000240686 0.000076451 -0.000332381 8 1 0.000289940 -0.000065613 -0.000289215 9 1 0.000025678 0.000006560 -0.000254987 10 1 0.000142287 0.000062262 -0.000420063 11 6 -0.003233433 0.000354463 0.009340463 12 1 0.000033898 0.001119599 0.000820381 13 1 -0.000273219 -0.000296504 0.001692732 14 16 0.001254454 0.002308996 -0.012315893 15 8 0.000302600 0.001210395 -0.003856298 16 8 0.001518164 0.001214855 -0.006853717 17 6 -0.001206879 -0.002689420 0.006909650 18 1 0.000233843 -0.001229504 0.000607303 19 1 -0.000176049 0.000111740 0.001505551 ------------------------------------------------------------------- Cartesian Forces: Max 0.012315893 RMS 0.002938631 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 = 0.000000366 at pt 33 Maximum DWI gradient std dev = 0.004608777 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23872 NET REACTION COORDINATE UP TO THIS POINT = 4.28750 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891013 -0.658106 0.444353 2 6 0 1.810355 -1.380824 -0.083186 3 6 0 0.705354 -0.684545 -0.558963 4 6 0 0.689633 0.740990 -0.549533 5 6 0 1.792424 1.449594 -0.082545 6 6 0 2.883839 0.737929 0.440848 7 1 0 3.733080 -1.196301 0.878362 8 1 0 1.816929 -2.468781 -0.068699 9 1 0 1.789169 2.537377 -0.068120 10 1 0 3.722854 1.285409 0.869302 11 6 0 -0.694478 1.277212 -0.729943 12 1 0 -0.998444 1.340610 -1.791271 13 1 0 -0.832796 2.296789 -0.342879 14 16 0 -1.610001 -0.030097 0.140571 15 8 0 -2.996493 -0.056814 -0.251754 16 8 0 -1.328274 -0.056412 1.559080 17 6 0 -0.655671 -1.266461 -0.765774 18 1 0 -0.951759 -1.309417 -1.830732 19 1 0 -0.758153 -2.303281 -0.412349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403011 0.000000 3 C 2.405087 1.390034 0.000000 4 C 2.791300 2.444503 1.425654 0.000000 5 C 2.434526 2.830475 2.441976 1.391526 0.000000 6 C 1.396059 2.432303 2.787266 2.407364 1.404134 7 H 1.089538 2.157660 3.390416 3.880019 3.419100 8 H 2.166892 1.088073 2.158577 3.435786 3.918476 9 H 3.418742 3.918287 3.434584 2.160496 1.087884 10 H 2.156338 3.416678 3.876334 3.392626 2.158594 11 C 4.240304 3.709129 2.416042 1.495275 2.575563 12 H 4.911289 4.267682 2.919378 2.179693 3.274228 13 H 4.818496 4.536356 3.361690 2.186552 2.770794 14 S 4.554757 3.684205 2.505698 2.521734 3.716957 15 O 5.958930 4.988707 3.767240 3.783212 5.023109 16 O 4.405342 3.781811 3.002715 3.025566 3.834285 17 C 3.796508 2.561306 1.494586 2.426204 3.719802 18 H 4.512994 3.269294 2.180341 2.922296 4.266010 19 H 4.093526 2.748910 2.187157 3.373795 4.549537 6 7 8 9 10 6 C 0.000000 7 H 2.157284 0.000000 8 H 3.417737 2.487521 0.000000 9 H 2.166878 4.314506 5.006234 0.000000 10 H 1.089611 2.481747 4.313506 2.487030 0.000000 11 C 3.803411 5.320543 4.558166 2.862609 4.697923 12 H 4.518595 5.995846 5.040341 3.488880 5.419626 13 H 4.105807 5.877102 5.459568 2.647278 4.821434 14 S 4.568876 5.518413 4.211274 4.264954 5.540844 15 O 5.974078 6.918290 5.387033 5.446660 6.943195 16 O 4.429821 5.232593 4.285031 4.369665 5.271639 17 C 4.242835 4.687136 2.836413 4.575276 5.325129 18 H 4.905458 5.412920 3.480592 5.041559 5.989600 19 H 4.820893 4.802345 2.603178 5.480813 5.882240 11 12 13 14 15 11 C 0.000000 12 H 1.105816 0.000000 13 H 1.099313 1.743432 0.000000 14 S 1.817976 2.446396 2.500434 0.000000 15 O 2.703250 2.883592 3.198333 1.441177 0.000000 16 O 2.723945 3.644901 3.066024 1.446454 2.462127 17 C 2.544222 2.822403 3.592627 1.805770 2.684569 18 H 2.822867 2.650733 3.902895 2.440488 2.871084 19 H 3.595115 3.903474 4.601200 2.489725 3.175306 16 17 18 19 16 O 0.000000 17 C 2.705838 0.000000 18 H 3.633539 1.106187 0.000000 19 H 3.043022 1.100185 1.742716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3493575 0.7566761 0.6882443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2175567310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000173 -0.000037 0.000665 Rot= 1.000000 -0.000016 -0.000113 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.793484108165E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.03D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.78D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.42D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.50D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001985909 0.000319964 -0.002842559 2 6 0.001473140 -0.000580929 -0.000821239 3 6 -0.000937727 -0.000994452 0.004697065 4 6 -0.001823316 -0.000731943 0.005349893 5 6 -0.000219259 -0.000030786 -0.000477460 6 6 0.001271633 0.000232718 -0.003080989 7 1 0.000271706 0.000074764 -0.000387538 8 1 0.000262693 -0.000042202 -0.000247095 9 1 0.000014054 -0.000005208 -0.000196730 10 1 0.000178083 0.000056469 -0.000452779 11 6 -0.001636019 0.001612899 0.007217673 12 1 0.000098268 0.001040892 0.000701789 13 1 -0.000069070 -0.000190240 0.001386304 14 16 -0.001186861 0.001085218 -0.008886252 15 8 -0.000384944 0.001102179 -0.004407218 16 8 0.001007839 0.001057944 -0.005025510 17 6 -0.000491638 -0.002996212 0.005689501 18 1 0.000229570 -0.001072948 0.000543708 19 1 -0.000044061 0.000061872 0.001239435 ------------------------------------------------------------------- Cartesian Forces: Max 0.008886252 RMS 0.002365998 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 = 0.000000033 at pt 19 Maximum DWI gradient std dev = 0.005670622 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23889 NET REACTION COORDINATE UP TO THIS POINT = 4.52639 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895467 -0.657417 0.438147 2 6 0 1.813450 -1.381860 -0.084655 3 6 0 0.703510 -0.686439 -0.549410 4 6 0 0.686174 0.739473 -0.538847 5 6 0 1.792150 1.449463 -0.083193 6 6 0 2.886849 0.738428 0.434298 7 1 0 3.740452 -1.194520 0.867863 8 1 0 1.823296 -2.469806 -0.074335 9 1 0 1.789476 2.537274 -0.072300 10 1 0 3.727935 1.286834 0.857528 11 6 0 -0.696907 1.280992 -0.715888 12 1 0 -0.996025 1.365811 -1.776959 13 1 0 -0.833245 2.294453 -0.309900 14 16 0 -1.611564 -0.029523 0.134417 15 8 0 -2.997449 -0.055136 -0.259175 16 8 0 -1.327273 -0.054846 1.552109 17 6 0 -0.656300 -1.272625 -0.754316 18 1 0 -0.946576 -1.334770 -1.819556 19 1 0 -0.758476 -2.303800 -0.382751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403175 0.000000 3 C 2.404326 1.389810 0.000000 4 C 2.790483 2.444810 1.426057 0.000000 5 C 2.434758 2.831403 2.442247 1.391003 0.000000 6 C 1.395876 2.432513 2.786556 2.406238 1.404184 7 H 1.089558 2.157713 3.389664 3.879147 3.419215 8 H 2.167243 1.088040 2.158706 3.436320 3.919403 9 H 3.419038 3.919227 3.435009 2.160331 1.087869 10 H 2.156153 3.416854 3.875620 3.391427 2.158395 11 C 4.241977 3.713641 2.420675 1.495827 2.573731 12 H 4.913639 4.278637 2.933774 2.180599 3.263397 13 H 4.814188 4.535528 3.362247 2.186096 2.767328 14 S 4.560683 3.688838 2.501745 2.514804 3.717529 15 O 5.964516 4.993536 3.765618 3.778716 5.023450 16 O 4.408575 3.782077 2.989879 3.009486 3.829877 17 C 3.796774 2.561258 1.494886 2.428416 3.722241 18 H 4.507474 3.260344 2.180915 2.934038 4.274053 19 H 4.090935 2.748388 2.186557 3.372371 4.547791 6 7 8 9 10 6 C 0.000000 7 H 2.157059 0.000000 8 H 3.417984 2.487886 0.000000 9 H 2.167191 4.314684 5.007195 0.000000 10 H 1.089632 2.481407 4.313741 2.487127 0.000000 11 C 3.802711 5.322272 4.564154 2.859117 4.696264 12 H 4.512203 5.998716 5.055636 3.469468 5.409488 13 H 4.100506 5.871862 5.459933 2.644633 4.814826 14 S 4.573335 5.526231 4.218628 4.265941 5.546705 15 O 5.977927 6.925873 5.394847 5.447033 6.948287 16 O 4.431435 5.239169 4.289923 4.367141 5.276143 17 C 4.243942 4.687109 2.836197 4.578460 5.326386 18 H 4.906440 5.404639 3.465010 5.052882 5.990880 19 H 4.817791 4.799468 2.605422 5.479456 5.878675 11 12 13 14 15 11 C 0.000000 12 H 1.105684 0.000000 13 H 1.100236 1.743885 0.000000 14 S 1.810267 2.445241 2.490796 0.000000 15 O 2.699318 2.885906 3.194827 1.440919 0.000000 16 O 2.706590 3.634650 3.038148 1.446137 2.463785 17 C 2.554229 2.850010 3.599009 1.802131 2.684850 18 H 2.850023 2.701370 3.932324 2.442108 2.877209 19 H 3.600764 3.932720 4.599438 2.483456 3.175651 16 17 18 19 16 O 0.000000 17 C 2.693099 0.000000 18 H 3.626467 1.105830 0.000000 19 H 3.020762 1.100828 1.743218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3592776 0.7571910 0.6869499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3038147699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000283 -0.000014 0.000613 Rot= 1.000000 -0.000021 -0.000122 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805145331411E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.70D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.02D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.07D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.37D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.31D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101579 0.000293657 -0.002878865 2 6 0.001365685 -0.000364576 -0.000557731 3 6 -0.000742675 -0.000800273 0.004141084 4 6 -0.001365171 -0.000630413 0.004550255 5 6 -0.000044668 -0.000107175 -0.000151956 6 6 0.001481161 0.000247227 -0.002964279 7 1 0.000288673 0.000066446 -0.000424923 8 1 0.000226447 -0.000023073 -0.000191217 9 1 0.000008192 -0.000011530 -0.000129802 10 1 0.000202917 0.000049410 -0.000459800 11 6 -0.000757909 0.001886898 0.005744105 12 1 0.000132905 0.000901523 0.000602563 13 1 0.000027120 -0.000146727 0.001124601 14 16 -0.002461089 0.000411282 -0.006472442 15 8 -0.000722399 0.000959430 -0.004660636 16 8 0.000209358 0.000868204 -0.003616720 17 6 -0.000174463 -0.002751160 0.004843897 18 1 0.000210654 -0.000894629 0.000486769 19 1 0.000013684 0.000045480 0.001015097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472442 RMS 0.001991479 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 = 0.000000085 at pt 71 Maximum DWI gradient std dev = 0.006528222 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23912 NET REACTION COORDINATE UP TO THIS POINT = 4.76551 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900905 -0.656682 0.430863 2 6 0 1.816778 -1.382590 -0.085788 3 6 0 0.701864 -0.688181 -0.539642 4 6 0 0.683253 0.737987 -0.528286 5 6 0 1.792276 1.449183 -0.083274 6 6 0 2.890857 0.739005 0.426989 7 1 0 3.749433 -1.192787 0.854837 8 1 0 1.829581 -2.470506 -0.079168 9 1 0 1.789737 2.537016 -0.075219 10 1 0 3.734507 1.288301 0.843939 11 6 0 -0.698132 1.285362 -0.702668 12 1 0 -0.992575 1.390511 -1.762935 13 1 0 -0.832017 2.292582 -0.278647 14 16 0 -1.614196 -0.029300 0.129186 15 8 0 -2.998930 -0.053467 -0.268062 16 8 0 -1.327777 -0.053388 1.546329 17 6 0 -0.656503 -1.278847 -0.742837 18 1 0 -0.941192 -1.359007 -1.808013 19 1 0 -0.757826 -2.304473 -0.354401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403282 0.000000 3 C 2.403883 1.389684 0.000000 4 C 2.789812 2.444899 1.426335 0.000000 5 C 2.434762 2.831880 2.442457 1.390600 0.000000 6 C 1.395729 2.432643 2.786203 2.405424 1.404137 7 H 1.089570 2.157766 3.389229 3.878450 3.419141 8 H 2.167447 1.088012 2.158811 3.436598 3.919869 9 H 3.419141 3.919714 3.435266 2.160112 1.087866 10 H 2.156035 3.416977 3.875268 3.390575 2.158210 11 C 4.243760 3.717968 2.425168 1.496080 2.571501 12 H 4.915581 4.288984 2.947632 2.181409 3.252706 13 H 4.810018 4.534336 3.362418 2.185207 2.763405 14 S 4.568452 3.694482 2.499118 2.509835 3.719557 15 O 5.971635 4.999084 3.764638 3.775260 5.024715 16 O 4.414746 3.784020 2.978872 2.995754 3.827277 17 C 3.797343 2.561171 1.495104 2.430761 3.724741 18 H 4.501948 3.251618 2.181378 2.945150 4.281648 19 H 4.088785 2.747837 2.185728 3.370980 4.546038 6 7 8 9 10 6 C 0.000000 7 H 2.156856 0.000000 8 H 3.418109 2.488124 0.000000 9 H 2.167377 4.314724 5.007683 0.000000 10 H 1.089642 2.481157 4.313873 2.487222 0.000000 11 C 3.802036 5.324273 4.569971 2.854790 4.694709 12 H 4.505693 6.001067 5.070217 3.450235 5.399218 13 H 4.095280 5.867049 5.459937 2.640971 4.808527 14 S 4.579791 5.536135 4.226406 4.267848 5.554779 15 O 5.983369 6.935370 5.402988 5.447855 6.955291 16 O 4.435953 5.249233 4.295767 4.365605 5.283957 17 C 4.245467 4.687456 2.835687 4.581553 5.328141 18 H 4.907290 5.396329 3.449858 5.063551 5.991933 19 H 4.815207 4.797237 2.607296 5.477960 5.875807 11 12 13 14 15 11 C 0.000000 12 H 1.105405 0.000000 13 H 1.101004 1.744311 0.000000 14 S 1.805406 2.445895 2.483801 0.000000 15 O 2.697224 2.888803 3.193677 1.440791 0.000000 16 O 2.691968 3.626077 3.013285 1.445998 2.466732 17 C 2.564862 2.877329 3.605743 1.799714 2.685877 18 H 2.876379 2.750368 3.960427 2.444135 2.882737 19 H 3.607183 3.961311 4.598278 2.478637 3.177583 16 17 18 19 16 O 0.000000 17 C 2.681910 0.000000 18 H 3.620180 1.105475 0.000000 19 H 3.000834 1.101389 1.743708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681946 0.7571572 0.6852935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3402702810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000356 -0.000002 0.000559 Rot= 1.000000 -0.000024 -0.000129 -0.000018 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.815177039732E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.00D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.66D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.99D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.05D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 17 RMS=2.32D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.15D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002188876 0.000264397 -0.002896424 2 6 0.001261390 -0.000199487 -0.000359733 3 6 -0.000540800 -0.000629861 0.003638303 4 6 -0.000957002 -0.000516330 0.003871507 5 6 0.000135761 -0.000140272 0.000067633 6 6 0.001666492 0.000236370 -0.002841917 7 1 0.000293386 0.000055954 -0.000446485 8 1 0.000189421 -0.000010249 -0.000134540 9 1 0.000008018 -0.000013408 -0.000068943 10 1 0.000217125 0.000041534 -0.000451209 11 6 -0.000316165 0.001672691 0.004709069 12 1 0.000141618 0.000737545 0.000516872 13 1 0.000057165 -0.000128755 0.000907201 14 16 -0.002991566 0.000112464 -0.004749762 15 8 -0.000801583 0.000808648 -0.004700371 16 8 -0.000727613 0.000677766 -0.002539587 17 6 -0.000040278 -0.002288995 0.004210449 18 1 0.000185226 -0.000724031 0.000434314 19 1 0.000030529 0.000044018 0.000833625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749762 RMS 0.001727853 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 = 0.000000092 at pt 35 Maximum DWI gradient std dev = 0.006937636 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23919 NET REACTION COORDINATE UP TO THIS POINT = 5.00470 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907302 -0.655933 0.422523 2 6 0 1.820294 -1.383038 -0.086604 3 6 0 0.700536 -0.689724 -0.529828 4 6 0 0.680975 0.736615 -0.517962 5 6 0 1.792897 1.448820 -0.082872 6 6 0 2.895891 0.739610 0.418973 7 1 0 3.759815 -1.191214 0.839502 8 1 0 1.835561 -2.470919 -0.082890 9 1 0 1.790091 2.536672 -0.076712 10 1 0 3.742445 1.289737 0.828881 11 6 0 -0.698622 1.289497 -0.690141 12 1 0 -0.988509 1.413212 -1.749341 13 1 0 -0.830158 2.290684 -0.249744 14 16 0 -1.617529 -0.029248 0.124806 15 8 0 -3.000617 -0.051877 -0.278151 16 8 0 -1.330397 -0.052115 1.541781 17 6 0 -0.656461 -1.284592 -0.731367 18 1 0 -0.935830 -1.381280 -1.796262 19 1 0 -0.756814 -2.304920 -0.327645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403381 0.000000 3 C 2.403732 1.389601 0.000000 4 C 2.789307 2.444801 1.426523 0.000000 5 C 2.434606 2.831993 2.442620 1.390291 0.000000 6 C 1.395594 2.432725 2.786181 2.404935 1.404074 7 H 1.089577 2.157825 3.389062 3.877950 3.418965 8 H 2.167543 1.087994 2.158863 3.436660 3.919971 9 H 3.419082 3.919839 3.435415 2.159871 1.087873 10 H 2.155973 3.417090 3.875250 3.390063 2.158087 11 C 4.245634 3.721780 2.429128 1.496199 2.569402 12 H 4.916879 4.298033 2.960140 2.182030 3.242623 13 H 4.806568 4.532962 3.362188 2.184169 2.759891 14 S 4.577713 3.700820 2.497639 2.506555 3.722743 15 O 5.979911 5.004984 3.764137 3.772711 5.026728 16 O 4.424413 3.788120 2.970320 2.985005 3.827175 17 C 3.798299 2.561197 1.495301 2.433013 3.727122 18 H 4.496532 3.243325 2.181697 2.955265 4.288487 19 H 4.087500 2.747627 2.184858 3.369628 4.544392 6 7 8 9 10 6 C 0.000000 7 H 2.156685 0.000000 8 H 3.418137 2.488213 0.000000 9 H 2.167471 4.314672 5.007801 0.000000 10 H 1.089641 2.481034 4.313938 2.487294 0.000000 11 C 3.801715 5.326481 4.575103 2.850515 4.693666 12 H 4.499321 6.002643 5.083199 3.432268 5.389286 13 H 4.091021 5.863269 5.459557 2.637453 4.803543 14 S 4.587879 5.547682 4.234232 4.270413 5.564599 15 O 5.990095 6.946271 5.410962 5.449041 6.963787 16 O 4.443989 5.263174 4.302728 4.365636 5.295518 17 C 4.247338 4.688267 2.835149 4.584348 5.330283 18 H 4.907905 5.388178 3.435632 5.073248 5.992659 19 H 4.813403 4.796093 2.609190 5.476377 5.873878 11 12 13 14 15 11 C 0.000000 12 H 1.105099 0.000000 13 H 1.101647 1.744656 0.000000 14 S 1.802115 2.447200 2.478372 0.000000 15 O 2.695960 2.891274 3.193633 1.440771 0.000000 16 O 2.679653 3.618778 2.991405 1.445955 2.470180 17 C 2.574764 2.902529 3.611749 1.797935 2.687017 18 H 2.900486 2.795383 3.985750 2.446059 2.887095 19 H 3.613118 3.987406 4.596849 2.474716 3.180142 16 17 18 19 16 O 0.000000 17 C 2.672151 0.000000 18 H 3.614540 1.105168 0.000000 19 H 2.983099 1.101877 1.744131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3765767 0.7565972 0.6833490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3386612667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000400 0.000000 0.000503 Rot= 1.000000 -0.000022 -0.000134 -0.000017 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823955250839E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.65D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.99D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.03D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.03D-09 Max=5.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002228437 0.000230477 -0.002891339 2 6 0.001171844 -0.000087588 -0.000220999 3 6 -0.000354855 -0.000488157 0.003207214 4 6 -0.000628669 -0.000407827 0.003335557 5 6 0.000293813 -0.000145665 0.000201479 6 6 0.001793714 0.000211876 -0.002733050 7 1 0.000289021 0.000046245 -0.000455818 8 1 0.000157428 -0.000002807 -0.000086989 9 1 0.000011974 -0.000012923 -0.000022342 10 1 0.000222883 0.000033647 -0.000436618 11 6 -0.000090972 0.001317006 0.003945017 12 1 0.000136499 0.000580819 0.000439530 13 1 0.000057697 -0.000114620 0.000729943 14 16 -0.003117291 0.000006552 -0.003476055 15 8 -0.000732024 0.000667119 -0.004615047 16 8 -0.001664915 0.000507071 -0.001697217 17 6 0.000033147 -0.001810018 0.003702526 18 1 0.000160466 -0.000576781 0.000385270 19 1 0.000031803 0.000045575 0.000688939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004615047 RMS 0.001538735 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 = 0.000000073 at pt 35 Maximum DWI gradient std dev = 0.006809974 at pt 47 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 = 0.23918 NET REACTION COORDINATE UP TO THIS POINT = 5.24389 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914502 -0.655205 0.413255 2 6 0 1.823958 -1.383265 -0.087163 3 6 0 0.699598 -0.691043 -0.520116 4 6 0 0.679344 0.735412 -0.507927 5 6 0 1.794033 1.448431 -0.082109 6 6 0 2.901827 0.740196 0.410336 7 1 0 3.771277 -1.189849 0.822252 8 1 0 1.841149 -2.471115 -0.085493 9 1 0 1.790669 2.536301 -0.076914 10 1 0 3.751510 1.291078 0.812667 11 6 0 -0.698635 1.293024 -0.678305 12 1 0 -0.984117 1.433059 -1.736395 13 1 0 -0.828233 2.288665 -0.223655 14 16 0 -1.621267 -0.029262 0.121243 15 8 0 -3.002248 -0.050420 -0.289147 16 8 0 -1.335479 -0.051067 1.538505 17 6 0 -0.656213 -1.289601 -0.720037 18 1 0 -0.930603 -1.401123 -1.784528 19 1 0 -0.755701 -2.305006 -0.302771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403488 0.000000 3 C 2.403802 1.389533 0.000000 4 C 2.788964 2.444580 1.426650 0.000000 5 C 2.434362 2.831858 2.442741 1.390054 0.000000 6 C 1.395461 2.432775 2.786395 2.404717 1.404032 7 H 1.089580 2.157892 3.389095 3.877635 3.418754 8 H 2.167571 1.087987 2.158863 3.436576 3.919830 9 H 3.418914 3.919720 3.435493 2.159633 1.087888 10 H 2.155952 3.417201 3.875471 3.389828 2.158031 11 C 4.247571 3.724976 2.432407 1.496258 2.567684 12 H 4.917425 4.305453 2.970865 2.182417 3.233421 13 H 4.804175 4.531646 3.361669 2.183162 2.757229 14 S 4.588058 3.707604 2.497140 2.504674 3.726822 15 O 5.988911 5.010941 3.763961 3.770877 5.029287 16 O 4.437737 3.794679 2.964629 2.977574 3.829978 17 C 3.799581 2.561356 1.495481 2.435032 3.729273 18 H 4.491267 3.235579 2.181859 2.964189 4.294395 19 H 4.087166 2.747859 2.184035 3.368321 4.542920 6 7 8 9 10 6 C 0.000000 7 H 2.156546 0.000000 8 H 3.418099 2.488179 0.000000 9 H 2.167505 4.314568 5.007677 0.000000 10 H 1.089634 2.481024 4.313961 2.487335 0.000000 11 C 3.801854 5.328831 4.579375 2.846760 4.693271 12 H 4.493225 6.003339 5.094131 3.416204 5.379966 13 H 4.088160 5.860842 5.458956 2.634673 4.800333 14 S 4.597175 5.560387 4.241899 4.273486 5.575670 15 O 5.997704 6.958027 5.418462 5.450524 6.973296 16 O 4.455741 5.280984 4.311028 4.367705 5.310899 17 C 4.249408 4.689485 2.834684 4.586759 5.332645 18 H 4.908176 5.380298 3.422603 5.081788 5.992958 19 H 4.812410 4.796121 2.611212 5.474784 5.872901 11 12 13 14 15 11 C 0.000000 12 H 1.104836 0.000000 13 H 1.102181 1.744919 0.000000 14 S 1.799713 2.448502 2.473994 0.000000 15 O 2.694980 2.892765 3.194049 1.440825 0.000000 16 O 2.669531 3.612624 2.972685 1.445954 2.473546 17 C 2.583311 2.924617 3.616625 1.796534 2.687958 18 H 2.921638 2.835096 4.007660 2.447648 2.890031 19 H 3.618025 4.010060 4.594925 2.471438 3.182816 16 17 18 19 16 O 0.000000 17 C 2.663903 0.000000 18 H 3.609588 1.104930 0.000000 19 H 2.967605 1.102296 1.744477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3845296 0.7555652 0.6811914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3063504723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000425 -0.000003 0.000439 Rot= 1.000000 -0.000018 -0.000136 -0.000015 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831801870783E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.64D-06 Max=8.88D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.98D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.01D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 17 RMS=2.25D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.93D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002219321 0.000194707 -0.002861423 2 6 0.001100701 -0.000019171 -0.000134254 3 6 -0.000196993 -0.000373983 0.002853400 4 6 -0.000380422 -0.000314861 0.002927050 5 6 0.000418794 -0.000136090 0.000270848 6 6 0.001857665 0.000182500 -0.002640604 7 1 0.000278719 0.000038428 -0.000456025 8 1 0.000132752 0.000001117 -0.000052771 9 1 0.000018152 -0.000011611 0.000008582 10 1 0.000222623 0.000026434 -0.000421321 11 6 0.000036399 0.000982330 0.003365201 12 1 0.000126428 0.000448750 0.000370607 13 1 0.000049199 -0.000098087 0.000589824 14 16 -0.003048047 -0.000019691 -0.002514881 15 8 -0.000594592 0.000543478 -0.004472320 16 8 -0.002501419 0.000366799 -0.001038020 17 6 0.000091580 -0.001398479 0.003290282 18 1 0.000139549 -0.000457688 0.000340389 19 1 0.000029590 0.000045116 0.000575438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472320 RMS 0.001407891 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 = 0.000000051 at pt 35 Maximum DWI gradient std dev = 0.006192222 at pt 47 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 = 0.23920 NET REACTION COORDINATE UP TO THIS POINT = 5.48308 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922260 -0.654530 0.403288 2 6 0 1.827724 -1.383338 -0.087553 3 6 0 0.699065 -0.692130 -0.510628 4 6 0 0.678303 0.734396 -0.498224 5 6 0 1.795643 1.448059 -0.081125 6 6 0 2.908439 0.740733 0.401211 7 1 0 3.783414 -1.188695 0.803622 8 1 0 1.846350 -2.471167 -0.087187 9 1 0 1.791557 2.535946 -0.076141 10 1 0 3.761382 1.292281 0.795624 11 6 0 -0.698306 1.295863 -0.667191 12 1 0 -0.979583 1.449811 -1.724274 13 1 0 -0.826465 2.286612 -0.200543 14 16 0 -1.625188 -0.029289 0.118452 15 8 0 -3.003644 -0.049129 -0.300750 16 8 0 -1.343025 -0.050249 1.536461 17 6 0 -0.655754 -1.293811 -0.708987 18 1 0 -0.925558 -1.418400 -1.773027 19 1 0 -0.754554 -2.304750 -0.279943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403601 0.000000 3 C 2.404007 1.389472 0.000000 4 C 2.788760 2.444303 1.426731 0.000000 5 C 2.434091 2.831586 2.442819 1.389869 0.000000 6 C 1.395333 2.432800 2.786733 2.404689 1.404020 7 H 1.089582 2.157963 3.389254 3.877474 3.418550 8 H 2.167560 1.087988 2.158828 3.436411 3.919558 9 H 3.418695 3.919468 3.435519 2.159415 1.087906 10 H 2.155951 3.417305 3.875818 3.389787 2.158028 11 C 4.249524 3.727590 2.435010 1.496277 2.566402 12 H 4.917229 4.311213 2.979716 2.182568 3.225186 13 H 4.802901 4.530565 3.360996 2.182273 2.755518 14 S 4.599059 3.714632 2.497449 2.503912 3.731551 15 O 5.998209 5.016740 3.763981 3.769567 5.032192 16 O 4.454423 3.803708 2.961877 2.973445 3.835719 17 C 3.801055 2.561613 1.495627 2.436750 3.731140 18 H 4.486151 3.228408 2.181862 2.971873 4.299309 19 H 4.087663 2.748486 2.183293 3.367066 4.541653 6 7 8 9 10 6 C 0.000000 7 H 2.156435 0.000000 8 H 3.418021 2.488070 0.000000 9 H 2.167505 4.314445 5.007425 0.000000 10 H 1.089623 2.481087 4.313959 2.487346 0.000000 11 C 3.802402 5.331242 4.582815 2.843688 4.693470 12 H 4.487448 6.003176 5.102942 3.402242 5.371355 13 H 4.086729 5.859786 5.458319 2.632809 4.798894 14 S 4.607240 5.573748 4.249310 4.276967 5.587509 15 O 6.005777 6.970108 5.425340 5.452248 6.983337 16 O 4.470949 5.302216 4.320786 4.372012 5.329746 17 C 4.251515 4.690976 2.834313 4.588776 5.335056 18 H 4.908025 5.372738 3.410843 5.089106 5.992760 19 H 4.812116 4.797171 2.613341 5.473259 5.872747 11 12 13 14 15 11 C 0.000000 12 H 1.104645 0.000000 13 H 1.102619 1.745119 0.000000 14 S 1.797881 2.449527 2.470449 0.000000 15 O 2.694043 2.893106 3.194657 1.440924 0.000000 16 O 2.661534 3.607584 2.957184 1.445962 2.476490 17 C 2.590361 2.943320 3.620371 1.795403 2.688582 18 H 2.939684 2.869134 4.026120 2.448837 2.891530 19 H 3.621815 4.029077 4.592612 2.468693 3.185383 16 17 18 19 16 O 0.000000 17 C 2.657221 0.000000 18 H 3.605389 1.104762 0.000000 19 H 2.954387 1.102651 1.744752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919928 0.7541452 0.6788971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2491245695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000438 -0.000007 0.000372 Rot= 1.000000 -0.000013 -0.000137 -0.000013 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.838988893004E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.63D-06 Max=8.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.98D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.85D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 17 RMS=2.22D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=4.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002172259 0.000160969 -0.002809480 2 6 0.001046118 0.000019007 -0.000089308 3 6 -0.000071233 -0.000284602 0.002571148 4 6 -0.000199556 -0.000240812 0.002618294 5 6 0.000511657 -0.000120272 0.000294478 6 6 0.001870106 0.000154178 -0.002560081 7 1 0.000265267 0.000032429 -0.000449546 8 1 0.000115052 0.000003100 -0.000031235 9 1 0.000024956 -0.000010185 0.000026367 10 1 0.000218428 0.000020319 -0.000406881 11 6 0.000116921 0.000718231 0.002928445 12 1 0.000115784 0.000346153 0.000312951 13 1 0.000040209 -0.000080911 0.000483227 14 16 -0.002900255 -0.000019483 -0.001789866 15 8 -0.000437874 0.000440280 -0.004315098 16 8 -0.003181877 0.000259764 -0.000536628 17 6 0.000143402 -0.001074841 0.002963257 18 1 0.000122925 -0.000365702 0.000301504 19 1 0.000027710 0.000042378 0.000488451 ------------------------------------------------------------------- Cartesian Forces: Max 0.004315098 RMS 0.001320873 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005322345 at pt 35 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 = 0.23926 NET REACTION COORDINATE UP TO THIS POINT = 5.72234 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930319 -0.653925 0.392874 2 6 0 1.831554 -1.383317 -0.087866 3 6 0 0.698904 -0.693002 -0.501439 4 6 0 0.677758 0.733559 -0.488875 5 6 0 1.797649 1.447726 -0.080049 6 6 0 2.915476 0.741209 0.391758 7 1 0 3.795840 -1.187732 0.784165 8 1 0 1.851225 -2.471134 -0.088272 9 1 0 1.792789 2.535629 -0.074754 10 1 0 3.771733 1.293331 0.778070 11 6 0 -0.697716 1.298083 -0.656766 12 1 0 -0.975030 1.463709 -1.713010 13 1 0 -0.824892 2.284621 -0.180191 14 16 0 -1.629144 -0.029312 0.116349 15 8 0 -3.004710 -0.048012 -0.312709 16 8 0 -1.352751 -0.049633 1.535507 17 6 0 -0.655092 -1.297279 -0.698292 18 1 0 -0.920716 -1.433280 -1.761883 19 1 0 -0.753373 -2.304228 -0.259095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403712 0.000000 3 C 2.404275 1.389415 0.000000 4 C 2.788660 2.444016 1.426773 0.000000 5 C 2.433831 2.831257 2.442852 1.389723 0.000000 6 C 1.395214 2.432804 2.787105 2.404777 1.404032 7 H 1.089580 2.158034 3.389476 3.877425 3.418373 8 H 2.167531 1.087995 2.158774 3.436213 3.919235 9 H 3.418465 3.919159 3.435506 2.159224 1.087927 10 H 2.155960 3.417394 3.876202 3.389864 2.158058 11 C 4.251437 3.729713 2.437025 1.496263 2.565509 12 H 4.916388 4.315503 2.986865 2.182507 3.217852 13 H 4.802611 4.529790 3.360267 2.181522 2.754659 14 S 4.610348 3.721755 2.498389 2.504009 3.736726 15 O 6.007457 5.022255 3.764091 3.768615 5.035277 16 O 4.473865 3.814951 2.961817 2.972285 3.844103 17 C 3.802594 2.561919 1.495730 2.438165 3.732723 18 H 4.481165 3.221773 2.181719 2.978398 4.303286 19 H 4.088783 2.749408 2.182633 3.365870 4.540587 6 7 8 9 10 6 C 0.000000 7 H 2.156348 0.000000 8 H 3.417924 2.487930 0.000000 9 H 2.167487 4.314321 5.007122 0.000000 10 H 1.089611 2.481187 4.313942 2.487334 0.000000 11 C 3.803243 5.333629 4.585551 2.841280 4.694118 12 H 4.481974 6.002268 5.109841 3.390239 5.363420 13 H 4.086514 5.859896 5.457770 2.631801 4.798946 14 S 4.617696 5.587339 4.256446 4.280779 5.599708 15 O 6.013962 6.982089 5.431574 5.454157 6.993510 16 O 4.489026 5.326141 4.331950 4.378464 5.351412 17 C 4.253539 4.692598 2.834023 4.590437 5.337386 18 H 4.907437 5.365497 3.400260 5.095268 5.992065 19 H 4.812354 4.798989 2.615525 5.471850 5.873222 11 12 13 14 15 11 C 0.000000 12 H 1.104531 0.000000 13 H 1.102975 1.745272 0.000000 14 S 1.796453 2.450210 2.467598 0.000000 15 O 2.693060 2.892360 3.195363 1.441050 0.000000 16 O 2.655460 3.603573 2.944655 1.445965 2.478885 17 C 2.596045 2.958897 3.623158 1.794480 2.688875 18 H 2.954887 2.897910 4.041500 2.449643 2.891730 19 H 3.624622 4.044793 4.590085 2.466410 3.187774 16 17 18 19 16 O 0.000000 17 C 2.652020 0.000000 18 H 3.601932 1.104662 0.000000 19 H 2.943307 1.102950 1.744971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3989073 0.7524349 0.6765337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1725958784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000443 -0.000010 0.000307 Rot= 1.000000 -0.000008 -0.000135 -0.000011 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.845720397702E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.61D-06 Max=8.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.97D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.61D-08 Max=1.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 17 RMS=2.19D-08 Max=1.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.78D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101188 0.000132021 -0.002741662 2 6 0.001003478 0.000038719 -0.000074153 3 6 0.000024174 -0.000216565 0.002348035 4 6 -0.000070549 -0.000184678 0.002382775 5 6 0.000577776 -0.000103617 0.000287876 6 6 0.001847231 0.000129867 -0.002486291 7 1 0.000250738 0.000027812 -0.000438533 8 1 0.000102766 0.000004080 -0.000019345 9 1 0.000031343 -0.000008884 0.000034721 10 1 0.000211865 0.000015445 -0.000393222 11 6 0.000170644 0.000525779 0.002606982 12 1 0.000106187 0.000270601 0.000268323 13 1 0.000033304 -0.000066055 0.000404920 14 16 -0.002732873 -0.000013291 -0.001248528 15 8 -0.000286801 0.000356398 -0.004165249 16 8 -0.003693765 0.000182980 -0.000170677 17 6 0.000186589 -0.000832425 0.002710783 18 1 0.000109944 -0.000297030 0.000269950 19 1 0.000026762 0.000038842 0.000423298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165249 RMS 0.001262821 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004503881 at pt 47 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 = 0.23934 NET REACTION COORDINATE UP TO THIS POINT = 5.96167 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938477 -0.653393 0.382224 2 6 0 1.835416 -1.383241 -0.088177 3 6 0 0.699055 -0.693690 -0.492572 4 6 0 0.677608 0.732873 -0.479875 5 6 0 1.799968 1.447439 -0.078985 6 6 0 2.922730 0.741624 0.382112 7 1 0 3.808259 -1.186924 0.764327 8 1 0 1.855851 -2.471053 -0.089023 9 1 0 1.794353 2.535355 -0.073064 10 1 0 3.782292 1.294239 0.760265 11 6 0 -0.696929 1.299808 -0.646918 12 1 0 -0.970537 1.475259 -1.702495 13 1 0 -0.823479 2.282738 -0.162120 14 16 0 -1.633048 -0.029326 0.114824 15 8 0 -3.005416 -0.047062 -0.324852 16 8 0 -1.364244 -0.049175 1.535435 17 6 0 -0.654251 -1.300127 -0.687947 18 1 0 -0.916078 -1.446130 -1.751109 19 1 0 -0.752145 -2.303514 -0.239962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403815 0.000000 3 C 2.404559 1.389364 0.000000 4 C 2.788634 2.443744 1.426781 0.000000 5 C 2.433601 2.830917 2.442846 1.389608 0.000000 6 C 1.395106 2.432791 2.787459 2.404927 1.404059 7 H 1.089577 2.158103 3.389723 3.877452 3.418227 8 H 2.167496 1.088004 2.158714 3.436010 3.918904 9 H 3.418249 3.918840 3.435462 2.159064 1.087946 10 H 2.155970 3.417466 3.876572 3.390006 2.158105 11 C 4.253270 3.731449 2.438570 1.496218 2.564924 12 H 4.915038 4.318613 2.992622 2.182273 3.211270 13 H 4.803071 4.529304 3.359528 2.180897 2.754471 14 S 4.621667 3.728879 2.499802 2.504744 3.742191 15 O 6.016433 5.027430 3.764222 3.767891 5.038423 16 O 4.495373 3.828012 2.964020 2.973589 3.854665 17 C 3.804106 2.562240 1.495786 2.439310 3.734053 18 H 4.476285 3.215589 2.181453 2.983945 4.306466 19 H 4.090319 2.750530 2.182047 3.364729 4.539697 6 7 8 9 10 6 C 0.000000 7 H 2.156281 0.000000 8 H 3.417820 2.487788 0.000000 9 H 2.167462 4.314210 5.006811 0.000000 10 H 1.089600 2.481302 4.313917 2.487309 0.000000 11 C 3.804261 5.335931 4.587736 2.839431 4.695062 12 H 4.476755 6.000776 5.115187 3.379862 5.356056 13 H 4.087212 5.860875 5.457351 2.631500 4.800109 14 S 4.628274 5.600867 4.263332 4.284854 5.611980 15 O 6.022022 6.993695 5.437211 5.456195 7.003538 16 O 4.509286 5.351996 4.344348 4.386776 5.375172 17 C 4.255417 4.694242 2.833794 4.591805 5.339566 18 H 4.906460 5.358541 3.390661 5.100441 5.990934 19 H 4.812957 4.801318 2.617727 5.470573 5.874130 11 12 13 14 15 11 C 0.000000 12 H 1.104484 0.000000 13 H 1.103266 1.745395 0.000000 14 S 1.795318 2.450580 2.465307 0.000000 15 O 2.692007 2.890692 3.196139 1.441188 0.000000 16 O 2.650987 3.600430 2.934610 1.445956 2.480750 17 C 2.600610 2.971887 3.625198 1.793717 2.688864 18 H 2.967733 2.922302 4.054371 2.450119 2.890837 19 H 3.626651 4.057811 4.587468 2.464507 3.189986 16 17 18 19 16 O 0.000000 17 C 2.648094 0.000000 18 H 3.599126 1.104619 0.000000 19 H 2.934067 1.103204 1.745149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4052744 0.7505249 0.6741506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0820042201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000441 -0.000012 0.000253 Rot= 1.000000 -0.000004 -0.000133 -0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852131052914E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.58D-06 Max=8.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.96D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.37D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 17 RMS=2.16D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.72D-09 Max=4.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002017530 0.000108659 -0.002664619 2 6 0.000968155 0.000048291 -0.000077477 3 6 0.000093970 -0.000165827 0.002170326 4 6 0.000020407 -0.000143411 0.002199378 5 6 0.000622938 -0.000088903 0.000263168 6 6 0.001802609 0.000110367 -0.002416008 7 1 0.000236318 0.000024194 -0.000424866 8 1 0.000094202 0.000004546 -0.000013819 9 1 0.000036797 -0.000007772 0.000036978 10 1 0.000203997 0.000011741 -0.000380054 11 6 0.000206687 0.000391412 0.002375430 12 1 0.000097958 0.000216895 0.000235944 13 1 0.000028733 -0.000054812 0.000348927 14 16 -0.002571894 -0.000007633 -0.000848878 15 8 -0.000151260 0.000289008 -0.004030199 16 8 -0.004052990 0.000130435 0.000085684 17 6 0.000219594 -0.000655942 0.002519068 18 1 0.000099733 -0.000246952 0.000245730 19 1 0.000026515 0.000035705 0.000375287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052990 RMS 0.001221460 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.003905585 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23941 NET REACTION COORDINATE UP TO THIS POINT = 6.20108 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946601 -0.652926 0.371481 2 6 0 1.839290 -1.383133 -0.088538 3 6 0 0.699454 -0.694229 -0.484010 4 6 0 0.677761 0.732308 -0.471193 5 6 0 1.802527 1.447195 -0.078003 6 6 0 2.930059 0.741987 0.372370 7 1 0 3.820486 -1.186239 0.744403 8 1 0 1.860295 -2.470945 -0.089638 9 1 0 1.796214 2.535121 -0.071296 10 1 0 3.792869 1.295025 0.742388 11 6 0 -0.695995 1.301166 -0.637505 12 1 0 -0.966147 1.485033 -1.692546 13 1 0 -0.822167 2.280963 -0.145768 14 16 0 -1.636865 -0.029333 0.113758 15 8 0 -3.005770 -0.046261 -0.337083 16 8 0 -1.377088 -0.048832 1.536030 17 6 0 -0.653265 -1.302490 -0.677896 18 1 0 -0.911633 -1.457389 -1.740648 19 1 0 -0.750861 -2.302663 -0.222187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403908 0.000000 3 C 2.404837 1.389322 0.000000 4 C 2.788657 2.443495 1.426760 0.000000 5 C 2.433403 2.830586 2.442808 1.389518 0.000000 6 C 1.395012 2.432765 2.787777 2.405106 1.404094 7 H 1.089573 2.158169 3.389973 3.877528 3.418111 8 H 2.167460 1.088015 2.158657 3.435811 3.918583 9 H 3.418053 3.918529 3.435392 2.158932 1.087965 10 H 2.155981 3.417519 3.876906 3.390181 2.158161 11 C 4.255001 3.732894 2.439762 1.496149 2.564562 12 H 4.913316 4.320844 2.997327 2.181910 3.205267 13 H 4.804047 4.529043 3.358795 2.180371 2.754774 14 S 4.632866 3.735955 2.501560 2.505945 3.747843 15 O 6.025017 5.032258 3.764324 3.767301 5.041553 16 O 4.518339 3.842482 2.968017 2.976832 3.866930 17 C 3.805544 2.562553 1.495802 2.440238 3.735178 18 H 4.471490 3.209760 2.181090 2.988723 4.309021 19 H 4.092102 2.751778 2.181519 3.363632 4.538944 6 7 8 9 10 6 C 0.000000 7 H 2.156230 0.000000 8 H 3.417715 2.487658 0.000000 9 H 2.167434 4.314112 5.006509 0.000000 10 H 1.089590 2.481419 4.313889 2.487278 0.000000 11 C 3.805363 5.338113 4.589509 2.838017 4.696173 12 H 4.471735 5.998856 5.119360 3.370723 5.349134 13 H 4.088534 5.862433 5.457048 2.631741 4.802026 14 S 4.638815 5.614164 4.270008 4.289137 5.624154 15 O 6.029820 7.004780 5.442326 5.458318 7.013259 16 O 4.531115 5.379140 4.357760 4.396607 5.400396 17 C 4.257130 4.695839 2.833605 4.592948 5.341573 18 H 4.905170 5.351818 3.381821 5.104832 5.989457 19 H 4.813789 4.803948 2.619928 5.469416 5.875308 11 12 13 14 15 11 C 0.000000 12 H 1.104491 0.000000 13 H 1.103507 1.745496 0.000000 14 S 1.794396 2.450694 2.463444 0.000000 15 O 2.690888 2.888288 3.196983 1.441335 0.000000 16 O 2.647760 3.597960 2.926487 1.445932 2.482169 17 C 2.604320 2.982901 3.626683 1.793074 2.688595 18 H 2.978766 2.943320 4.065332 2.450332 2.889063 19 H 3.628096 4.068777 4.584818 2.462904 3.192048 16 17 18 19 16 O 0.000000 17 C 2.645193 0.000000 18 H 3.596845 1.104622 0.000000 19 H 2.926301 1.103423 1.745297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4111428 0.7484872 0.6717788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9817089690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000437 -0.000013 0.000211 Rot= 1.000000 -0.000001 -0.000131 -0.000009 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.858301187542E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=8.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.14D-08 Max=1.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.13D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=4.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001928730 0.000090368 -0.002583577 2 6 0.000936751 0.000052707 -0.000090595 3 6 0.000143636 -0.000128355 0.002026231 4 6 0.000084089 -0.000113579 0.002052777 5 6 0.000652049 -0.000077072 0.000229092 6 6 0.001745517 0.000095318 -0.002347934 7 1 0.000222516 0.000021325 -0.000409988 8 1 0.000088007 0.000004750 -0.000012075 9 1 0.000041156 -0.000006857 0.000035622 10 1 0.000195473 0.000009003 -0.000367274 11 6 0.000230405 0.000300084 0.002210671 12 1 0.000090928 0.000179641 0.000213462 13 1 0.000026035 -0.000046983 0.000309674 14 16 -0.002425798 -0.000003949 -0.000556231 15 8 -0.000033065 0.000234968 -0.003909768 16 8 -0.004287563 0.000095645 0.000258040 17 6 0.000242931 -0.000529467 0.002373881 18 1 0.000091528 -0.000210966 0.000227790 19 1 0.000026675 0.000033418 0.000340201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004287563 RMS 0.001188616 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 = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.003532384 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23946 NET REACTION COORDINATE UP TO THIS POINT = 6.44054 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954614 -0.652514 0.360730 2 6 0 1.843162 -1.383008 -0.088977 3 6 0 0.700042 -0.694653 -0.475720 4 6 0 0.678143 0.731834 -0.462786 5 6 0 1.805267 1.446984 -0.077140 6 6 0 2.937370 0.742308 0.362591 7 1 0 3.832425 -1.185649 0.724562 8 1 0 1.864608 -2.470821 -0.090245 9 1 0 1.798328 2.534918 -0.069593 10 1 0 3.803349 1.295714 0.724542 11 6 0 -0.694952 1.302264 -0.628382 12 1 0 -0.961882 1.493542 -1.682975 13 1 0 -0.820901 2.279272 -0.130619 14 16 0 -1.640585 -0.029335 0.113049 15 8 0 -3.005794 -0.045588 -0.349357 16 8 0 -1.390937 -0.048568 1.537102 17 6 0 -0.652168 -1.304490 -0.668061 18 1 0 -0.907369 -1.467465 -1.730410 19 1 0 -0.749515 -2.301708 -0.205412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403988 0.000000 3 C 2.405103 1.389289 0.000000 4 C 2.788713 2.443268 1.426714 0.000000 5 C 2.433233 2.830270 2.442744 1.389450 0.000000 6 C 1.394930 2.432730 2.788057 2.405299 1.404132 7 H 1.089568 2.158232 3.390218 3.877633 3.418019 8 H 2.167425 1.088025 2.158605 3.435620 3.918276 9 H 3.417879 3.918230 3.435302 2.158825 1.087982 10 H 2.155992 3.417557 3.877203 3.390372 2.158219 11 C 4.256623 3.734122 2.440696 1.496062 2.564354 12 H 4.911337 4.322457 3.001276 2.181454 3.199686 13 H 4.805342 4.528936 3.358064 2.179916 2.755417 14 S 4.643873 3.742958 2.503564 2.507482 3.753610 15 O 6.033163 5.036751 3.764369 3.766781 5.044620 16 O 4.542292 3.858012 2.973395 2.981555 3.880487 17 C 3.806884 2.562845 1.495784 2.441000 3.736146 18 H 4.466758 3.204194 2.180655 2.992931 4.311115 19 H 4.094012 2.753097 2.181034 3.362563 4.538289 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.417613 2.487546 0.000000 9 H 2.167406 4.314029 5.006220 0.000000 10 H 1.089581 2.481533 4.313859 2.487245 0.000000 11 C 3.806487 5.340161 4.590981 2.836922 4.697357 12 H 4.466862 5.996639 5.122695 3.362473 5.342537 13 H 4.090247 5.864338 5.456828 2.632383 4.804412 14 S 4.649234 5.627153 4.276512 4.293585 5.636142 15 O 6.037288 7.015290 5.446991 5.460482 7.022591 16 O 4.554032 5.407096 4.371972 4.407639 5.426597 17 C 4.258687 4.697351 2.833436 4.593925 5.343411 18 H 4.903649 5.345275 3.373533 5.108638 5.987722 19 H 4.814747 4.806727 2.622118 5.468355 5.876635 11 12 13 14 15 11 C 0.000000 12 H 1.104538 0.000000 13 H 1.103710 1.745582 0.000000 14 S 1.793628 2.450611 2.461894 0.000000 15 O 2.689712 2.885313 3.197902 1.441485 0.000000 16 O 2.645461 3.595982 2.919773 1.445898 2.483244 17 C 2.607408 2.992483 3.627764 1.792518 2.688115 18 H 2.988476 2.961889 4.074905 2.450340 2.886595 19 H 3.629119 4.078262 4.582147 2.461525 3.193994 16 17 18 19 16 O 0.000000 17 C 2.643079 0.000000 18 H 3.594961 1.104660 0.000000 19 H 2.919661 1.103615 1.745423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4165805 0.7463746 0.6694353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8750362213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000431 -0.000013 0.000182 Rot= 1.000000 0.000000 -0.000129 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.864275770008E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.50D-06 Max=8.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.92D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.10D-08 Max=1.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.62D-09 Max=4.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001839093 0.000076192 -0.002501977 2 6 0.000907110 0.000054626 -0.000107749 3 6 0.000178129 -0.000100711 0.001906801 4 6 0.000128427 -0.000092093 0.001932278 5 6 0.000668874 -0.000068039 0.000191416 6 6 0.001681786 0.000083883 -0.002281795 7 1 0.000209480 0.000019037 -0.000394846 8 1 0.000083247 0.000004823 -0.000012366 9 1 0.000044444 -0.000006124 0.000032328 10 1 0.000186681 0.000007001 -0.000354913 11 6 0.000245430 0.000239247 0.002093527 12 1 0.000084837 0.000154283 0.000198252 13 1 0.000024644 -0.000041801 0.000282521 14 16 -0.002295177 -0.000002078 -0.000342992 15 8 0.000069391 0.000191489 -0.003800954 16 8 -0.004426409 0.000073055 0.000368376 17 6 0.000258228 -0.000439460 0.002262806 18 1 0.000084758 -0.000185300 0.000214714 19 1 0.000027026 0.000031971 0.000314573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004426409 RMS 0.001159653 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 = 0.000000007 at pt 72 Maximum DWI gradient std dev = 0.003319511 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23949 NET REACTION COORDINATE UP TO THIS POINT = 6.68003 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962476 -0.652146 0.350014 2 6 0 1.847020 -1.382870 -0.089505 3 6 0 0.700773 -0.694989 -0.467662 4 6 0 0.678696 0.731428 -0.454612 5 6 0 1.808142 1.446799 -0.076415 6 6 0 2.944611 0.742598 0.352806 7 1 0 3.844032 -1.185130 0.704890 8 1 0 1.868823 -2.470686 -0.090916 9 1 0 1.800651 2.534738 -0.068037 10 1 0 3.813664 1.296327 0.706781 11 6 0 -0.693829 1.303189 -0.619431 12 1 0 -0.957750 1.501198 -1.673617 13 1 0 -0.819641 2.277635 -0.116249 14 16 0 -1.644210 -0.029336 0.112613 15 8 0 -3.005513 -0.045022 -0.361655 16 8 0 -1.405526 -0.048356 1.538503 17 6 0 -0.650988 -1.306226 -0.658372 18 1 0 -0.903269 -1.476700 -1.720308 19 1 0 -0.748107 -2.300669 -0.189332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404057 0.000000 3 C 2.405354 1.389267 0.000000 4 C 2.788791 2.443060 1.426648 0.000000 5 C 2.433085 2.829966 2.442661 1.389402 0.000000 6 C 1.394861 2.432685 2.788302 2.405498 1.404169 7 H 1.089563 2.158291 3.390456 3.877756 3.417943 8 H 2.167391 1.088036 2.158560 3.435436 3.917982 9 H 3.417724 3.917942 3.435196 2.158738 1.087998 10 H 2.156004 3.417581 3.877466 3.390571 2.158276 11 C 4.258137 3.735190 2.441447 1.495961 2.564244 12 H 4.909191 4.323656 3.004708 2.180934 3.194397 13 H 4.806811 4.528917 3.357327 2.179509 2.756288 14 S 4.654655 3.749879 2.505746 2.509262 3.759447 15 O 6.040858 5.040930 3.764339 3.766285 5.047590 16 O 4.566893 3.874325 2.979821 2.987399 3.895011 17 C 3.808121 2.563109 1.495740 2.441641 3.736996 18 H 4.462074 3.198814 2.180171 2.996736 4.312885 19 H 4.095967 2.754451 2.180580 3.361510 4.537694 6 7 8 9 10 6 C 0.000000 7 H 2.156167 0.000000 8 H 3.417514 2.487450 0.000000 9 H 2.167377 4.313959 5.005941 0.000000 10 H 1.089572 2.481644 4.313829 2.487213 0.000000 11 C 3.807591 5.342072 4.592238 2.836050 4.698551 12 H 4.462095 5.994228 5.125459 3.354828 5.336165 13 H 4.092181 5.866417 5.456651 2.633317 4.807064 14 S 4.659491 5.639810 4.282876 4.298160 5.647903 15 O 6.044400 7.025213 5.451266 5.462653 7.031496 16 O 4.577683 5.435534 4.386805 4.419606 5.453428 17 C 4.260104 4.698760 2.833271 4.594783 5.345095 18 H 4.901965 5.338863 3.365624 5.112026 5.985808 19 H 4.815760 4.809552 2.624293 5.467361 5.878022 11 12 13 14 15 11 C 0.000000 12 H 1.104613 0.000000 13 H 1.103887 1.745659 0.000000 14 S 1.792968 2.450384 2.460570 0.000000 15 O 2.688495 2.881904 3.198905 1.441638 0.000000 16 O 2.643835 3.594348 2.914051 1.445854 2.484063 17 C 2.610057 3.001076 3.628553 1.792025 2.687463 18 H 2.997261 2.978762 4.083507 2.450195 2.883586 19 H 3.629837 4.086716 4.579445 2.460310 3.195859 16 17 18 19 16 O 0.000000 17 C 2.641557 0.000000 18 H 3.593366 1.104724 0.000000 19 H 2.913851 1.103787 1.745533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4216547 0.7442234 0.6671290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7644045660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000424 -0.000013 0.000163 Rot= 1.000000 0.000002 -0.000127 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.870079413136E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.88D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.70D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.07D-08 Max=1.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.58D-09 Max=4.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001750934 0.000065228 -0.002421802 2 6 0.000877959 0.000055351 -0.000125479 3 6 0.000201510 -0.000080262 0.001805557 4 6 0.000159109 -0.000076463 0.001830573 5 6 0.000676213 -0.000061309 0.000153674 6 6 0.001614999 0.000075146 -0.002217654 7 1 0.000197225 0.000017197 -0.000380000 8 1 0.000079329 0.000004836 -0.000013619 9 1 0.000046774 -0.000005546 0.000028143 10 1 0.000177861 0.000005533 -0.000343043 11 6 0.000254297 0.000199541 0.002009200 12 1 0.000079455 0.000137260 0.000188100 13 1 0.000024102 -0.000038513 0.000263868 14 16 -0.002177905 -0.000001503 -0.000188015 15 8 0.000158683 0.000156337 -0.003700394 16 8 -0.004494323 0.000058456 0.000433996 17 6 0.000267316 -0.000375463 0.002176005 18 1 0.000079028 -0.000167017 0.000205180 19 1 0.000027433 0.000031190 0.000295709 ------------------------------------------------------------------- Cartesian Forces: Max 0.004494323 RMS 0.001132233 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003204377 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23950 NET REACTION COORDINATE UP TO THIS POINT = 6.91953 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970168 -0.651814 0.339352 2 6 0 1.850856 -1.382724 -0.090123 3 6 0 0.701611 -0.695257 -0.459800 4 6 0 0.679377 0.731072 -0.446632 5 6 0 1.811116 1.446632 -0.075834 6 6 0 2.951751 0.742863 0.343028 7 1 0 3.855293 -1.184665 0.685418 8 1 0 1.872961 -2.470545 -0.091683 9 1 0 1.803142 2.534576 -0.066668 10 1 0 3.823778 1.296883 0.689126 11 6 0 -0.692646 1.304001 -0.610561 12 1 0 -0.953750 1.508312 -1.664345 13 1 0 -0.818358 2.276022 -0.102340 14 16 0 -1.647746 -0.029336 0.112382 15 8 0 -3.004947 -0.044548 -0.373972 16 8 0 -1.420658 -0.048178 1.540117 17 6 0 -0.649746 -1.307772 -0.648765 18 1 0 -0.899315 -1.485357 -1.710263 19 1 0 -0.746636 -2.299553 -0.173706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.405594 1.389257 0.000000 4 C 2.788883 2.442866 1.426563 0.000000 5 C 2.432953 2.829672 2.442564 1.389370 0.000000 6 C 1.394804 2.432635 2.788521 2.405698 1.404203 7 H 1.089558 2.158347 3.390686 3.877890 3.417878 8 H 2.167357 1.088046 2.158522 3.435256 3.917697 9 H 3.417585 3.917662 3.435076 2.158668 1.088012 10 H 2.156017 3.417593 3.877702 3.390773 2.158332 11 C 4.259549 3.736141 2.442072 1.495850 2.564196 12 H 4.906942 4.324590 3.007801 2.180374 3.189303 13 H 4.808352 4.528938 3.356573 2.179133 2.757304 14 S 4.665204 3.756712 2.508052 2.511219 3.765320 15 O 6.048108 5.044810 3.764222 3.765782 5.050442 16 O 4.591903 3.891209 2.987040 2.994087 3.910258 17 C 3.809256 2.563339 1.495677 2.442194 3.737758 18 H 4.457422 3.193560 2.179652 3.000265 4.314435 19 H 4.097915 2.755816 2.180146 3.360460 4.537133 6 7 8 9 10 6 C 0.000000 7 H 2.156150 0.000000 8 H 3.417418 2.487370 0.000000 9 H 2.167346 4.313898 5.005671 0.000000 10 H 1.089565 2.481751 4.313798 2.487183 0.000000 11 C 3.808653 5.343854 4.593340 2.835330 4.699715 12 H 4.457398 5.991695 5.127851 3.347573 5.329944 13 H 4.094222 5.868555 5.456483 2.634462 4.809840 14 S 4.669568 5.652132 4.289117 4.302829 5.659423 15 O 6.051145 7.034562 5.455194 5.464800 7.039964 16 O 4.601818 5.464227 4.402109 4.432299 5.480646 17 C 4.261401 4.700061 2.833096 4.595556 5.346643 18 H 4.900171 5.332542 3.357962 5.115129 5.983772 19 H 4.816781 4.812361 2.626453 5.466410 5.879414 11 12 13 14 15 11 C 0.000000 12 H 1.104708 0.000000 13 H 1.104045 1.745730 0.000000 14 S 1.792387 2.450052 2.459403 0.000000 15 O 2.687247 2.878167 3.200000 1.441793 0.000000 16 O 2.642689 3.592944 2.909009 1.445805 2.484698 17 C 2.612405 3.009011 3.629130 1.791577 2.686674 18 H 3.005424 2.994515 4.091447 2.449936 2.880155 19 H 3.630339 4.094476 4.576693 2.459214 3.197675 16 17 18 19 16 O 0.000000 17 C 2.640471 0.000000 18 H 3.591971 1.104808 0.000000 19 H 2.908640 1.103946 1.745633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4264234 0.7420590 0.6648642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6515361028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000417 -0.000012 0.000152 Rot= 1.000000 0.000002 -0.000126 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.875725743123E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.41D-06 Max=8.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.49D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.04D-08 Max=1.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.54D-09 Max=4.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001665397 0.000056625 -0.002344092 2 6 0.000848769 0.000055494 -0.000141884 3 6 0.000216792 -0.000064957 0.001717898 4 6 0.000180060 -0.000064944 0.001742625 5 6 0.000676328 -0.000056316 0.000117891 6 6 0.001547272 0.000068438 -0.002155627 7 1 0.000185706 0.000015707 -0.000365722 8 1 0.000075893 0.000004820 -0.000015203 9 1 0.000048284 -0.000005093 0.000023711 10 1 0.000169159 0.000004440 -0.000331705 11 6 0.000258782 0.000174145 0.001946864 12 1 0.000074638 0.000125972 0.000181349 13 1 0.000024064 -0.000036525 0.000251024 14 16 -0.002071321 -0.000001724 -0.000075498 15 8 0.000237252 0.000127796 -0.003605282 16 8 -0.004510767 0.000048871 0.000467831 17 6 0.000271800 -0.000329724 0.002106088 18 1 0.000074078 -0.000153928 0.000198141 19 1 0.000027815 0.000030903 0.000281591 ------------------------------------------------------------------- Cartesian Forces: Max 0.004510767 RMS 0.001105302 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003149349 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23951 NET REACTION COORDINATE UP TO THIS POINT = 7.15904 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977683 -0.651511 0.328751 2 6 0 1.854663 -1.382572 -0.090828 3 6 0 0.702529 -0.695473 -0.452101 4 6 0 0.680156 0.730753 -0.438815 5 6 0 1.814160 1.446479 -0.075392 6 6 0 2.958773 0.743110 0.333264 7 1 0 3.866211 -1.184243 0.666155 8 1 0 1.877032 -2.470397 -0.092560 9 1 0 1.805769 2.534427 -0.065502 10 1 0 3.833673 1.297393 0.671579 11 6 0 -0.691419 1.304746 -0.601703 12 1 0 -0.949877 1.515106 -1.655064 13 1 0 -0.817034 2.274409 -0.088660 14 16 0 -1.651200 -0.029337 0.112309 15 8 0 -3.004115 -0.044150 -0.386305 16 8 0 -1.436191 -0.048022 1.541861 17 6 0 -0.648458 -1.309185 -0.639193 18 1 0 -0.895492 -1.493633 -1.700215 19 1 0 -0.745106 -2.298365 -0.158352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404163 0.000000 3 C 2.405823 1.389257 0.000000 4 C 2.788985 2.442684 1.426464 0.000000 5 C 2.432833 2.829383 2.442456 1.389354 0.000000 6 C 1.394756 2.432578 2.788719 2.405899 1.404232 7 H 1.089554 2.158399 3.390911 3.878030 3.417821 8 H 2.167322 1.088056 2.158490 3.435079 3.917418 9 H 3.417458 3.917387 3.434946 2.158612 1.088026 10 H 2.156032 3.417596 3.877916 3.390977 2.158385 11 C 4.260867 3.737005 2.442611 1.495733 2.564179 12 H 4.904638 4.325368 3.010685 2.179788 3.184332 13 H 4.809897 4.528960 3.355795 2.178775 2.758410 14 S 4.675522 3.763454 2.510446 2.513304 3.771205 15 O 6.054924 5.048406 3.764009 3.765248 5.053159 16 O 4.617155 3.908506 2.994862 3.001415 3.926045 17 C 3.810296 2.563534 1.495598 2.442686 3.738455 18 H 4.452793 3.188388 2.179111 3.003614 4.315846 19 H 4.099824 2.757179 2.179725 3.359404 4.536583 6 7 8 9 10 6 C 0.000000 7 H 2.156142 0.000000 8 H 3.417325 2.487303 0.000000 9 H 2.167315 4.313844 5.005405 0.000000 10 H 1.089559 2.481855 4.313768 2.487155 0.000000 11 C 3.809658 5.345514 4.594330 2.834708 4.700825 12 H 4.452748 5.989094 5.130016 3.340554 5.323816 13 H 4.096292 5.870673 5.456298 2.635762 4.812650 14 S 4.679460 5.664131 4.295249 4.307568 5.670699 15 O 6.057523 7.043357 5.458805 5.466897 7.047993 16 O 4.626262 5.493026 4.417768 4.445556 5.508085 17 C 4.262593 4.701254 2.832900 4.596271 5.348072 18 H 4.898307 5.326279 3.350450 5.118043 5.981659 19 H 4.817777 4.815115 2.628598 5.465480 5.880772 11 12 13 14 15 11 C 0.000000 12 H 1.104817 0.000000 13 H 1.104191 1.745797 0.000000 14 S 1.791863 2.449646 2.458346 0.000000 15 O 2.685979 2.874182 3.201192 1.441948 0.000000 16 O 2.641881 3.591685 2.904418 1.445752 2.485202 17 C 2.614553 3.016532 3.629552 1.791161 2.685775 18 H 3.013188 3.009569 4.098952 2.449592 2.876396 19 H 3.630682 4.101785 4.573871 2.458201 3.199465 16 17 18 19 16 O 0.000000 17 C 2.639707 0.000000 18 H 3.590711 1.104905 0.000000 19 H 2.903853 1.104096 1.745725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4309335 0.7398985 0.6626428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5376515400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000410 -0.000011 0.000146 Rot= 1.000000 0.000002 -0.000125 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.881222673730E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.36D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=8.28D-08 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.50D-09 Max=4.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001582998 0.000049729 -0.002269274 2 6 0.000819400 0.000055346 -0.000156047 3 6 0.000226193 -0.000053315 0.001640536 4 6 0.000194051 -0.000056291 0.001664955 5 6 0.000670941 -0.000052560 0.000085104 6 6 0.001479885 0.000063235 -0.002095749 7 1 0.000174871 0.000014489 -0.000352130 8 1 0.000072725 0.000004788 -0.000016776 9 1 0.000049115 -0.000004736 0.000019391 10 1 0.000160668 0.000003612 -0.000320911 11 6 0.000260139 0.000158260 0.001898839 12 1 0.000070278 0.000118546 0.000176838 13 1 0.000024294 -0.000035428 0.000242050 14 16 -0.001973118 -0.000002410 0.000006161 15 8 0.000307114 0.000104574 -0.003513550 16 8 -0.004490339 0.000042299 0.000479292 17 6 0.000272925 -0.000296661 0.002047704 18 1 0.000069728 -0.000144446 0.000192820 19 1 0.000028131 0.000030970 0.000270747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490339 RMS 0.001078451 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 = 0.000000004 at pt 73 Maximum DWI gradient std dev = 0.003134095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 7.39856 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985019 -0.651230 0.318210 2 6 0 1.858435 -1.382415 -0.091612 3 6 0 0.703507 -0.695648 -0.444539 4 6 0 0.681010 0.730463 -0.431133 5 6 0 1.817254 1.446336 -0.075084 6 6 0 2.965667 0.743342 0.323514 7 1 0 3.876797 -1.183853 0.647091 8 1 0 1.881039 -2.470244 -0.093544 9 1 0 1.808500 2.534288 -0.064539 10 1 0 3.843344 1.297869 0.654133 11 6 0 -0.690157 1.305454 -0.592813 12 1 0 -0.946124 1.521739 -1.645706 13 1 0 -0.815657 2.272777 -0.075050 14 16 0 -1.654577 -0.029339 0.112354 15 8 0 -3.003031 -0.043815 -0.398653 16 8 0 -1.452021 -0.047883 1.543671 17 6 0 -0.647137 -1.310504 -0.629623 18 1 0 -0.891788 -1.501671 -1.690119 19 1 0 -0.743520 -2.297107 -0.143137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404200 0.000000 3 C 2.406045 1.389267 0.000000 4 C 2.789094 2.442510 1.426351 0.000000 5 C 2.432722 2.829099 2.442340 1.389351 0.000000 6 C 1.394717 2.432517 2.788900 2.406100 1.404255 7 H 1.089549 2.158447 3.391130 3.878173 3.417769 8 H 2.167286 1.088066 2.158464 3.434903 3.917142 9 H 3.417340 3.917115 3.434806 2.158566 1.088039 10 H 2.156050 3.417590 3.878113 3.391181 2.158435 11 C 4.262100 3.737802 2.443091 1.495612 2.564176 12 H 4.902310 4.326068 3.013451 2.179190 3.179433 13 H 4.811404 4.528959 3.354986 2.178426 2.759570 14 S 4.685614 3.770102 2.512899 2.515481 3.777084 15 O 6.061319 5.051730 3.763697 3.764667 5.055728 16 O 4.642532 3.926098 3.003145 3.009235 3.942235 17 C 3.811245 2.563692 1.495508 2.443137 3.739104 18 H 4.448176 3.183264 2.178557 3.006852 4.317174 19 H 4.101677 2.758529 2.179312 3.358334 4.536029 6 7 8 9 10 6 C 0.000000 7 H 2.156141 0.000000 8 H 3.417235 2.487246 0.000000 9 H 2.167281 4.313797 5.005142 0.000000 10 H 1.089553 2.481957 4.313738 2.487129 0.000000 11 C 3.810600 5.347063 4.595238 2.834147 4.701868 12 H 4.448127 5.986460 5.132054 3.333661 5.317741 13 H 4.098345 5.872725 5.456075 2.637176 4.815438 14 S 4.689166 5.675821 4.301278 4.312352 5.681738 15 O 6.063538 7.051617 5.462123 5.468919 7.055588 16 O 4.650891 5.521828 4.433689 4.459253 5.535631 17 C 4.263696 4.702341 2.832675 4.596944 5.349397 18 H 4.896403 5.320053 3.343016 5.120843 5.979499 19 H 4.818730 4.817792 2.630731 5.464555 5.882075 11 12 13 14 15 11 C 0.000000 12 H 1.104935 0.000000 13 H 1.104329 1.745863 0.000000 14 S 1.791380 2.449189 2.457366 0.000000 15 O 2.684699 2.870012 3.202486 1.442104 0.000000 16 O 2.641311 3.590511 2.900116 1.445697 2.485612 17 C 2.616571 3.023808 3.629855 1.790768 2.684788 18 H 3.020710 3.024224 4.106178 2.449187 2.872381 19 H 3.630909 4.108813 4.570960 2.457248 3.201250 16 17 18 19 16 O 0.000000 17 C 2.639177 0.000000 18 H 3.589535 1.105012 0.000000 19 H 2.899362 1.104239 1.745811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4352218 0.7377537 0.6604656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4236177221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000403 -0.000010 0.000145 Rot= 1.000000 0.000002 -0.000124 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886575195296E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.31D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=8.07D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.99D-08 Max=1.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.46D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001503971 0.000044162 -0.002197422 2 6 0.000789792 0.000055025 -0.000167679 3 6 0.000231397 -0.000044368 0.001571132 4 6 0.000203068 -0.000049576 0.001595126 5 6 0.000661322 -0.000049668 0.000055697 6 6 0.001413652 0.000059076 -0.002037931 7 1 0.000164668 0.000013480 -0.000339245 8 1 0.000069713 0.000004749 -0.000018159 9 1 0.000049395 -0.000004449 0.000015372 10 1 0.000152437 0.000002966 -0.000310648 11 6 0.000259260 0.000148602 0.001859804 12 1 0.000066303 0.000113653 0.000173758 13 1 0.000024640 -0.000034935 0.000235582 14 16 -0.001881556 -0.000003320 0.000065427 15 8 0.000369763 0.000085681 -0.003423824 16 8 -0.004443700 0.000037440 0.000475186 17 6 0.000271664 -0.000272368 0.001997043 18 1 0.000065854 -0.000137429 0.000188657 19 1 0.000028356 0.000031279 0.000262122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004443700 RMS 0.001051573 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 = 0.000000004 at pt 73 Maximum DWI gradient std dev = 0.003145337 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 7.63807 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992178 -0.650967 0.307725 2 6 0 1.862166 -1.382253 -0.092466 3 6 0 0.704530 -0.695791 -0.437092 4 6 0 0.681921 0.730194 -0.423567 5 6 0 1.820379 1.446199 -0.074901 6 6 0 2.972429 0.743565 0.313775 7 1 0 3.887062 -1.183489 0.628212 8 1 0 1.884984 -2.470087 -0.094627 9 1 0 1.811311 2.534155 -0.063769 10 1 0 3.852788 1.298317 0.636778 11 6 0 -0.688870 1.306146 -0.583859 12 1 0 -0.942484 1.528319 -1.636225 13 1 0 -0.814224 2.271110 -0.061398 14 16 0 -1.657882 -0.029344 0.112491 15 8 0 -3.001704 -0.043533 -0.411012 16 8 0 -1.468074 -0.047756 1.545501 17 6 0 -0.645790 -1.311758 -0.620028 18 1 0 -0.888190 -1.509573 -1.679941 19 1 0 -0.741882 -2.295777 -0.127967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404229 0.000000 3 C 2.406262 1.389287 0.000000 4 C 2.789209 2.442343 1.426228 0.000000 5 C 2.432616 2.828816 2.442217 1.389359 0.000000 6 C 1.394685 2.432451 2.789070 2.406300 1.404273 7 H 1.089545 2.158492 3.391347 3.878318 3.417719 8 H 2.167248 1.088075 2.158444 3.434729 3.916869 9 H 3.417230 3.916844 3.434660 2.158530 1.088051 10 H 2.156069 3.417577 3.878297 3.391385 2.158481 11 C 4.263253 3.738548 2.443534 1.495487 2.564173 12 H 4.899979 4.326741 3.016163 2.178585 3.174569 13 H 4.812846 4.528917 3.354141 2.178081 2.760760 14 S 4.695487 3.776654 2.515390 2.517724 3.782942 15 O 6.067305 5.054788 3.763282 3.764028 5.058138 16 O 4.667955 3.943896 3.011782 3.017434 3.958728 17 C 3.812110 2.563813 1.495409 2.443559 3.739717 18 H 4.443566 3.178167 2.177997 3.010030 4.318459 19 H 4.103466 2.759864 2.178904 3.357245 4.535458 6 7 8 9 10 6 C 0.000000 7 H 2.156145 0.000000 8 H 3.417146 2.487197 0.000000 9 H 2.167245 4.313753 5.004880 0.000000 10 H 1.089547 2.482057 4.313708 2.487105 0.000000 11 C 3.811476 5.348509 4.596086 2.833620 4.702837 12 H 4.443521 5.983819 5.134038 3.326816 5.311692 13 H 4.100352 5.874684 5.455802 2.638680 4.818171 14 S 4.698690 5.687216 4.307207 4.317163 5.692543 15 O 6.069193 7.059362 5.465161 5.470847 7.062754 16 O 4.675618 5.550567 4.449799 4.473296 5.563206 17 C 4.264722 4.703329 2.832418 4.597588 5.350632 18 H 4.894478 5.313844 3.335611 5.123578 5.977316 19 H 4.819630 4.820385 2.632854 5.463621 5.883310 11 12 13 14 15 11 C 0.000000 12 H 1.105059 0.000000 13 H 1.104461 1.745930 0.000000 14 S 1.790928 2.448697 2.456437 0.000000 15 O 2.683414 2.865703 3.203884 1.442260 0.000000 16 O 2.640905 3.589378 2.895994 1.445643 2.485957 17 C 2.618508 3.030960 3.630066 1.790392 2.683731 18 H 3.028101 3.038691 4.113236 2.448738 2.868169 19 H 3.631046 4.115676 4.567944 2.456338 3.203047 16 17 18 19 16 O 0.000000 17 C 2.638820 0.000000 18 H 3.588405 1.105126 0.000000 19 H 2.895073 1.104378 1.745894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4393165 0.7356327 0.6583325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3100492176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000396 -0.000009 0.000147 Rot= 1.000000 0.000002 -0.000123 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891786803512E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.87D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.96D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.43D-09 Max=4.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428329 0.000039568 -0.002128431 2 6 0.000760094 0.000054595 -0.000176768 3 6 0.000233556 -0.000037372 0.001507907 4 6 0.000208471 -0.000044231 0.001531409 5 6 0.000648538 -0.000047367 0.000029726 6 6 0.001349013 0.000055714 -0.001982067 7 1 0.000155045 0.000012630 -0.000327038 8 1 0.000066799 0.000004703 -0.000019275 9 1 0.000049233 -0.000004214 0.000011739 10 1 0.000144489 0.000002448 -0.000300872 11 6 0.000256775 0.000142868 0.001826173 12 1 0.000062663 0.000110379 0.000171569 13 1 0.000025002 -0.000034850 0.000230674 14 16 -0.001795401 -0.000004318 0.000108351 15 8 0.000426377 0.000070356 -0.003335199 16 8 -0.004378548 0.000033481 0.000460379 17 6 0.000268708 -0.000254061 0.001951495 18 1 0.000062375 -0.000132080 0.000185258 19 1 0.000028479 0.000031752 0.000254971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004378548 RMS 0.001024688 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.003175598 at pt 36 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 = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 7.87759 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999164 -0.650720 0.297292 2 6 0 1.865852 -1.382088 -0.093382 3 6 0 0.705587 -0.695908 -0.429743 4 6 0 0.682877 0.729942 -0.416099 5 6 0 1.823522 1.446068 -0.074832 6 6 0 2.979056 0.743779 0.304044 7 1 0 3.897021 -1.183145 0.609503 8 1 0 1.888867 -2.469926 -0.095798 9 1 0 1.814181 2.534028 -0.063181 10 1 0 3.862008 1.298743 0.619502 11 6 0 -0.687563 1.306835 -0.574822 12 1 0 -0.938950 1.534917 -1.626592 13 1 0 -0.812733 2.269397 -0.047633 14 16 0 -1.661119 -0.029350 0.112699 15 8 0 -3.000143 -0.043295 -0.423381 16 8 0 -1.484295 -0.047639 1.547317 17 6 0 -0.644425 -1.312968 -0.610392 18 1 0 -0.884688 -1.517410 -1.669658 19 1 0 -0.740196 -2.294374 -0.112777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404250 0.000000 3 C 2.406473 1.389315 0.000000 4 C 2.789326 2.442182 1.426097 0.000000 5 C 2.432515 2.828534 2.442090 1.389378 0.000000 6 C 1.394661 2.432382 2.789230 2.406499 1.404285 7 H 1.089541 2.158534 3.391560 3.878464 3.417671 8 H 2.167208 1.088085 2.158428 3.434555 3.916596 9 H 3.417126 3.916574 3.434507 2.158501 1.088063 10 H 2.156091 3.417557 3.878471 3.391590 2.158524 11 C 4.264336 3.739254 2.443951 1.495360 2.564162 12 H 4.897661 4.327421 3.018863 2.177981 3.169718 13 H 4.814209 4.528825 3.353258 2.177736 2.761965 14 S 4.705147 3.783106 2.517904 2.520013 3.788767 15 O 6.072892 5.057586 3.762763 3.763321 5.060380 16 O 4.693364 3.961834 3.020696 3.025932 3.975447 17 C 3.812899 2.563897 1.495302 2.443964 3.740303 18 H 4.438957 3.173079 2.177436 3.013181 4.319731 19 H 4.105187 2.761183 2.178497 3.356133 4.534865 6 7 8 9 10 6 C 0.000000 7 H 2.156154 0.000000 8 H 3.417059 2.487155 0.000000 9 H 2.167206 4.313712 5.004619 0.000000 10 H 1.089542 2.482155 4.313677 2.487083 0.000000 11 C 3.812287 5.349863 4.596888 2.833108 4.703730 12 H 4.438922 5.981187 5.136015 3.319971 5.305650 13 H 4.102298 5.876534 5.455469 2.640255 4.820834 14 S 4.708032 5.698331 4.313036 4.321984 5.703123 15 O 6.074493 7.066610 5.467931 5.472664 7.069497 16 O 4.700380 5.579196 4.466041 4.487611 5.590755 17 C 4.265679 4.704224 2.832124 4.598212 5.351785 18 H 4.892544 5.307640 3.328202 5.126286 5.975122 19 H 4.820472 4.822893 2.634972 5.462670 5.884471 11 12 13 14 15 11 C 0.000000 12 H 1.105187 0.000000 13 H 1.104591 1.745997 0.000000 14 S 1.790499 2.448182 2.455545 0.000000 15 O 2.682129 2.861292 3.205386 1.442416 0.000000 16 O 2.640616 3.588256 2.891974 1.445589 2.486255 17 C 2.620399 3.038068 3.630201 1.790028 2.682620 18 H 3.035438 3.053113 4.120200 2.448257 2.863803 19 H 3.631110 4.122452 4.564812 2.455457 3.204870 16 17 18 19 16 O 0.000000 17 C 2.638587 0.000000 18 H 3.587294 1.105245 0.000000 19 H 2.890919 1.104514 1.745975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4432395 0.7335408 0.6562435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1973829971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000390 -0.000009 0.000151 Rot= 1.000000 0.000002 -0.000123 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896860222007E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.28D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.67D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.93D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.39D-09 Max=4.19D-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 0.001355986 0.000035731 -0.002062112 2 6 0.000730465 0.000054083 -0.000183530 3 6 0.000233554 -0.000031826 0.001449710 4 6 0.000211258 -0.000039835 0.001472515 5 6 0.000633371 -0.000045469 0.000007001 6 6 0.001286230 0.000052910 -0.001927936 7 1 0.000145954 0.000011909 -0.000315464 8 1 0.000063953 0.000004656 -0.000020115 9 1 0.000048721 -0.000004016 0.000008517 10 1 0.000136836 0.000002023 -0.000291552 11 6 0.000253126 0.000139549 0.001795542 12 1 0.000059311 0.000108100 0.000169897 13 1 0.000025331 -0.000035041 0.000226689 14 16 -0.001713668 -0.000005304 0.000139481 15 8 0.000477719 0.000057988 -0.003247191 16 8 -0.004300411 0.000029927 0.000438216 17 6 0.000264551 -0.000239890 0.001909191 18 1 0.000059206 -0.000127831 0.000182360 19 1 0.000028508 0.000032337 0.000248781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300411 RMS 0.000997857 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.003224424 at pt 36 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 = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 8.11711 # 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 3.005979 -0.650486 0.286904 2 6 0 1.869490 -1.381919 -0.094351 3 6 0 0.706671 -0.696004 -0.422479 4 6 0 0.683868 0.729705 -0.408716 5 6 0 1.826672 1.445941 -0.074868 6 6 0 2.985549 0.743987 0.294318 7 1 0 3.906685 -1.182819 0.590947 8 1 0 1.892685 -2.469763 -0.097045 9 1 0 1.817092 2.533906 -0.062760 10 1 0 3.871007 1.299151 0.602292 11 6 0 -0.686241 1.307530 -0.565689 12 1 0 -0.935515 1.541582 -1.616789 13 1 0 -0.811185 2.267629 -0.033709 14 16 0 -1.664289 -0.029359 0.112963 15 8 0 -2.998355 -0.043094 -0.435756 16 8 0 -1.500644 -0.047532 1.549093 17 6 0 -0.643046 -1.314145 -0.600702 18 1 0 -0.881272 -1.525231 -1.659253 19 1 0 -0.738466 -2.292896 -0.097523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404264 0.000000 3 C 2.406681 1.389352 0.000000 4 C 2.789447 2.442024 1.425957 0.000000 5 C 2.432417 2.828252 2.441959 1.389407 0.000000 6 C 1.394642 2.432309 2.789383 2.406698 1.404291 7 H 1.089537 2.158573 3.391771 3.878611 3.417622 8 H 2.167166 1.088094 2.158416 3.434380 3.916323 9 H 3.417026 3.916304 3.434349 2.158478 1.088074 10 H 2.156114 3.417531 3.878637 3.391794 2.158564 11 C 4.265352 3.739928 2.444353 1.495233 2.564136 12 H 4.895364 4.328133 3.021579 2.177380 3.164861 13 H 4.815488 4.528675 3.352334 2.177389 2.763178 14 S 4.714601 3.789459 2.520429 2.522334 3.794549 15 O 6.078090 5.060131 3.762138 3.762540 5.062445 16 O 4.718721 3.979862 3.029826 3.034667 3.992336 17 C 3.813616 2.563946 1.495191 2.444357 3.740867 18 H 4.434346 3.167989 2.176876 3.016329 4.321007 19 H 4.106843 2.762485 2.178091 3.354995 4.534242 6 7 8 9 10 6 C 0.000000 7 H 2.156168 0.000000 8 H 3.416973 2.487118 0.000000 9 H 2.167166 4.313673 5.004357 0.000000 10 H 1.089538 2.482252 4.313646 2.487063 0.000000 11 C 3.813035 5.351132 4.597654 2.832598 4.704547 12 H 4.434324 5.978575 5.138017 3.313089 5.299599 13 H 4.104178 5.878271 5.455071 2.641891 4.823419 14 S 4.717197 5.709176 4.318766 4.326803 5.713483 15 O 6.079441 7.073377 5.470440 5.474357 7.075825 16 O 4.725134 5.607684 4.482371 4.502140 5.618240 17 C 4.266576 4.705032 2.831793 4.598822 5.352867 18 H 4.890613 5.301432 3.320764 5.128991 5.972929 19 H 4.821253 4.825317 2.637089 5.461694 5.885557 11 12 13 14 15 11 C 0.000000 12 H 1.105318 0.000000 13 H 1.104718 1.746065 0.000000 14 S 1.790089 2.447653 2.454679 0.000000 15 O 2.680846 2.856806 3.206991 1.442571 0.000000 16 O 2.640407 3.587124 2.888007 1.445538 2.486520 17 C 2.622265 3.045185 3.630270 1.789674 2.681466 18 H 3.042770 3.067586 4.127116 2.447753 2.859320 19 H 3.631112 4.129191 4.561551 2.454599 3.206729 16 17 18 19 16 O 0.000000 17 C 2.638447 0.000000 18 H 3.586181 1.105368 0.000000 19 H 2.886853 1.104648 1.746054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4470076 0.7314819 0.6541982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0859299660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000383 -0.000008 0.000157 Rot= 1.000000 0.000002 -0.000122 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901797767210E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.46D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.90D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.36D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286831 0.000032487 -0.001998230 2 6 0.000701051 0.000053510 -0.000188223 3 6 0.000231985 -0.000027382 0.001395543 4 6 0.000212137 -0.000036120 0.001417530 5 6 0.000616445 -0.000043845 -0.000012743 6 6 0.001225416 0.000050522 -0.001875367 7 1 0.000137349 0.000011290 -0.000304464 8 1 0.000061167 0.000004604 -0.000020689 9 1 0.000047936 -0.000003847 0.000005694 10 1 0.000129477 0.000001664 -0.000282634 11 6 0.000248640 0.000137595 0.001766372 12 1 0.000056208 0.000106399 0.000168508 13 1 0.000025593 -0.000035416 0.000223203 14 16 -0.001635763 -0.000006243 0.000161926 15 8 0.000524462 0.000048090 -0.003159504 16 8 -0.004213221 0.000026513 0.000411164 17 6 0.000259539 -0.000228513 0.001868940 18 1 0.000056304 -0.000124302 0.000179773 19 1 0.000028445 0.000032991 0.000243201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213221 RMS 0.000971149 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.003287634 at pt 36 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 = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 8.35663 # 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 3.012628 -0.650262 0.276558 2 6 0 1.873077 -1.381748 -0.095366 3 6 0 0.707774 -0.696082 -0.415287 4 6 0 0.684888 0.729478 -0.401408 5 6 0 1.829819 1.445818 -0.075001 6 6 0 2.991907 0.744190 0.284594 7 1 0 3.916067 -1.182505 0.572528 8 1 0 1.896437 -2.469596 -0.098354 9 1 0 1.820032 2.533788 -0.062492 10 1 0 3.879790 1.299545 0.585138 11 6 0 -0.684907 1.308236 -0.556455 12 1 0 -0.932173 1.548342 -1.606802 13 1 0 -0.809582 2.265798 -0.019598 14 16 0 -1.667396 -0.029369 0.113270 15 8 0 -2.996343 -0.042921 -0.448132 16 8 0 -1.517092 -0.047436 1.550810 17 6 0 -0.641656 -1.315302 -0.590952 18 1 0 -0.877936 -1.533069 -1.648716 19 1 0 -0.736696 -2.291342 -0.082175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404271 0.000000 3 C 2.406887 1.389395 0.000000 4 C 2.789570 2.441871 1.425811 0.000000 5 C 2.432320 2.827970 2.441826 1.389443 0.000000 6 C 1.394629 2.432234 2.789530 2.406897 1.404293 7 H 1.089533 2.158608 3.391981 3.878757 3.417573 8 H 2.167122 1.088103 2.158407 3.434206 3.916051 9 H 3.416931 3.916033 3.434187 2.158460 1.088086 10 H 2.156139 3.417501 3.878796 3.391998 2.158601 11 C 4.266309 3.740575 2.444745 1.495104 2.564093 12 H 4.893093 4.328890 3.024330 2.176786 3.159989 13 H 4.816680 4.528465 3.351368 2.177038 2.764395 14 S 4.723854 3.795709 2.522957 2.524675 3.800281 15 O 6.082908 5.062425 3.761406 3.761680 5.064327 16 O 4.743994 3.997940 3.039129 3.043594 4.009349 17 C 3.814268 2.563962 1.495076 2.444743 3.741414 18 H 4.429731 3.162889 2.176320 3.019489 4.322301 19 H 4.108438 2.763774 2.177685 3.353828 4.533588 6 7 8 9 10 6 C 0.000000 7 H 2.156184 0.000000 8 H 3.416888 2.487085 0.000000 9 H 2.167123 4.313635 5.004096 0.000000 10 H 1.089533 2.482347 4.313615 2.487043 0.000000 11 C 3.813721 5.352323 4.598392 2.832083 4.705291 12 H 4.429723 5.975989 5.140066 3.306150 5.293533 13 H 4.105989 5.879895 5.454604 2.643582 4.825926 14 S 4.726187 5.719764 4.324396 4.331607 5.723630 15 O 6.084041 7.079675 5.472695 5.475912 7.081741 16 O 4.749846 5.636012 4.498753 4.516841 5.645636 17 C 4.267419 4.705758 2.831424 4.599420 5.353885 18 H 4.888689 5.295214 3.313284 5.131711 5.970742 19 H 4.821975 4.827666 2.639209 5.460689 5.886571 11 12 13 14 15 11 C 0.000000 12 H 1.105450 0.000000 13 H 1.104845 1.746135 0.000000 14 S 1.789694 2.447115 2.453832 0.000000 15 O 2.679570 2.852268 3.208699 1.442725 0.000000 16 O 2.640254 3.585965 2.884060 1.445488 2.486759 17 C 2.624121 3.052344 3.630278 1.789328 2.680280 18 H 3.050133 3.082173 4.134016 2.447234 2.854748 19 H 3.631058 4.135924 4.558152 2.453757 3.208632 16 17 18 19 16 O 0.000000 17 C 2.638373 0.000000 18 H 3.585051 1.105494 0.000000 19 H 2.882841 1.104781 1.746132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4506341 0.7294583 0.6521961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9759117783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000376 -0.000007 0.000163 Rot= 1.000000 0.000001 -0.000122 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906601534352E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.35D-08 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.87D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.33D-09 Max=4.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220696 0.000029673 -0.001936560 2 6 0.000672033 0.000052892 -0.000191125 3 6 0.000229264 -0.000023755 0.001344673 4 6 0.000211587 -0.000032932 0.001365754 5 6 0.000598281 -0.000042407 -0.000029809 6 6 0.001166591 0.000048482 -0.001824190 7 1 0.000129190 0.000010752 -0.000293976 8 1 0.000058443 0.000004547 -0.000021026 9 1 0.000046939 -0.000003701 0.000003240 10 1 0.000122403 0.000001357 -0.000274065 11 6 0.000243553 0.000136319 0.001737695 12 1 0.000053328 0.000105007 0.000167249 13 1 0.000025775 -0.000035909 0.000219943 14 16 -0.001561222 -0.000007117 0.000177963 15 8 0.000567085 0.000040260 -0.003072020 16 8 -0.004119790 0.000023101 0.000380940 17 6 0.000253922 -0.000219021 0.001829946 18 1 0.000053625 -0.000121235 0.000177374 19 1 0.000028299 0.000033685 0.000237994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004119790 RMS 0.000944625 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.003364160 at pt 36 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 = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 8.59616 # 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 3.019115 -0.650047 0.266248 2 6 0 1.876609 -1.381574 -0.096420 3 6 0 0.708892 -0.696145 -0.408160 4 6 0 0.685930 0.729262 -0.394166 5 6 0 1.832956 1.445698 -0.075222 6 6 0 2.998130 0.744389 0.274868 7 1 0 3.925178 -1.182203 0.554233 8 1 0 1.900122 -2.469427 -0.099716 9 1 0 1.822986 2.533673 -0.062363 10 1 0 3.888360 1.299926 0.568029 11 6 0 -0.683564 1.308956 -0.547116 12 1 0 -0.928918 1.555214 -1.596626 13 1 0 -0.807928 2.263899 -0.005286 14 16 0 -1.670441 -0.029382 0.113613 15 8 0 -2.994111 -0.042772 -0.460505 16 8 0 -1.533616 -0.047351 1.552453 17 6 0 -0.640258 -1.316443 -0.581136 18 1 0 -0.874673 -1.540947 -1.638040 19 1 0 -0.734890 -2.289709 -0.066713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404272 0.000000 3 C 2.407090 1.389445 0.000000 4 C 2.789694 2.441720 1.425660 0.000000 5 C 2.432226 2.827688 2.441692 1.389487 0.000000 6 C 1.394620 2.432156 2.789673 2.407095 1.404289 7 H 1.089530 2.158641 3.392189 3.878902 3.417524 8 H 2.167076 1.088112 2.158401 3.434032 3.915778 9 H 3.416838 3.915762 3.434022 2.158446 1.088097 10 H 2.156166 3.417466 3.878951 3.392202 2.158635 11 C 4.267210 3.741198 2.445132 1.494976 2.564031 12 H 4.890853 4.329703 3.027126 2.176199 3.155094 13 H 4.817787 4.528192 3.350360 2.176684 2.765613 14 S 4.732912 3.801855 2.525479 2.527027 3.805957 15 O 6.087351 5.064471 3.760568 3.760737 5.066021 16 O 4.769164 4.016039 3.048569 3.052677 4.026454 17 C 3.814860 2.563945 1.494957 2.445126 3.741946 18 H 4.425110 3.157775 2.175770 3.022673 4.323622 19 H 4.109976 2.765053 2.177278 3.352632 4.532899 6 7 8 9 10 6 C 0.000000 7 H 2.156204 0.000000 8 H 3.416804 2.487056 0.000000 9 H 2.167078 4.313599 5.003834 0.000000 10 H 1.089529 2.482441 4.313583 2.487025 0.000000 11 C 3.814350 5.353442 4.599106 2.831557 4.705966 12 H 4.425115 5.973433 5.142173 3.299140 5.287445 13 H 4.107734 5.881409 5.454066 2.645326 4.828360 14 S 4.735006 5.730103 4.329924 4.336387 5.733569 15 O 6.088297 7.085517 5.474700 5.477319 7.087251 16 O 4.774494 5.664164 4.515160 4.531676 5.672924 17 C 4.268213 4.706409 2.831019 4.600010 5.354843 18 H 4.886776 5.288981 3.305752 5.134457 5.968566 19 H 4.822641 4.829945 2.641339 5.459649 5.887513 11 12 13 14 15 11 C 0.000000 12 H 1.105583 0.000000 13 H 1.104972 1.746207 0.000000 14 S 1.789312 2.446573 2.452999 0.000000 15 O 2.678302 2.847693 3.210507 1.442878 0.000000 16 O 2.640141 3.584770 2.880113 1.445442 2.486980 17 C 2.625976 3.059569 3.630230 1.788988 2.679070 18 H 3.057545 3.096913 4.140917 2.446705 2.850111 19 H 3.630952 4.142670 4.554609 2.452927 3.210589 16 17 18 19 16 O 0.000000 17 C 2.638349 0.000000 18 H 3.583891 1.105621 0.000000 19 H 2.878860 1.104913 1.746211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4541293 0.7274717 0.6502367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8674868350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000370 -0.000006 0.000170 Rot= 1.000000 0.000001 -0.000122 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.911273495310E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=6.91D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.32D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.84D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157429 0.000027232 -0.001876871 2 6 0.000643495 0.000052226 -0.000192535 3 6 0.000225730 -0.000020785 0.001296555 4 6 0.000209977 -0.000030132 0.001316644 5 6 0.000579229 -0.000041107 -0.000044511 6 6 0.001109766 0.000046691 -0.001774228 7 1 0.000121444 0.000010279 -0.000283943 8 1 0.000055782 0.000004487 -0.000021159 9 1 0.000045779 -0.000003571 0.000001116 10 1 0.000115603 0.000001087 -0.000265805 11 6 0.000238035 0.000135315 0.001708925 12 1 0.000050642 0.000103741 0.000166016 13 1 0.000025873 -0.000036476 0.000216740 14 16 -0.001489724 -0.000007904 0.000189247 15 8 0.000605947 0.000034158 -0.002984741 16 8 -0.004022117 0.000019640 0.000348782 17 6 0.000247895 -0.000210825 0.001791687 18 1 0.000051138 -0.000118453 0.000175078 19 1 0.000028078 0.000034395 0.000233004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004022117 RMS 0.000918336 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.003452004 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 8.83568 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025443 -0.649840 0.255970 2 6 0 1.880086 -1.381398 -0.097509 3 6 0 0.710022 -0.696195 -0.401088 4 6 0 0.686992 0.729054 -0.386984 5 6 0 1.836077 1.445581 -0.075525 6 6 0 3.004221 0.744585 0.265138 7 1 0 3.934026 -1.181910 0.536050 8 1 0 1.903738 -2.469256 -0.101120 9 1 0 1.825947 2.533561 -0.062360 10 1 0 3.896721 1.300297 0.550957 11 6 0 -0.682214 1.309690 -0.537671 12 1 0 -0.925745 1.562208 -1.586259 13 1 0 -0.806226 2.261928 0.009236 14 16 0 -1.673424 -0.029396 0.113986 15 8 0 -2.991664 -0.042642 -0.472871 16 8 0 -1.550199 -0.047279 1.554011 17 6 0 -0.638855 -1.317574 -0.571252 18 1 0 -0.871477 -1.548880 -1.627219 19 1 0 -0.733050 -2.287997 -0.051126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404267 0.000000 3 C 2.407290 1.389501 0.000000 4 C 2.789819 2.441573 1.425505 0.000000 5 C 2.432132 2.827407 2.441556 1.389538 0.000000 6 C 1.394616 2.432076 2.789812 2.407292 1.404281 7 H 1.089526 2.158671 3.392395 3.879047 3.417473 8 H 2.167029 1.088121 2.158398 3.433857 3.915505 9 H 3.416748 3.915491 3.433854 2.158436 1.088107 10 H 2.156195 3.417428 3.879100 3.392405 2.158666 11 C 4.268061 3.741802 2.445517 1.494847 2.563949 12 H 4.888645 4.330576 3.029976 2.175621 3.150172 13 H 4.818813 4.527857 3.349309 2.176325 2.766835 14 S 4.741779 3.807897 2.527991 2.529383 3.811571 15 O 6.091427 5.066273 3.759624 3.759707 5.067522 16 O 4.794214 4.034135 3.058121 3.061890 4.043622 17 C 3.815396 2.563898 1.494837 2.445508 3.742467 18 H 4.420482 3.152644 2.175226 3.025886 4.324974 19 H 4.111464 2.766325 2.176870 3.351405 4.532175 6 7 8 9 10 6 C 0.000000 7 H 2.156227 0.000000 8 H 3.416721 2.487030 0.000000 9 H 2.167031 4.313563 5.003573 0.000000 10 H 1.089525 2.482533 4.313551 2.487007 0.000000 11 C 3.814924 5.354495 4.599799 2.831016 4.706574 12 H 4.420499 5.970909 5.144348 3.292052 5.281332 13 H 4.109419 5.882818 5.453456 2.647120 4.830725 14 S 4.743654 5.740203 4.335352 4.341134 5.743304 15 O 6.092210 7.090913 5.476460 5.478569 7.092359 16 O 4.799060 5.692131 4.531568 4.546619 5.700088 17 C 4.268963 4.706991 2.830578 4.600593 5.355749 18 H 4.884877 5.282732 3.298164 5.137237 5.966403 19 H 4.823253 4.832163 2.643483 5.458572 5.888390 11 12 13 14 15 11 C 0.000000 12 H 1.105717 0.000000 13 H 1.105098 1.746280 0.000000 14 S 1.788940 2.446029 2.452177 0.000000 15 O 2.677044 2.843096 3.212414 1.443029 0.000000 16 O 2.640056 3.583530 2.876154 1.445399 2.487186 17 C 2.627836 3.066869 3.630125 1.788655 2.677843 18 H 3.065021 3.111831 4.147830 2.446169 2.845429 19 H 3.630793 4.149439 4.550913 2.452109 3.212604 16 17 18 19 16 O 0.000000 17 C 2.638359 0.000000 18 H 3.582693 1.105749 0.000000 19 H 2.874893 1.105045 1.746289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4575015 0.7255230 0.6483196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7607670674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000363 -0.000006 0.000177 Rot= 1.000000 0.000001 -0.000122 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915815550751E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.34D-04 Max=7.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.28D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.81D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096872 0.000025082 -0.001818966 2 6 0.000615539 0.000051520 -0.000192712 3 6 0.000221599 -0.000018333 0.001250756 4 6 0.000207565 -0.000027642 0.001269790 5 6 0.000559588 -0.000039909 -0.000057143 6 6 0.001054895 0.000045101 -0.001725337 7 1 0.000114081 0.000009859 -0.000274316 8 1 0.000053189 0.000004424 -0.000021123 9 1 0.000044496 -0.000003453 -0.000000715 10 1 0.000109065 0.000000847 -0.000257813 11 6 0.000232210 0.000134312 0.001679731 12 1 0.000048129 0.000102493 0.000164751 13 1 0.000025890 -0.000037084 0.000213491 14 16 -0.001421011 -0.000008602 0.000196967 15 8 0.000641344 0.000029493 -0.002897721 16 8 -0.003921637 0.000016128 0.000315563 17 6 0.000241580 -0.000203505 0.001753838 18 1 0.000048815 -0.000115840 0.000172831 19 1 0.000027791 0.000035107 0.000228128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921637 RMS 0.000892320 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.003550635 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 9.07520 # 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 3.031616 -0.649639 0.245720 2 6 0 1.883507 -1.381220 -0.098626 3 6 0 0.711162 -0.696235 -0.394068 4 6 0 0.688068 0.728853 -0.379855 5 6 0 1.839177 1.445466 -0.075902 6 6 0 3.010178 0.744779 0.255404 7 1 0 3.942621 -1.181625 0.517967 8 1 0 1.907284 -2.469083 -0.102558 9 1 0 1.828904 2.533453 -0.062472 10 1 0 3.904876 1.300660 0.533916 11 6 0 -0.680858 1.310439 -0.528121 12 1 0 -0.922650 1.569328 -1.575699 13 1 0 -0.804479 2.259879 0.023968 14 16 0 -1.676348 -0.029413 0.114382 15 8 0 -2.989004 -0.042524 -0.485225 16 8 0 -1.566828 -0.047219 1.555475 17 6 0 -0.637447 -1.318696 -0.561298 18 1 0 -0.868344 -1.556876 -1.616250 19 1 0 -0.731181 -2.286202 -0.035404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404258 0.000000 3 C 2.407490 1.389562 0.000000 4 C 2.789946 2.441428 1.425346 0.000000 5 C 2.432039 2.827125 2.441420 1.389595 0.000000 6 C 1.394616 2.431994 2.789948 2.407489 1.404269 7 H 1.089523 2.158698 3.392601 3.879191 3.417421 8 H 2.166979 1.088130 2.158397 3.433683 3.915233 9 H 3.416661 3.915220 3.433684 2.158430 1.088118 10 H 2.156225 3.417385 3.879247 3.392608 2.158694 11 C 4.268863 3.742387 2.445901 1.494719 2.563847 12 H 4.886471 4.331511 3.032881 2.175053 3.145222 13 H 4.819761 4.527461 3.348214 2.175963 2.768061 14 S 4.750458 3.813833 2.530490 2.531739 3.817119 15 O 6.095140 5.067832 3.758573 3.758588 5.068825 16 O 4.819134 4.052211 3.067764 3.071212 4.060833 17 C 3.815880 2.563822 1.494714 2.445889 3.742976 18 H 4.415846 3.147494 2.174689 3.029134 4.326361 19 H 4.112907 2.767595 2.176462 3.350145 4.531415 6 7 8 9 10 6 C 0.000000 7 H 2.156252 0.000000 8 H 3.416639 2.487006 0.000000 9 H 2.166982 4.313527 5.003311 0.000000 10 H 1.089522 2.482623 4.313518 2.486990 0.000000 11 C 3.815446 5.355487 4.600475 2.830459 4.707120 12 H 4.415875 5.968420 5.146594 3.284881 5.275193 13 H 4.111047 5.884127 5.452775 2.648966 4.833030 14 S 4.752136 5.750069 4.340677 4.345843 5.752840 15 O 6.095782 7.095870 5.477979 5.479655 7.097068 16 O 4.823529 5.719907 4.547961 4.561646 5.727120 17 C 4.269672 4.707508 2.830104 4.601170 5.356605 18 H 4.882995 5.276465 3.290516 5.140055 5.964256 19 H 4.823814 4.834329 2.645648 5.457457 5.889204 11 12 13 14 15 11 C 0.000000 12 H 1.105850 0.000000 13 H 1.105225 1.746356 0.000000 14 S 1.788579 2.445486 2.451365 0.000000 15 O 2.675796 2.838489 3.214419 1.443179 0.000000 16 O 2.639991 3.582239 2.872175 1.445359 2.487381 17 C 2.629703 3.074253 3.629964 1.788326 2.676606 18 H 3.072568 3.126939 4.154759 2.445629 2.840718 19 H 3.630582 4.156233 4.547060 2.451300 3.214684 16 17 18 19 16 O 0.000000 17 C 2.638395 0.000000 18 H 3.581450 1.105878 0.000000 19 H 2.870931 1.105177 1.746368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4607575 0.7236129 0.6464441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6558324749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000357 -0.000005 0.000184 Rot= 1.000000 0.000001 -0.000122 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920229560273E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.25D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.78D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=3.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001038877 0.000023170 -0.001762673 2 6 0.000588228 0.000050780 -0.000191890 3 6 0.000217035 -0.000016303 0.001206937 4 6 0.000204539 -0.000025401 0.001224874 5 6 0.000539582 -0.000038790 -0.000067976 6 6 0.001001928 0.000043669 -0.001677389 7 1 0.000107072 0.000009482 -0.000265047 8 1 0.000050669 0.000004358 -0.000020950 9 1 0.000043122 -0.000003345 -0.000002290 10 1 0.000102778 0.000000631 -0.000250053 11 6 0.000226169 0.000133156 0.001649946 12 1 0.000045768 0.000101199 0.000163418 13 1 0.000025834 -0.000037713 0.000210136 14 16 -0.001354891 -0.000009208 0.000201988 15 8 0.000673522 0.000026016 -0.002811048 16 8 -0.003819384 0.000012594 0.000281915 17 6 0.000235070 -0.000196785 0.001716200 18 1 0.000046633 -0.000113322 0.000170600 19 1 0.000027449 0.000035810 0.000223303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819384 RMS 0.000866609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003659639 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 9.31472 # 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 3.037635 -0.649443 0.235497 2 6 0 1.886869 -1.381040 -0.099768 3 6 0 0.712308 -0.696266 -0.387092 4 6 0 0.689158 0.728658 -0.372775 5 6 0 1.842251 1.445354 -0.076348 6 6 0 3.016004 0.744971 0.245662 7 1 0 3.950971 -1.181347 0.499977 8 1 0 1.910760 -2.468909 -0.104022 9 1 0 1.831851 2.533347 -0.062690 10 1 0 3.912829 1.301015 0.516900 11 6 0 -0.679498 1.311201 -0.518468 12 1 0 -0.919628 1.576573 -1.564946 13 1 0 -0.802690 2.257751 0.038910 14 16 0 -1.679213 -0.029431 0.114798 15 8 0 -2.986132 -0.042417 -0.497564 16 8 0 -1.583493 -0.047173 1.556837 17 6 0 -0.636037 -1.319814 -0.551273 18 1 0 -0.865269 -1.564943 -1.605131 19 1 0 -0.729284 -2.284323 -0.019545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404244 0.000000 3 C 2.407687 1.389628 0.000000 4 C 2.790073 2.441285 1.425184 0.000000 5 C 2.431947 2.826844 2.441284 1.389656 0.000000 6 C 1.394619 2.431911 2.790082 2.407684 1.404252 7 H 1.089519 2.158723 3.392806 3.879335 3.417368 8 H 2.166928 1.088140 2.158398 3.433508 3.914961 9 H 3.416575 3.914950 3.433513 2.158426 1.088129 10 H 2.156255 3.417340 3.879390 3.392811 2.158720 11 C 4.269622 3.742955 2.446284 1.494591 2.563725 12 H 4.884330 4.332511 3.035844 2.174494 3.140241 13 H 4.820635 4.527004 3.347075 2.175596 2.769294 14 S 4.758954 3.819664 2.532970 2.534089 3.822596 15 O 6.098494 5.069151 3.757417 3.757377 5.069928 16 O 4.843913 4.070253 3.077481 3.080627 4.078070 17 C 3.816316 2.563720 1.494591 2.446271 3.743476 18 H 4.411204 3.142325 2.174159 3.032417 4.327786 19 H 4.114312 2.768865 2.176053 3.348851 4.530619 6 7 8 9 10 6 C 0.000000 7 H 2.156279 0.000000 8 H 3.416558 2.486984 0.000000 9 H 2.166931 4.313492 5.003050 0.000000 10 H 1.089518 2.482712 4.313485 2.486973 0.000000 11 C 3.815920 5.356423 4.601134 2.829885 4.707606 12 H 4.411243 5.965967 5.148915 3.277625 5.269028 13 H 4.112624 5.885343 5.452023 2.650865 4.835281 14 S 4.760451 5.759709 4.345900 4.350507 5.762179 15 O 6.099017 7.100397 5.479260 5.480569 7.101381 16 O 4.847891 5.747486 4.564325 4.576738 5.754010 17 C 4.270344 4.707965 2.829598 4.601742 5.357417 18 H 4.881129 5.270180 3.282807 5.142914 5.962127 19 H 4.824328 4.836449 2.647837 5.456301 5.889960 11 12 13 14 15 11 C 0.000000 12 H 1.105984 0.000000 13 H 1.105352 1.746434 0.000000 14 S 1.788226 2.444945 2.450562 0.000000 15 O 2.674562 2.833879 3.216519 1.443327 0.000000 16 O 2.639940 3.580894 2.868175 1.445322 2.487566 17 C 2.631578 3.081723 3.629746 1.788003 2.675364 18 H 3.080187 3.142243 4.161703 2.445088 2.835991 19 H 3.630316 4.163053 4.543043 2.450500 3.216832 16 17 18 19 16 O 0.000000 17 C 2.638449 0.000000 18 H 3.580155 1.106008 0.000000 19 H 2.866966 1.105309 1.746448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4639028 0.7217415 0.6446099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5527402998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000351 -0.000004 0.000191 Rot= 1.000000 0.000001 -0.000122 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924517360181E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.86D-06 Max=8.47D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.21D-08 Max=9.70D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.75D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.20D-09 Max=3.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983304 0.000021455 -0.001707839 2 6 0.000561606 0.000050007 -0.000190268 3 6 0.000212152 -0.000014617 0.001164827 4 6 0.000201037 -0.000023366 0.001181644 5 6 0.000519387 -0.000037736 -0.000077247 6 6 0.000950809 0.000042360 -0.001630281 7 1 0.000100393 0.000009142 -0.000256100 8 1 0.000048224 0.000004290 -0.000020668 9 1 0.000041681 -0.000003245 -0.000003644 10 1 0.000096732 0.000000433 -0.000242497 11 6 0.000219982 0.000131767 0.001619507 12 1 0.000043544 0.000099822 0.000161998 13 1 0.000025710 -0.000038346 0.000206647 14 16 -0.001291208 -0.000009726 0.000204947 15 8 0.000702683 0.000023516 -0.002724833 16 8 -0.003716104 0.000009077 0.000248291 17 6 0.000228435 -0.000190483 0.001678662 18 1 0.000044574 -0.000110848 0.000168362 19 1 0.000027058 0.000036497 0.000218491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716104 RMS 0.000841224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003778675 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 9.55424 # 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 3.043505 -0.649252 0.225297 2 6 0 1.890173 -1.380860 -0.100932 3 6 0 0.713460 -0.696288 -0.380159 4 6 0 0.690258 0.728470 -0.365741 5 6 0 1.845295 1.445244 -0.076859 6 6 0 3.021699 0.745162 0.235913 7 1 0 3.959080 -1.181074 0.482071 8 1 0 1.914166 -2.468734 -0.105507 9 1 0 1.834782 2.533244 -0.063004 10 1 0 3.920581 1.301364 0.499905 11 6 0 -0.678135 1.311976 -0.508714 12 1 0 -0.916676 1.583943 -1.554001 13 1 0 -0.800863 2.255538 0.054059 14 16 0 -1.682020 -0.029451 0.115231 15 8 0 -2.983050 -0.042316 -0.509883 16 8 0 -1.600185 -0.047142 1.558092 17 6 0 -0.634624 -1.320926 -0.541176 18 1 0 -0.862251 -1.573083 -1.593860 19 1 0 -0.727362 -2.282358 -0.003546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389698 0.000000 4 C 2.790200 2.441145 1.425020 0.000000 5 C 2.431856 2.826563 2.441148 1.389723 0.000000 6 C 1.394625 2.431827 2.790213 2.407879 1.404232 7 H 1.089516 2.158746 3.393009 3.879477 3.417314 8 H 2.166876 1.088149 2.158401 3.433334 3.914689 9 H 3.416491 3.914680 3.433341 2.158424 1.088139 10 H 2.156287 3.417292 3.879530 3.393013 2.158743 11 C 4.270339 3.743509 2.446669 1.494463 2.563583 12 H 4.882223 4.333575 3.038866 2.173945 3.135231 13 H 4.821441 4.526487 3.345892 2.175227 2.770535 14 S 4.767269 3.825388 2.535430 2.536431 3.827999 15 O 6.101494 5.070231 3.756154 3.756073 5.070825 16 O 4.868546 4.088247 3.087258 3.090120 4.095317 17 C 3.816708 2.563593 1.494466 2.446654 3.743967 18 H 4.406554 3.137136 2.173638 3.035738 4.329249 19 H 4.115682 2.770140 2.175643 3.347524 4.529786 6 7 8 9 10 6 C 0.000000 7 H 2.156307 0.000000 8 H 3.416478 2.486964 0.000000 9 H 2.166879 4.313457 5.002789 0.000000 10 H 1.089515 2.482800 4.313451 2.486957 0.000000 11 C 3.816349 5.357305 4.601779 2.829294 4.708037 12 H 4.406603 5.963549 5.151310 3.270285 5.262836 13 H 4.114157 5.886472 5.451201 2.652819 4.837485 14 S 4.768602 5.769126 4.351020 4.355120 5.771324 15 O 6.101913 7.104500 5.480306 5.481306 7.105299 16 O 4.872137 5.774864 4.580647 4.591879 5.780752 17 C 4.270982 4.708366 2.829064 4.602309 5.358185 18 H 4.879282 5.263876 3.275038 5.145816 5.960015 19 H 4.824798 4.838532 2.650057 5.455103 5.890662 11 12 13 14 15 11 C 0.000000 12 H 1.106116 0.000000 13 H 1.105479 1.746514 0.000000 14 S 1.787881 2.444407 2.449767 0.000000 15 O 2.673340 2.829276 3.218712 1.443473 0.000000 16 O 2.639900 3.579490 2.864153 1.445289 2.487743 17 C 2.633462 3.089278 3.629468 1.787685 2.674122 18 H 3.087881 3.157747 4.168662 2.444547 2.831262 19 H 3.629995 4.169897 4.538857 2.449708 3.219053 16 17 18 19 16 O 0.000000 17 C 2.638515 0.000000 18 H 3.578805 1.106137 0.000000 19 H 2.862992 1.105440 1.746529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669421 0.7199091 0.6428164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4515317997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000344 -0.000004 0.000198 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928680774326E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.18D-08 Max=9.27D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 12 RMS=1.72D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=3.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930031 0.000019909 -0.001654341 2 6 0.000535698 0.000049204 -0.000188014 3 6 0.000207040 -0.000013222 0.001124215 4 6 0.000197165 -0.000021500 0.001139903 5 6 0.000499137 -0.000036737 -0.000085161 6 6 0.000901481 0.000041143 -0.001583928 7 1 0.000094024 0.000008831 -0.000247440 8 1 0.000045857 0.000004220 -0.000020304 9 1 0.000040194 -0.000003152 -0.000004805 10 1 0.000090917 0.000000251 -0.000235121 11 6 0.000213695 0.000130110 0.001588414 12 1 0.000041440 0.000098342 0.000160485 13 1 0.000025528 -0.000038974 0.000203013 14 16 -0.001229830 -0.000010158 0.000206309 15 8 0.000728999 0.000021806 -0.002639187 16 8 -0.003612348 0.000005623 0.000215027 17 6 0.000221721 -0.000184472 0.001641163 18 1 0.000042623 -0.000108390 0.000166105 19 1 0.000026627 0.000037164 0.000213667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612348 RMS 0.000816182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003907611 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 9.79376 # 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 3.049226 -0.649066 0.215118 2 6 0 1.893418 -1.380678 -0.102115 3 6 0 0.714615 -0.696304 -0.373264 4 6 0 0.691367 0.728286 -0.358750 5 6 0 1.848307 1.445137 -0.077430 6 6 0 3.027263 0.745352 0.226155 7 1 0 3.966956 -1.180805 0.464243 8 1 0 1.917501 -2.468558 -0.107007 9 1 0 1.837691 2.533144 -0.063408 10 1 0 3.928136 1.301707 0.482927 11 6 0 -0.676769 1.312763 -0.498860 12 1 0 -0.913792 1.591435 -1.542866 13 1 0 -0.798998 2.253239 0.069410 14 16 0 -1.684769 -0.029472 0.115678 15 8 0 -2.979761 -0.042218 -0.522179 16 8 0 -1.616898 -0.047126 1.559235 17 6 0 -0.633211 -1.322035 -0.531008 18 1 0 -0.859285 -1.581298 -1.582436 19 1 0 -0.725417 -2.280306 0.012594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408077 1.389772 0.000000 4 C 2.790327 2.441007 1.424853 0.000000 5 C 2.431765 2.826283 2.441013 1.389794 0.000000 6 C 1.394634 2.431742 2.790343 2.408073 1.404208 7 H 1.089513 2.158767 3.393212 3.879618 3.417259 8 H 2.166822 1.088158 2.158405 3.433160 3.914418 9 H 3.416410 3.914410 3.433168 2.158425 1.088149 10 H 2.156320 3.417242 3.879669 3.393215 2.158764 11 C 4.271017 3.744048 2.447054 1.494336 2.563423 12 H 4.880151 4.334703 3.041945 2.173406 3.130191 13 H 4.822182 4.525912 3.344665 2.174854 2.771789 14 S 4.775405 3.831006 2.537867 2.538760 3.833326 15 O 6.104143 5.071074 3.754785 3.754672 5.071515 16 O 4.893025 4.106185 3.097085 3.099680 4.112562 17 C 3.817058 2.563443 1.494341 2.447038 3.744450 18 H 4.401900 3.131928 2.173125 3.039096 4.330751 19 H 4.117025 2.771423 2.175234 3.346162 4.528916 6 7 8 9 10 6 C 0.000000 7 H 2.156337 0.000000 8 H 3.416399 2.486946 0.000000 9 H 2.166825 4.313422 5.002529 0.000000 10 H 1.089511 2.482886 4.313418 2.486942 0.000000 11 C 3.816734 5.358138 4.602410 2.828685 4.708416 12 H 4.401955 5.961167 5.153781 3.262863 5.256620 13 H 4.115649 5.887519 5.450308 2.654829 4.839650 14 S 4.776589 5.778327 4.356039 4.359679 5.780278 15 O 6.104474 7.108184 5.481119 5.481861 7.108826 16 O 4.896259 5.802039 4.596919 4.607055 5.807339 17 C 4.271586 4.708716 2.828502 4.602870 5.358915 18 H 4.877454 5.257556 3.267210 5.148763 5.957923 19 H 4.825227 4.840584 2.652312 5.453861 5.891314 11 12 13 14 15 11 C 0.000000 12 H 1.106249 0.000000 13 H 1.105607 1.746595 0.000000 14 S 1.787545 2.443873 2.448980 0.000000 15 O 2.672131 2.824686 3.220998 1.443616 0.000000 16 O 2.639867 3.578026 2.860109 1.445259 2.487911 17 C 2.635354 3.096916 3.629128 1.787371 2.672884 18 H 3.095648 3.173448 4.175632 2.444008 2.826540 19 H 3.629614 4.176760 4.534498 2.448925 3.221348 16 17 18 19 16 O 0.000000 17 C 2.638588 0.000000 18 H 3.577395 1.106267 0.000000 19 H 2.859008 1.105572 1.746612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698792 0.7181157 0.6410633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3522369730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000338 -0.000003 0.000206 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932721621195E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.40D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.75D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.14D-08 Max=8.83D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.68D-08 Max=1.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878939 0.000018487 -0.001602070 2 6 0.000510527 0.000048375 -0.000185272 3 6 0.000201755 -0.000012066 0.001084930 4 6 0.000192995 -0.000019783 0.001099494 5 6 0.000478947 -0.000035786 -0.000091891 6 6 0.000853887 0.000040016 -0.001538270 7 1 0.000087947 0.000008545 -0.000239040 8 1 0.000043568 0.000004147 -0.000019875 9 1 0.000038678 -0.000003066 -0.000005801 10 1 0.000085323 0.000000083 -0.000227904 11 6 0.000207348 0.000128176 0.001556702 12 1 0.000039447 0.000096755 0.000158876 13 1 0.000025293 -0.000039588 0.000199232 14 16 -0.001170652 -0.000010506 0.000206425 15 8 0.000752623 0.000020727 -0.002554219 16 8 -0.003508523 0.000002276 0.000182364 17 6 0.000214968 -0.000178669 0.001603679 18 1 0.000040767 -0.000105927 0.000163823 19 1 0.000026163 0.000037805 0.000208819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508523 RMS 0.000791496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004046732 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 10.03329 # 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 3.054802 -0.648883 0.204960 2 6 0 1.896602 -1.380495 -0.103315 3 6 0 0.715772 -0.696313 -0.366406 4 6 0 0.692483 0.728106 -0.351800 5 6 0 1.851282 1.445032 -0.078057 6 6 0 3.032696 0.745541 0.216389 7 1 0 3.974603 -1.180541 0.446489 8 1 0 1.920765 -2.468381 -0.108519 9 1 0 1.840574 2.533046 -0.063895 10 1 0 3.935494 1.302045 0.465964 11 6 0 -0.675403 1.313560 -0.488910 12 1 0 -0.910973 1.599045 -1.531542 13 1 0 -0.797100 2.250850 0.084957 14 16 0 -1.687460 -0.029495 0.116139 15 8 0 -2.976264 -0.042121 -0.534447 16 8 0 -1.633625 -0.047126 1.560261 17 6 0 -0.631797 -1.323140 -0.520769 18 1 0 -0.856371 -1.589589 -1.570857 19 1 0 -0.723451 -2.278164 0.028874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404178 0.000000 3 C 2.408270 1.389850 0.000000 4 C 2.790454 2.440871 1.424685 0.000000 5 C 2.431674 2.826004 2.440879 1.389869 0.000000 6 C 1.394646 2.431656 2.790471 2.408266 1.404182 7 H 1.089510 2.158785 3.393413 3.879757 3.417203 8 H 2.166767 1.088167 2.158411 3.432987 3.914149 9 H 3.416329 3.914141 3.432995 2.158428 1.088159 10 H 2.156354 3.417189 3.879805 3.393415 2.158783 11 C 4.271658 3.744573 2.447440 1.494210 2.563245 12 H 4.878113 4.335893 3.045080 2.172877 3.125123 13 H 4.822862 4.525279 3.343394 2.174480 2.773057 14 S 4.783365 3.836518 2.540280 2.541074 3.838573 15 O 6.106442 5.071681 3.753310 3.753174 5.071994 16 O 4.917347 4.124059 3.106953 3.109299 4.129795 17 C 3.817370 2.563271 1.494217 2.447423 3.744924 18 H 4.397240 3.126701 2.172620 3.042492 4.332293 19 H 4.118343 2.772717 2.174824 3.344763 4.528010 6 7 8 9 10 6 C 0.000000 7 H 2.156369 0.000000 8 H 3.416321 2.486929 0.000000 9 H 2.166770 4.313387 5.002269 0.000000 10 H 1.089508 2.482971 4.313383 2.486927 0.000000 11 C 3.817079 5.358924 4.603027 2.828060 4.708746 12 H 4.397302 5.958822 5.156325 3.255359 5.250380 13 H 4.117107 5.888489 5.449346 2.656899 4.841781 14 S 4.784413 5.787314 4.360955 4.364179 5.789041 15 O 6.106699 7.111455 5.481701 5.482229 7.111962 16 O 4.920251 5.829009 4.613133 4.622254 5.833767 17 C 4.272161 4.709017 2.827915 4.603426 5.359607 18 H 4.875646 5.251220 3.259324 5.151754 5.955851 19 H 4.825618 4.842612 2.654607 5.452575 5.891919 11 12 13 14 15 11 C 0.000000 12 H 1.106380 0.000000 13 H 1.105734 1.746679 0.000000 14 S 1.787216 2.443343 2.448202 0.000000 15 O 2.670938 2.820115 3.223374 1.443758 0.000000 16 O 2.639840 3.576500 2.856045 1.445233 2.488073 17 C 2.637253 3.104636 3.628724 1.787063 2.671652 18 H 3.103486 3.189343 4.182607 2.443472 2.821834 19 H 3.629172 4.183636 4.529960 2.448150 3.223723 16 17 18 19 16 O 0.000000 17 C 2.638666 0.000000 18 H 3.575921 1.106396 0.000000 19 H 2.855012 1.105703 1.746695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727174 0.7163613 0.6393501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2548780970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000332 -0.000003 0.000213 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936641718424E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.11D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.65D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=3.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000829928 0.000017175 -0.001550946 2 6 0.000486097 0.000047524 -0.000182152 3 6 0.000196348 -0.000011112 0.001046838 4 6 0.000188588 -0.000018192 0.001060292 5 6 0.000458897 -0.000034876 -0.000097588 6 6 0.000807977 0.000038941 -0.001493253 7 1 0.000082146 0.000008280 -0.000230878 8 1 0.000041358 0.000004072 -0.000019402 9 1 0.000037145 -0.000002984 -0.000006652 10 1 0.000079943 -0.000000074 -0.000220832 11 6 0.000200970 0.000125978 0.001524428 12 1 0.000037554 0.000095059 0.000157174 13 1 0.000025015 -0.000040183 0.000195311 14 16 -0.001113584 -0.000010776 0.000205551 15 8 0.000773685 0.000020142 -0.002470035 16 8 -0.003404937 -0.000000926 0.000150491 17 6 0.000208202 -0.000173022 0.001566202 18 1 0.000038997 -0.000103448 0.000161511 19 1 0.000025672 0.000038421 0.000203940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404937 RMS 0.000767177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004196044 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 10.27281 # 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 3.060232 -0.648703 0.194819 2 6 0 1.899727 -1.380312 -0.104531 3 6 0 0.716931 -0.696317 -0.359581 4 6 0 0.693604 0.727931 -0.344889 5 6 0 1.854220 1.444930 -0.078739 6 6 0 3.038000 0.745729 0.206614 7 1 0 3.982026 -1.180280 0.428803 8 1 0 1.923959 -2.468204 -0.110040 9 1 0 1.843427 2.532951 -0.064459 10 1 0 3.942658 1.302379 0.449015 11 6 0 -0.674035 1.314365 -0.478865 12 1 0 -0.908218 1.606769 -1.520030 13 1 0 -0.795169 2.248370 0.100697 14 16 0 -1.690095 -0.029520 0.116611 15 8 0 -2.972562 -0.042023 -0.546685 16 8 0 -1.650361 -0.047141 1.561167 17 6 0 -0.630384 -1.324242 -0.510459 18 1 0 -0.853506 -1.597955 -1.559123 19 1 0 -0.721464 -2.275930 0.045295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404149 0.000000 3 C 2.408462 1.389930 0.000000 4 C 2.790580 2.440737 1.424515 0.000000 5 C 2.431584 2.825726 2.440746 1.389947 0.000000 6 C 1.394660 2.431569 2.790598 2.408457 1.404152 7 H 1.089507 2.158802 3.393613 3.879895 3.417145 8 H 2.166711 1.088175 2.158418 3.432814 3.913880 9 H 3.416251 3.913874 3.432822 2.158433 1.088169 10 H 2.156389 3.417135 3.879939 3.393615 2.158800 11 C 4.272264 3.745085 2.447827 1.494085 2.563049 12 H 4.876111 4.337147 3.048271 2.172359 3.120028 13 H 4.823485 4.524590 3.342078 2.174103 2.774342 14 S 4.791150 3.841922 2.542666 2.543370 3.843739 15 O 6.108395 5.072053 3.751728 3.751576 5.072260 16 O 4.941506 4.141862 3.116854 3.118968 4.147006 17 C 3.817645 2.563081 1.494092 2.447810 3.745391 18 H 4.392578 3.121458 2.172124 3.045925 4.333874 19 H 4.119643 2.774027 2.174415 3.343328 4.527067 6 7 8 9 10 6 C 0.000000 7 H 2.156401 0.000000 8 H 3.416244 2.486913 0.000000 9 H 2.166714 4.313352 5.002011 0.000000 10 H 1.089505 2.483053 4.313349 2.486913 0.000000 11 C 3.817386 5.359666 4.603632 2.827419 4.709029 12 H 4.392644 5.956515 5.158943 3.247776 5.244119 13 H 4.118535 5.889387 5.448315 2.659032 4.843885 14 S 4.792076 5.796090 4.365769 4.368618 5.797615 15 O 6.108590 7.114316 5.482055 5.482407 7.114710 16 O 4.944106 5.855769 4.629281 4.637466 5.860029 17 C 4.272706 4.709274 2.827305 4.603976 5.360264 18 H 4.873859 5.244871 3.251383 5.154789 5.953800 19 H 4.825974 4.844620 2.656947 5.451243 5.892480 11 12 13 14 15 11 C 0.000000 12 H 1.106511 0.000000 13 H 1.105861 1.746764 0.000000 14 S 1.786895 2.442818 2.447432 0.000000 15 O 2.669759 2.815569 3.225840 1.443897 0.000000 16 O 2.639818 3.574908 2.851964 1.445210 2.488228 17 C 2.639157 3.112435 3.628253 1.786760 2.670430 18 H 3.111394 3.205429 4.189584 2.442939 2.817153 19 H 3.628665 4.190521 4.525239 2.447384 3.226177 16 17 18 19 16 O 0.000000 17 C 2.638745 0.000000 18 H 3.574382 1.106525 0.000000 19 H 2.851003 1.105833 1.746780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4754596 0.7146458 0.6376763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1594717001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000326 -0.000003 0.000220 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940442885615E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.27D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.08D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.61D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.08D-09 Max=3.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782912 0.000015968 -0.001500895 2 6 0.000462402 0.000046652 -0.000178750 3 6 0.000190849 -0.000010335 0.001009827 4 6 0.000183995 -0.000016702 0.001022204 5 6 0.000439054 -0.000034005 -0.000102381 6 6 0.000763705 0.000037902 -0.001448842 7 1 0.000076606 0.000008032 -0.000222933 8 1 0.000039225 0.000003996 -0.000018895 9 1 0.000035606 -0.000002907 -0.000007377 10 1 0.000074772 -0.000000222 -0.000213892 11 6 0.000194583 0.000123528 0.001491654 12 1 0.000035752 0.000093261 0.000155385 13 1 0.000024698 -0.000040755 0.000191258 14 16 -0.001058550 -0.000010974 0.000203893 15 8 0.000792313 0.000019936 -0.002386725 16 8 -0.003301827 -0.000003949 0.000119531 17 6 0.000201442 -0.000167485 0.001528742 18 1 0.000037304 -0.000100948 0.000159170 19 1 0.000025159 0.000039008 0.000199028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301827 RMS 0.000743230 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004356213 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 10.51233 # 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 3.065520 -0.648527 0.184696 2 6 0 1.902791 -1.380129 -0.105760 3 6 0 0.718090 -0.696317 -0.352790 4 6 0 0.694729 0.727760 -0.338016 5 6 0 1.857117 1.444830 -0.079471 6 6 0 3.043174 0.745918 0.196831 7 1 0 3.989227 -1.180022 0.411183 8 1 0 1.927083 -2.468027 -0.111567 9 1 0 1.846246 2.532859 -0.065095 10 1 0 3.949627 1.302709 0.432079 11 6 0 -0.672667 1.315177 -0.468727 12 1 0 -0.905523 1.614602 -1.508330 13 1 0 -0.793207 2.245794 0.116623 14 16 0 -1.692672 -0.029545 0.117092 15 8 0 -2.968654 -0.041923 -0.558890 16 8 0 -1.667102 -0.047172 1.561949 17 6 0 -0.628971 -1.325341 -0.500079 18 1 0 -0.850689 -1.606397 -1.547232 19 1 0 -0.719460 -2.273602 0.061854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404117 0.000000 3 C 2.408652 1.390014 0.000000 4 C 2.790707 2.440605 1.424345 0.000000 5 C 2.431494 2.825450 2.440614 1.390029 0.000000 6 C 1.394676 2.431483 2.790724 2.408647 1.404119 7 H 1.089504 2.158816 3.393813 3.880032 3.417087 8 H 2.166654 1.088184 2.158427 3.432641 3.913613 9 H 3.416174 3.913608 3.432649 2.158439 1.088178 10 H 2.156424 3.417078 3.880071 3.393814 2.158815 11 C 4.272838 3.745585 2.448215 1.493960 2.562838 12 H 4.874144 4.338461 3.051515 2.171850 3.114907 13 H 4.824055 4.523845 3.340716 2.173724 2.775647 14 S 4.798761 3.847220 2.545024 2.545647 3.848821 15 O 6.110004 5.072189 3.750039 3.749877 5.072311 16 O 4.965498 4.159588 3.126781 3.128679 4.164186 17 C 3.817887 2.562872 1.493968 2.448197 3.745850 18 H 4.387914 3.116199 2.171637 3.049395 4.335495 19 H 4.120926 2.775354 2.174007 3.341856 4.526086 6 7 8 9 10 6 C 0.000000 7 H 2.156434 0.000000 8 H 3.416168 2.486898 0.000000 9 H 2.166657 4.313316 5.001755 0.000000 10 H 1.089502 2.483135 4.313314 2.486899 0.000000 11 C 3.817656 5.360366 4.604226 2.826763 4.709269 12 H 4.387983 5.954246 5.161634 3.240116 5.237838 13 H 4.119937 5.890218 5.447215 2.661229 4.845968 14 S 4.799577 5.804659 4.370481 4.372991 5.806002 15 O 6.110146 7.116771 5.482182 5.482389 7.117069 16 O 4.967820 5.882319 4.645359 4.652681 5.886122 17 C 4.273224 4.709488 2.826674 4.604521 5.360889 18 H 4.872095 5.238509 3.243387 5.157870 5.951773 19 H 4.826296 4.846616 2.659336 5.449865 5.892999 11 12 13 14 15 11 C 0.000000 12 H 1.106640 0.000000 13 H 1.105989 1.746851 0.000000 14 S 1.786581 2.442299 2.446672 0.000000 15 O 2.668596 2.811054 3.228395 1.444034 0.000000 16 O 2.639799 3.573249 2.847868 1.445191 2.488377 17 C 2.641065 3.120307 3.627712 1.786462 2.669220 18 H 3.119368 3.221700 4.196557 2.442411 2.812503 19 H 3.628090 4.197408 4.520329 2.446627 3.228713 16 17 18 19 16 O 0.000000 17 C 2.638824 0.000000 18 H 3.572775 1.106653 0.000000 19 H 2.846981 1.105964 1.746867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4781085 0.7129690 0.6360418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0660312346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000320 -0.000002 0.000227 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944126945902E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.61D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.04D-08 Max=7.48D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.58D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.05D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737794 0.000014827 -0.001451865 2 6 0.000439458 0.000045757 -0.000175140 3 6 0.000185286 -0.000009690 0.000973819 4 6 0.000179233 -0.000015324 0.000985142 5 6 0.000419498 -0.000033174 -0.000106363 6 6 0.000721024 0.000036913 -0.001405012 7 1 0.000071317 0.000007798 -0.000215194 8 1 0.000037169 0.000003919 -0.000018369 9 1 0.000034070 -0.000002834 -0.000007992 10 1 0.000069802 -0.000000363 -0.000207076 11 6 0.000188208 0.000120868 0.001458445 12 1 0.000034035 0.000091362 0.000153510 13 1 0.000024348 -0.000041302 0.000187085 14 16 -0.001005478 -0.000011098 0.000201602 15 8 0.000808591 0.000020008 -0.002304387 16 8 -0.003199380 -0.000006766 0.000089608 17 6 0.000194718 -0.000162047 0.001491309 18 1 0.000035682 -0.000098422 0.000156797 19 1 0.000024626 0.000039566 0.000194082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199380 RMS 0.000719663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004526843 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 10.75185 # 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 3.070666 -0.648353 0.174590 2 6 0 1.905795 -1.379946 -0.107003 3 6 0 0.719249 -0.696313 -0.346029 4 6 0 0.695858 0.727592 -0.331178 5 6 0 1.859971 1.444732 -0.080251 6 6 0 3.048218 0.746106 0.187040 7 1 0 3.996212 -1.179767 0.393626 8 1 0 1.930137 -2.467849 -0.113099 9 1 0 1.849028 2.532769 -0.065799 10 1 0 3.956404 1.303035 0.415156 11 6 0 -0.671300 1.315994 -0.458498 12 1 0 -0.902888 1.622542 -1.496445 13 1 0 -0.791217 2.243120 0.132730 14 16 0 -1.695193 -0.029572 0.117583 15 8 0 -2.964542 -0.041818 -0.571057 16 8 0 -1.683843 -0.047218 1.562605 17 6 0 -0.627560 -1.326436 -0.489629 18 1 0 -0.847919 -1.614912 -1.535184 19 1 0 -0.717438 -2.271178 0.078551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404083 0.000000 3 C 2.408840 1.390100 0.000000 4 C 2.790832 2.440475 1.424174 0.000000 5 C 2.431405 2.825176 2.440483 1.390113 0.000000 6 C 1.394695 2.431396 2.790848 2.408836 1.404084 7 H 1.089501 2.158829 3.394010 3.880167 3.417028 8 H 2.166596 1.088193 2.158436 3.432470 3.913348 9 H 3.416098 3.913343 3.432477 2.158446 1.088188 10 H 2.156460 3.417021 3.880202 3.394011 2.158828 11 C 4.273380 3.746073 2.448603 1.493837 2.562612 12 H 4.872213 4.339837 3.054811 2.171352 3.109761 13 H 4.824574 4.523046 3.339309 2.173345 2.776974 14 S 4.806200 3.852410 2.547353 2.547902 3.853817 15 O 6.111270 5.072092 3.748242 3.748074 5.072144 16 O 4.989320 4.177231 3.136728 3.138427 4.181329 17 C 3.818097 2.562646 1.493844 2.448586 3.746301 18 H 4.383250 3.110925 2.171159 3.052901 4.337156 19 H 4.122198 2.776702 2.173600 3.340345 4.525068 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416094 2.486884 0.000000 9 H 2.166599 4.313281 5.001499 0.000000 10 H 1.089500 2.483215 4.313280 2.486885 0.000000 11 C 3.817893 5.361027 4.604807 2.826093 4.709468 12 H 4.383321 5.952015 5.164395 3.232383 5.231542 13 H 4.121318 5.890985 5.446047 2.663494 4.848034 14 S 4.806916 5.813023 4.375092 4.377296 5.814202 15 O 6.111368 7.118823 5.482083 5.482174 7.119041 16 O 4.991387 5.908656 4.661362 4.667891 5.912040 17 C 4.273717 4.709662 2.826024 4.605060 5.361481 18 H 4.870354 5.232138 3.235339 5.160995 5.949770 19 H 4.826586 4.848602 2.661778 5.448439 5.893480 11 12 13 14 15 11 C 0.000000 12 H 1.106769 0.000000 13 H 1.106116 1.746940 0.000000 14 S 1.786274 2.441784 2.445921 0.000000 15 O 2.667449 2.806573 3.231037 1.444168 0.000000 16 O 2.639782 3.571523 2.843760 1.445175 2.488520 17 C 2.642976 3.128251 3.627099 1.786170 2.668025 18 H 3.127405 3.238152 4.203519 2.441888 2.807893 19 H 3.627445 4.204290 4.515226 2.445880 3.231333 16 17 18 19 16 O 0.000000 17 C 2.638901 0.000000 18 H 3.571097 1.106780 0.000000 19 H 2.842949 1.106094 1.746955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4806662 0.7113308 0.6344461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9745663233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000313 -0.000002 0.000235 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947695726701E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.59D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.01D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.03D-09 Max=3.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000694505 0.000013741 -0.001403813 2 6 0.000417254 0.000044846 -0.000171376 3 6 0.000179680 -0.000009158 0.000938738 4 6 0.000174341 -0.000014037 0.000949053 5 6 0.000400266 -0.000032379 -0.000109623 6 6 0.000679894 0.000035961 -0.001361749 7 1 0.000066268 0.000007576 -0.000207645 8 1 0.000035188 0.000003842 -0.000017830 9 1 0.000032544 -0.000002764 -0.000008510 10 1 0.000065027 -0.000000497 -0.000200377 11 6 0.000181857 0.000118012 0.001424863 12 1 0.000032398 0.000089371 0.000151557 13 1 0.000023970 -0.000041821 0.000182802 14 16 -0.000954314 -0.000011153 0.000198799 15 8 0.000822628 0.000020278 -0.002223092 16 8 -0.003097747 -0.000009357 0.000060786 17 6 0.000188035 -0.000156684 0.001453922 18 1 0.000034125 -0.000095867 0.000154392 19 1 0.000024078 0.000040092 0.000189104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097747 RMS 0.000696480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004708947 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 10.99137 # 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 3.075672 -0.648182 0.164500 2 6 0 1.908737 -1.379762 -0.108257 3 6 0 0.720406 -0.696305 -0.339299 4 6 0 0.696988 0.727427 -0.324376 5 6 0 1.862781 1.444636 -0.081078 6 6 0 3.053132 0.746293 0.177242 7 1 0 4.002982 -1.179515 0.376129 8 1 0 1.933120 -2.467673 -0.114634 9 1 0 1.851770 2.532681 -0.066568 10 1 0 3.962989 1.303357 0.398246 11 6 0 -0.669934 1.316816 -0.448181 12 1 0 -0.900312 1.630583 -1.484374 13 1 0 -0.789199 2.240346 0.149014 14 16 0 -1.697657 -0.029599 0.118081 15 8 0 -2.960226 -0.041708 -0.583185 16 8 0 -1.700581 -0.047279 1.563132 17 6 0 -0.626151 -1.327527 -0.479110 18 1 0 -0.845195 -1.623501 -1.522978 19 1 0 -0.715400 -2.268656 0.095382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404045 0.000000 3 C 2.409026 1.390189 0.000000 4 C 2.790956 2.440346 1.424003 0.000000 5 C 2.431316 2.824903 2.440354 1.390200 0.000000 6 C 1.394715 2.431309 2.790971 2.409023 1.404047 7 H 1.089498 2.158840 3.394207 3.880301 3.416968 8 H 2.166538 1.088202 2.158447 3.432299 3.913085 9 H 3.416024 3.913080 3.432305 2.158455 1.088197 10 H 2.156496 3.416962 3.880331 3.394207 2.158839 11 C 4.273893 3.746549 2.448991 1.493714 2.562371 12 H 4.870319 4.341271 3.058158 2.170865 3.104594 13 H 4.825045 4.522194 3.337856 2.172965 2.778326 14 S 4.813467 3.857493 2.549651 2.550134 3.858724 15 O 6.112194 5.071760 3.746336 3.746167 5.071758 16 O 5.012968 4.194786 3.146690 3.148205 4.198427 17 C 3.818277 2.562405 1.493721 2.448974 3.746745 18 H 4.378587 3.105638 2.170689 3.056442 4.338856 19 H 4.123462 2.778074 2.173194 3.338795 4.524013 6 7 8 9 10 6 C 0.000000 7 H 2.156504 0.000000 8 H 3.416020 2.486871 0.000000 9 H 2.166540 4.313246 5.001246 0.000000 10 H 1.089497 2.483293 4.313245 2.486873 0.000000 11 C 3.818098 5.361651 4.605377 2.825410 4.709628 12 H 4.378660 5.949825 5.167226 3.224580 5.225231 13 H 4.122681 5.891692 5.444812 2.665830 4.850089 14 S 4.814095 5.821184 4.379601 4.381530 5.822215 15 O 6.112256 7.120475 5.481759 5.481759 7.120627 16 O 5.014802 5.934776 4.677285 4.683088 5.937778 17 C 4.274184 4.709800 2.825357 4.605593 5.362044 18 H 4.868637 5.225759 3.227242 5.164165 5.947793 19 H 4.826847 4.850585 2.664277 5.446965 5.893923 11 12 13 14 15 11 C 0.000000 12 H 1.106896 0.000000 13 H 1.106243 1.747031 0.000000 14 S 1.785974 2.441275 2.445180 0.000000 15 O 2.666318 2.802132 3.233767 1.444300 0.000000 16 O 2.639767 3.569726 2.839644 1.445162 2.488658 17 C 2.644887 3.136261 3.626410 1.785883 2.666847 18 H 3.135502 3.254779 4.210464 2.441370 2.803326 19 H 3.626726 4.211162 4.509926 2.445142 3.234038 16 17 18 19 16 O 0.000000 17 C 2.638975 0.000000 18 H 3.569347 1.106907 0.000000 19 H 2.838906 1.106224 1.747044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4831348 0.7097312 0.6328890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8850852511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000307 -0.000002 0.000242 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951151059805E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.57D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.98D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.51D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.00D-09 Max=3.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653005 0.000012726 -0.001356702 2 6 0.000395752 0.000043926 -0.000167512 3 6 0.000174049 -0.000008752 0.000904534 4 6 0.000169368 -0.000012800 0.000913897 5 6 0.000381363 -0.000031609 -0.000112254 6 6 0.000640293 0.000035004 -0.001319040 7 1 0.000061445 0.000007365 -0.000200277 8 1 0.000033280 0.000003761 -0.000017285 9 1 0.000031035 -0.000002700 -0.000008942 10 1 0.000060446 -0.000000624 -0.000193788 11 6 0.000175544 0.000114971 0.001390973 12 1 0.000030834 0.000087300 0.000149535 13 1 0.000023568 -0.000042310 0.000178416 14 16 -0.000904999 -0.000011158 0.000195571 15 8 0.000834519 0.000020678 -0.002142898 16 8 -0.002997049 -0.000011706 0.000033114 17 6 0.000181398 -0.000151375 0.001416600 18 1 0.000032630 -0.000093287 0.000151960 19 1 0.000023520 0.000040588 0.000184097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997049 RMS 0.000673684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004903693 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 11.23089 # 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 3.080538 -0.648013 0.154426 2 6 0 1.911618 -1.379580 -0.109524 3 6 0 0.721560 -0.696295 -0.332600 4 6 0 0.698119 0.727265 -0.317609 5 6 0 1.865544 1.444543 -0.081949 6 6 0 3.057917 0.746481 0.167437 7 1 0 4.009541 -1.179265 0.358690 8 1 0 1.936034 -2.467496 -0.116172 9 1 0 1.854469 2.532596 -0.067397 10 1 0 3.969384 1.303676 0.381348 11 6 0 -0.668569 1.317641 -0.437777 12 1 0 -0.897794 1.638721 -1.472119 13 1 0 -0.787155 2.237470 0.165470 14 16 0 -1.700065 -0.029628 0.118586 15 8 0 -2.955707 -0.041591 -0.595271 16 8 0 -1.717311 -0.047355 1.563528 17 6 0 -0.624744 -1.328614 -0.468521 18 1 0 -0.842516 -1.632161 -1.510613 19 1 0 -0.713346 -2.266034 0.112348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404006 0.000000 3 C 2.409211 1.390280 0.000000 4 C 2.791080 2.440220 1.423831 0.000000 5 C 2.431228 2.824633 2.440227 1.390289 0.000000 6 C 1.394738 2.431222 2.791093 2.409208 1.404007 7 H 1.089495 2.158850 3.394401 3.880432 3.416907 8 H 2.166479 1.088211 2.158458 3.432129 3.912823 9 H 3.415951 3.912820 3.432135 2.158465 1.088207 10 H 2.156533 3.416902 3.880459 3.394402 2.158849 11 C 4.274377 3.747014 2.449379 1.493593 2.562117 12 H 4.868462 4.342764 3.061554 2.170388 3.099405 13 H 4.825472 4.521288 3.336356 2.172584 2.779705 14 S 4.820565 3.862468 2.551917 2.552340 3.863542 15 O 6.112777 5.071195 3.744320 3.744153 5.071150 16 O 5.036439 4.212250 3.156662 3.158008 4.215472 17 C 3.818429 2.562150 1.493599 2.449363 3.747182 18 H 4.373929 3.100339 2.170229 3.060017 4.340596 19 H 4.124721 2.779472 2.172790 3.337205 4.522920 6 7 8 9 10 6 C 0.000000 7 H 2.156539 0.000000 8 H 3.415948 2.486859 0.000000 9 H 2.166481 4.313211 5.000995 0.000000 10 H 1.089494 2.483369 4.313210 2.486861 0.000000 11 C 3.818272 5.362240 4.605937 2.824715 4.709752 12 H 4.374001 5.947676 5.170125 3.216708 5.218909 13 H 4.124030 5.892343 5.443509 2.668240 4.852137 14 S 4.821112 5.829144 4.384008 4.385692 5.830042 15 O 6.112810 7.121729 5.481212 5.481139 7.121827 16 O 5.038060 5.960679 4.693124 4.698263 5.963332 17 C 4.274629 4.709903 2.824675 4.606120 5.362578 18 H 4.866946 5.219375 3.219098 5.167378 5.945842 19 H 4.827080 4.852568 2.666838 5.445442 5.894333 11 12 13 14 15 11 C 0.000000 12 H 1.107023 0.000000 13 H 1.106370 1.747123 0.000000 14 S 1.785681 2.440772 2.444450 0.000000 15 O 2.665205 2.797735 3.236583 1.444428 0.000000 16 O 2.639753 3.567858 2.835522 1.445153 2.488789 17 C 2.646797 3.144335 3.625642 1.785602 2.665686 18 H 3.143655 3.271576 4.217388 2.440859 2.798810 19 H 3.625931 4.218017 4.504422 2.444415 3.236828 16 17 18 19 16 O 0.000000 17 C 2.639044 0.000000 18 H 3.567522 1.107032 0.000000 19 H 2.834856 1.106353 1.747135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4855163 0.7081700 0.6313702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7975954917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000301 -0.000002 0.000249 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954494781128E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.55D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.95D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.47D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=3.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613227 0.000011782 -0.001310501 2 6 0.000374931 0.000042993 -0.000163586 3 6 0.000168425 -0.000008461 0.000871169 4 6 0.000164328 -0.000011602 0.000879629 5 6 0.000362817 -0.000030870 -0.000114308 6 6 0.000602196 0.000034041 -0.001276885 7 1 0.000056844 0.000007163 -0.000193082 8 1 0.000031445 0.000003681 -0.000016740 9 1 0.000029546 -0.000002638 -0.000009296 10 1 0.000056051 -0.000000746 -0.000187307 11 6 0.000169278 0.000111783 0.001356829 12 1 0.000029340 0.000085151 0.000147446 13 1 0.000023145 -0.000042767 0.000173942 14 16 -0.000857488 -0.000011105 0.000191997 15 8 0.000844335 0.000021150 -0.002063872 16 8 -0.002897388 -0.000013806 0.000006642 17 6 0.000174823 -0.000146120 0.001379360 18 1 0.000031192 -0.000090681 0.000149501 19 1 0.000022952 0.000041053 0.000179063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897388 RMS 0.000651277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005111347 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 11.47042 # 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 3.085264 -0.647846 0.144367 2 6 0 1.914437 -1.379398 -0.110802 3 6 0 0.722712 -0.696282 -0.325929 4 6 0 0.699249 0.727105 -0.310876 5 6 0 1.868259 1.444451 -0.082863 6 6 0 3.062571 0.746667 0.157626 7 1 0 4.015891 -1.179017 0.341309 8 1 0 1.938879 -2.467321 -0.117712 9 1 0 1.857124 2.532513 -0.068283 10 1 0 3.975587 1.303992 0.364466 11 6 0 -0.667206 1.318467 -0.427288 12 1 0 -0.895332 1.646953 -1.459679 13 1 0 -0.785085 2.234488 0.182093 14 16 0 -1.702416 -0.029657 0.119098 15 8 0 -2.950986 -0.041468 -0.607312 16 8 0 -1.734031 -0.047445 1.563790 17 6 0 -0.623341 -1.329696 -0.457865 18 1 0 -0.839882 -1.640890 -1.498087 19 1 0 -0.711279 -2.263310 0.129445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403965 0.000000 3 C 2.409394 1.390372 0.000000 4 C 2.791202 2.440096 1.423660 0.000000 5 C 2.431141 2.824365 2.440102 1.390381 0.000000 6 C 1.394761 2.431136 2.791213 2.409391 1.403966 7 H 1.089493 2.158858 3.394594 3.880562 3.416845 8 H 2.166419 1.088219 2.158470 3.431960 3.912565 9 H 3.415879 3.912561 3.431965 2.158476 1.088216 10 H 2.156570 3.416841 3.880585 3.394595 2.158857 11 C 4.274835 3.747468 2.449767 1.493473 2.561851 12 H 4.866644 4.344315 3.064997 2.169922 3.094199 13 H 4.825855 4.520329 3.334809 2.172204 2.781114 14 S 4.827492 3.867335 2.554150 2.554518 3.868269 15 O 6.113021 5.070396 3.742193 3.742031 5.070318 16 O 5.059728 4.229619 3.166640 3.167831 4.232460 17 C 3.818554 2.561882 1.493479 2.449752 3.747611 18 H 4.369276 3.095030 2.169779 3.063625 4.342375 19 H 4.125977 2.780899 2.172388 3.335574 4.521790 6 7 8 9 10 6 C 0.000000 7 H 2.156576 0.000000 8 H 3.415877 2.486847 0.000000 9 H 2.166421 4.313176 5.000746 0.000000 10 H 1.089492 2.483444 4.313175 2.486849 0.000000 11 C 3.818418 5.362795 4.606485 2.824010 4.709842 12 H 4.369347 5.945568 5.173092 3.208771 5.212579 13 H 4.125369 5.892940 5.442138 2.670726 4.854182 14 S 4.827967 5.836903 4.388315 4.389778 5.837683 15 O 6.113031 7.122589 5.480442 5.480314 7.122642 16 O 5.061156 5.986361 4.708876 4.713411 5.988698 17 C 4.275051 4.709974 2.823980 4.606640 5.363085 18 H 4.865281 5.212988 3.210909 5.170636 5.943920 19 H 4.827287 4.854556 2.669465 5.443868 5.894709 11 12 13 14 15 11 C 0.000000 12 H 1.107148 0.000000 13 H 1.106496 1.747217 0.000000 14 S 1.785395 2.440276 2.443730 0.000000 15 O 2.664110 2.793387 3.239485 1.444554 0.000000 16 O 2.639740 3.565918 2.831397 1.445148 2.488915 17 C 2.648703 3.152468 3.624792 1.785326 2.664544 18 H 3.151861 3.288535 4.224283 2.440353 2.794349 19 H 3.625055 4.224849 4.498712 2.443699 3.239703 16 17 18 19 16 O 0.000000 17 C 2.639108 0.000000 18 H 3.565622 1.107156 0.000000 19 H 2.830799 1.106481 1.747228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4878125 0.7066470 0.6298894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7121029874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000295 -0.000001 0.000256 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.957728729600E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.52D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.92D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.44D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.94D-09 Max=3.17D-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 0.000575078 0.000010834 -0.001265202 2 6 0.000354862 0.000042050 -0.000159607 3 6 0.000162784 -0.000008197 0.000838605 4 6 0.000159198 -0.000010513 0.000846209 5 6 0.000344735 -0.000030162 -0.000115823 6 6 0.000565533 0.000033135 -0.001235288 7 1 0.000052456 0.000006968 -0.000186055 8 1 0.000029679 0.000003601 -0.000016199 9 1 0.000028083 -0.000002578 -0.000009582 10 1 0.000051839 -0.000000865 -0.000180934 11 6 0.000163070 0.000108478 0.001322481 12 1 0.000027914 0.000082929 0.000145292 13 1 0.000022702 -0.000043191 0.000169386 14 16 -0.000811742 -0.000010996 0.000188139 15 8 0.000852147 0.000021652 -0.001986072 16 8 -0.002798852 -0.000015656 -0.000018590 17 6 0.000168329 -0.000140925 0.001342222 18 1 0.000029808 -0.000088047 0.000147012 19 1 0.000022377 0.000041482 0.000174004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798852 RMS 0.000629263 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005332202 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 11.70994 # 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 3.089853 -0.647682 0.134324 2 6 0 1.917194 -1.379217 -0.112092 3 6 0 0.723859 -0.696267 -0.319287 4 6 0 0.700378 0.726949 -0.304176 5 6 0 1.870924 1.444362 -0.083819 6 6 0 3.067096 0.746854 0.147811 7 1 0 4.022035 -1.178771 0.323984 8 1 0 1.941654 -2.467146 -0.119253 9 1 0 1.859732 2.532432 -0.069225 10 1 0 3.981601 1.304305 0.347598 11 6 0 -0.665845 1.319294 -0.416715 12 1 0 -0.892926 1.655275 -1.447056 13 1 0 -0.782991 2.231399 0.198877 14 16 0 -1.704710 -0.029687 0.119616 15 8 0 -2.946062 -0.041338 -0.619304 16 8 0 -1.750736 -0.047549 1.563918 17 6 0 -0.621940 -1.330773 -0.447141 18 1 0 -0.837293 -1.649687 -1.485401 19 1 0 -0.709197 -2.260480 0.146671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403921 0.000000 3 C 2.409575 1.390467 0.000000 4 C 2.791322 2.439973 1.423489 0.000000 5 C 2.431054 2.824100 2.439979 1.390474 0.000000 6 C 1.394787 2.431050 2.791332 2.409573 1.403922 7 H 1.089490 2.158865 3.394785 3.880690 3.416783 8 H 2.166359 1.088228 2.158483 3.431793 3.912308 9 H 3.415809 3.912305 3.431797 2.158488 1.088225 10 H 2.156607 3.416780 3.880709 3.394786 2.158864 11 C 4.275267 3.747912 2.450154 1.493354 2.561574 12 H 4.864864 4.345922 3.068486 2.169466 3.088975 13 H 4.826199 4.519319 3.333214 2.171824 2.782555 14 S 4.834250 3.872093 2.556348 2.556668 3.872902 15 O 6.112927 5.069362 3.739955 3.739799 5.069261 16 O 5.082834 4.246887 3.176620 3.177669 4.249383 17 C 3.818655 2.561602 1.493359 2.450139 3.748033 18 H 4.364630 3.089713 2.169338 3.067266 4.344193 19 H 4.127233 2.782357 2.171988 3.333902 4.520621 6 7 8 9 10 6 C 0.000000 7 H 2.156612 0.000000 8 H 3.415807 2.486836 0.000000 9 H 2.166361 4.313142 5.000499 0.000000 10 H 1.089489 2.483518 4.313140 2.486838 0.000000 11 C 3.818537 5.363318 4.607023 2.823295 4.709900 12 H 4.364700 5.943504 5.176124 3.200773 5.206244 13 H 4.126700 5.893487 5.440700 2.673291 4.856229 14 S 4.834661 5.844465 4.392520 4.393787 5.845139 15 O 6.112919 7.123055 5.479449 5.479282 7.123073 16 O 5.084087 6.011819 4.724537 4.728523 6.013870 17 C 4.275452 4.710015 2.823273 4.607154 5.363566 18 H 4.863645 5.206601 3.202678 5.173936 5.942028 19 H 4.827468 4.856551 2.672159 5.442243 5.895053 11 12 13 14 15 11 C 0.000000 12 H 1.107272 0.000000 13 H 1.106622 1.747312 0.000000 14 S 1.785117 2.439785 2.443022 0.000000 15 O 2.663033 2.789092 3.242472 1.444677 0.000000 16 O 2.639726 3.563903 2.827272 1.445145 2.489036 17 C 2.650605 3.160655 3.623857 1.785056 2.663423 18 H 3.160115 3.305652 4.231142 2.439854 2.789949 19 H 3.624095 4.231650 4.492789 2.442994 3.242665 16 17 18 19 16 O 0.000000 17 C 2.639166 0.000000 18 H 3.563645 1.107279 0.000000 19 H 2.826739 1.106609 1.747322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4900250 0.7051623 0.6284464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6286125645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000289 -0.000001 0.000263 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.960854746319E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.50D-06 Max=7.93D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.89D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.91D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000538550 0.000009937 -0.001220781 2 6 0.000335460 0.000041102 -0.000155609 3 6 0.000157168 -0.000008021 0.000806819 4 6 0.000154041 -0.000009452 0.000813628 5 6 0.000327062 -0.000029481 -0.000116860 6 6 0.000530311 0.000032221 -0.001194252 7 1 0.000048273 0.000006780 -0.000179189 8 1 0.000027981 0.000003520 -0.000015665 9 1 0.000026647 -0.000002521 -0.000009804 10 1 0.000047806 -0.000000979 -0.000174664 11 6 0.000156926 0.000105064 0.001287979 12 1 0.000026552 0.000080644 0.000143080 13 1 0.000022245 -0.000043580 0.000164759 14 16 -0.000767721 -0.000010843 0.000184042 15 8 0.000858034 0.000022147 -0.001909533 16 8 -0.002701515 -0.000017254 -0.000042576 17 6 0.000161908 -0.000135774 0.001305205 18 1 0.000028478 -0.000085389 0.000144497 19 1 0.000021795 0.000041878 0.000168924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701515 RMS 0.000607641 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005567919 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 11.94946 # 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 3.094305 -0.647520 0.124295 2 6 0 1.919888 -1.379037 -0.113393 3 6 0 0.725002 -0.696250 -0.312674 4 6 0 0.701505 0.726795 -0.297510 5 6 0 1.873538 1.444276 -0.084813 6 6 0 3.071491 0.747040 0.137991 7 1 0 4.027973 -1.178527 0.306714 8 1 0 1.944359 -2.466973 -0.120796 9 1 0 1.862291 2.532353 -0.070218 10 1 0 3.987426 1.304615 0.330746 11 6 0 -0.664488 1.320119 -0.406061 12 1 0 -0.890575 1.663682 -1.434249 13 1 0 -0.780874 2.228199 0.215819 14 16 0 -1.706948 -0.029718 0.120139 15 8 0 -2.940936 -0.041200 -0.631247 16 8 0 -1.767423 -0.047666 1.563908 17 6 0 -0.620544 -1.331843 -0.436349 18 1 0 -0.834748 -1.658549 -1.472552 19 1 0 -0.707102 -2.257544 0.164024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403876 0.000000 3 C 2.409753 1.390562 0.000000 4 C 2.791442 2.439853 1.423319 0.000000 5 C 2.430968 2.823837 2.439857 1.390568 0.000000 6 C 1.394813 2.430964 2.791450 2.409752 1.403877 7 H 1.089488 2.158870 3.394975 3.880815 3.416720 8 H 2.166299 1.088236 2.158497 3.431627 3.912055 9 H 3.415741 3.912052 3.431630 2.158501 1.088234 10 H 2.156645 3.416718 3.880832 3.394975 2.158869 11 C 4.275675 3.748345 2.450540 1.493236 2.561287 12 H 4.863124 4.347585 3.072018 2.169021 3.083737 13 H 4.826505 4.518257 3.331572 2.171445 2.784030 14 S 4.840839 3.876743 2.558510 2.558787 3.877440 15 O 6.112495 5.068095 3.737603 3.737455 5.067977 16 O 5.105752 4.264053 3.186597 3.187518 4.266236 17 C 3.818733 2.561312 1.493241 2.450526 3.748447 18 H 4.359994 3.084389 2.168907 3.070938 4.346050 19 H 4.128493 2.783849 2.171590 3.332187 4.519413 6 7 8 9 10 6 C 0.000000 7 H 2.156649 0.000000 8 H 3.415739 2.486826 0.000000 9 H 2.166301 4.313107 5.000255 0.000000 10 H 1.089487 2.483589 4.313106 2.486828 0.000000 11 C 3.818632 5.363811 4.607551 2.822571 4.709928 12 H 4.360061 5.941483 5.179220 3.192716 5.199906 13 H 4.128027 5.893985 5.439196 2.675939 4.858282 14 S 4.841193 5.851829 4.396625 4.397716 5.852409 15 O 6.112473 7.123130 5.478234 5.478039 7.123120 16 O 5.106847 6.037052 4.740105 4.743594 6.038844 17 C 4.275832 4.710028 2.822556 4.607660 5.364022 18 H 4.862037 5.200218 3.194406 5.177279 5.940167 19 H 4.827626 4.858558 2.674927 5.440567 5.895368 11 12 13 14 15 11 C 0.000000 12 H 1.107394 0.000000 13 H 1.106747 1.747409 0.000000 14 S 1.784844 2.439301 2.442326 0.000000 15 O 2.661976 2.784854 3.245544 1.444797 0.000000 16 O 2.639712 3.561814 2.823152 1.445146 2.489152 17 C 2.652499 3.168894 3.622835 1.784793 2.662323 18 H 3.168415 3.322920 4.237961 2.439363 2.785613 19 H 3.623050 4.238414 4.486649 2.442300 3.245713 16 17 18 19 16 O 0.000000 17 C 2.639218 0.000000 18 H 3.561589 1.107401 0.000000 19 H 2.822679 1.106735 1.747418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4921557 0.7037155 0.6270409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5471289631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000283 -0.000001 0.000270 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.963874672800E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.48D-06 Max=7.87D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.86D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.37D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503585 0.000009077 -0.001177222 2 6 0.000316734 0.000040150 -0.000151607 3 6 0.000151576 -0.000007903 0.000775792 4 6 0.000148857 -0.000008435 0.000781862 5 6 0.000309831 -0.000028823 -0.000117454 6 6 0.000496493 0.000031310 -0.001153784 7 1 0.000044287 0.000006599 -0.000172481 8 1 0.000026350 0.000003440 -0.000015139 9 1 0.000025244 -0.000002468 -0.000009970 10 1 0.000043947 -0.000001088 -0.000168499 11 6 0.000150856 0.000101561 0.001253362 12 1 0.000025252 0.000078300 0.000140814 13 1 0.000021773 -0.000043933 0.000160067 14 16 -0.000725382 -0.000010649 0.000179747 15 8 0.000862058 0.000022609 -0.001834300 16 8 -0.002605444 -0.000018605 -0.000065296 17 6 0.000155574 -0.000130670 0.001268325 18 1 0.000027198 -0.000082709 0.000141957 19 1 0.000021210 0.000042238 0.000163826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605444 RMS 0.000586413 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005819104 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 12.18898 # 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 3.098619 -0.647360 0.114282 2 6 0 1.922519 -1.378858 -0.114705 3 6 0 0.726139 -0.696231 -0.306089 4 6 0 0.702629 0.726643 -0.290876 5 6 0 1.876099 1.444191 -0.085846 6 6 0 3.075756 0.747225 0.128168 7 1 0 4.033710 -1.178286 0.289499 8 1 0 1.946996 -2.466801 -0.122340 9 1 0 1.864799 2.532277 -0.071262 10 1 0 3.993062 1.304921 0.313912 11 6 0 -0.663133 1.320942 -0.395326 12 1 0 -0.888278 1.672170 -1.421259 13 1 0 -0.778735 2.224887 0.232913 14 16 0 -1.709130 -0.029749 0.120667 15 8 0 -2.935609 -0.041054 -0.643136 16 8 0 -1.784089 -0.047795 1.563759 17 6 0 -0.619151 -1.332907 -0.425492 18 1 0 -0.832246 -1.667474 -1.459541 19 1 0 -0.704996 -2.254499 0.181500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403829 0.000000 3 C 2.409930 1.390659 0.000000 4 C 2.791560 2.439734 1.423150 0.000000 5 C 2.430882 2.823578 2.439738 1.390664 0.000000 6 C 1.394841 2.430879 2.791567 2.409928 1.403830 7 H 1.089485 2.158874 3.395162 3.880939 3.416657 8 H 2.166239 1.088244 2.158511 3.431463 3.911804 9 H 3.415674 3.911802 3.431465 2.158514 1.088242 10 H 2.156682 3.416655 3.880953 3.395162 2.158873 11 C 4.276060 3.748769 2.450924 1.493120 2.560990 12 H 4.861424 4.349302 3.075593 2.168587 3.078487 13 H 4.826774 4.517145 3.329880 2.171067 2.785541 14 S 4.847260 3.881284 2.560636 2.560874 3.881883 15 O 6.111726 5.066593 3.735138 3.734999 5.066464 16 O 5.128479 4.281111 3.196568 3.197373 4.283013 17 C 3.818788 2.561013 1.493124 2.450911 3.748854 18 H 4.355370 3.079060 2.168485 3.074640 4.347945 19 H 4.129758 2.785376 2.171196 3.330429 4.518167 6 7 8 9 10 6 C 0.000000 7 H 2.156686 0.000000 8 H 3.415672 2.486817 0.000000 9 H 2.166241 4.313073 5.000014 0.000000 10 H 1.089484 2.483659 4.313071 2.486819 0.000000 11 C 3.818702 5.364276 4.608068 2.821841 4.709929 12 H 4.355434 5.939507 5.182378 3.184604 5.193570 13 H 4.129353 5.894439 5.437624 2.678671 4.860344 14 S 4.847564 5.858997 4.400628 4.401565 5.859494 15 O 6.111694 7.122816 5.476797 5.476585 7.122785 16 O 5.129432 6.062057 4.755577 4.758618 6.063616 17 C 4.276193 4.710014 2.821831 4.608159 5.364453 18 H 4.860460 5.193839 3.186097 5.180663 5.938338 19 H 4.827761 4.860579 2.677770 5.438838 5.895655 11 12 13 14 15 11 C 0.000000 12 H 1.107515 0.000000 13 H 1.106872 1.747507 0.000000 14 S 1.784579 2.438824 2.441642 0.000000 15 O 2.660938 2.780679 3.248701 1.444913 0.000000 16 O 2.639697 3.559647 2.819038 1.445150 2.489263 17 C 2.654385 3.177179 3.621721 1.784535 2.661246 18 H 3.176756 3.340333 4.244731 2.438878 2.781347 19 H 3.621914 4.245134 4.480289 2.441619 3.248846 16 17 18 19 16 O 0.000000 17 C 2.639263 0.000000 18 H 3.559453 1.107521 0.000000 19 H 2.818621 1.106861 1.747515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4942060 0.7023068 0.6256729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4676562552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000276 -0.000001 0.000277 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.966790349589E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.45D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.83D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.34D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.85D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470138 0.000008245 -0.001134526 2 6 0.000298673 0.000039199 -0.000147606 3 6 0.000146021 -0.000007835 0.000745507 4 6 0.000143663 -0.000007458 0.000750894 5 6 0.000293065 -0.000028192 -0.000117641 6 6 0.000464049 0.000030407 -0.001113889 7 1 0.000040492 0.000006423 -0.000165927 8 1 0.000024784 0.000003360 -0.000014623 9 1 0.000023874 -0.000002416 -0.000010084 10 1 0.000040260 -0.000001195 -0.000162439 11 6 0.000144864 0.000097988 0.001218673 12 1 0.000024011 0.000075904 0.000138495 13 1 0.000021288 -0.000044247 0.000155319 14 16 -0.000684694 -0.000010419 0.000175287 15 8 0.000864286 0.000023018 -0.001760404 16 8 -0.002510694 -0.000019718 -0.000086743 17 6 0.000149331 -0.000125616 0.001231603 18 1 0.000025967 -0.000080008 0.000139392 19 1 0.000020622 0.000042561 0.000158714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510694 RMS 0.000565578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006086909 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 12.42850 # 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 3.102797 -0.647202 0.104284 2 6 0 1.925087 -1.378681 -0.116029 3 6 0 0.727270 -0.696212 -0.299532 4 6 0 0.703748 0.726493 -0.284275 5 6 0 1.878607 1.444108 -0.086916 6 6 0 3.079890 0.747410 0.118343 7 1 0 4.039245 -1.178046 0.272336 8 1 0 1.949563 -2.466630 -0.123887 9 1 0 1.867254 2.532203 -0.072352 10 1 0 3.998510 1.305224 0.297097 11 6 0 -0.661782 1.321761 -0.384513 12 1 0 -0.886034 1.680735 -1.408087 13 1 0 -0.776575 2.221460 0.250154 14 16 0 -1.711254 -0.029780 0.121199 15 8 0 -2.930081 -0.040900 -0.654971 16 8 0 -1.800732 -0.047936 1.563469 17 6 0 -0.617763 -1.333963 -0.414569 18 1 0 -0.829788 -1.676459 -1.446367 19 1 0 -0.702877 -2.251343 0.199098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403781 0.000000 3 C 2.410103 1.390756 0.000000 4 C 2.791676 2.439618 1.422981 0.000000 5 C 2.430798 2.823322 2.439621 1.390761 0.000000 6 C 1.394871 2.430795 2.791681 2.410102 1.403782 7 H 1.089483 2.158876 3.395346 3.881060 3.416594 8 H 2.166179 1.088253 2.158526 3.431300 3.911557 9 H 3.415608 3.911555 3.431302 2.158528 1.088251 10 H 2.156720 3.416592 3.881072 3.395347 2.158876 11 C 4.276423 3.749182 2.451306 1.493005 2.560685 12 H 4.859766 4.351073 3.079207 2.168164 3.073226 13 H 4.827010 4.515981 3.328140 2.170690 2.787092 14 S 4.853513 3.885716 2.562723 2.562927 3.886227 15 O 6.110621 5.064857 3.732558 3.732428 5.064722 16 O 5.151013 4.298060 3.206529 3.207229 4.299709 17 C 3.818824 2.560705 1.493008 2.451295 3.749253 18 H 4.350760 3.073728 2.168074 3.078371 4.349879 19 H 4.131031 2.786941 2.170804 3.328627 4.516882 6 7 8 9 10 6 C 0.000000 7 H 2.156724 0.000000 8 H 3.415607 2.486808 0.000000 9 H 2.166180 4.313039 4.999776 0.000000 10 H 1.089482 2.483727 4.313037 2.486810 0.000000 11 C 3.818751 5.364713 4.608575 2.821105 4.709903 12 H 4.350820 5.937577 5.185597 3.176441 5.187237 13 H 4.130680 5.894850 5.435985 2.681492 4.862420 14 S 4.853772 5.865970 4.404531 4.405331 5.866394 15 O 6.110581 7.122114 5.475139 5.474918 7.122068 16 O 5.151838 6.086830 4.770950 4.773588 6.088180 17 C 4.276535 4.709976 2.821098 4.608650 5.364862 18 H 4.858914 5.187469 3.177753 5.184090 5.936544 19 H 4.827875 4.862618 2.680692 5.437056 5.895915 11 12 13 14 15 11 C 0.000000 12 H 1.107634 0.000000 13 H 1.106995 1.747607 0.000000 14 S 1.784321 2.438353 2.440971 0.000000 15 O 2.659920 2.776570 3.251940 1.445027 0.000000 16 O 2.639680 3.557404 2.814934 1.445157 2.489369 17 C 2.656259 3.185506 3.620513 1.784283 2.660192 18 H 3.185135 3.357883 4.251446 2.438401 2.777155 19 H 3.620686 4.251803 4.473702 2.440950 3.252066 16 17 18 19 16 O 0.000000 17 C 2.639302 0.000000 18 H 3.557237 1.107639 0.000000 19 H 2.814569 1.106986 1.747614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4961776 0.7009358 0.6243420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3901980140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000270 -0.000001 0.000283 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.969603614253E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.43D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.80D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438164 0.000007434 -0.001092675 2 6 0.000281270 0.000038251 -0.000143615 3 6 0.000140508 -0.000007807 0.000715951 4 6 0.000138471 -0.000006522 0.000720711 5 6 0.000276776 -0.000027582 -0.000117449 6 6 0.000432951 0.000029515 -0.001074585 7 1 0.000036882 0.000006252 -0.000159525 8 1 0.000023280 0.000003279 -0.000014118 9 1 0.000022540 -0.000002367 -0.000010150 10 1 0.000036739 -0.000001297 -0.000156483 11 6 0.000138956 0.000094358 0.001183947 12 1 0.000022828 0.000073459 0.000136127 13 1 0.000020794 -0.000044522 0.000150521 14 16 -0.000645621 -0.000010157 0.000170689 15 8 0.000864779 0.000023361 -0.001687876 16 8 -0.002417317 -0.000020602 -0.000106915 17 6 0.000143183 -0.000120613 0.001195051 18 1 0.000024783 -0.000077287 0.000136803 19 1 0.000020032 0.000042847 0.000153591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417317 RMS 0.000545137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006372611 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 12.66803 # 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 3.106840 -0.647046 0.094301 2 6 0 1.927591 -1.378506 -0.117364 3 6 0 0.728394 -0.696191 -0.293003 4 6 0 0.704862 0.726346 -0.277706 5 6 0 1.881058 1.444028 -0.088021 6 6 0 3.083895 0.747594 0.108517 7 1 0 4.044582 -1.177809 0.255227 8 1 0 1.952062 -2.466462 -0.125435 9 1 0 1.869655 2.532131 -0.073488 10 1 0 4.003770 1.305523 0.280302 11 6 0 -0.660435 1.322576 -0.373624 12 1 0 -0.883842 1.689373 -1.394732 13 1 0 -0.774394 2.217916 0.267538 14 16 0 -1.713323 -0.029811 0.121736 15 8 0 -2.924353 -0.040738 -0.666748 16 8 0 -1.817346 -0.048088 1.563038 17 6 0 -0.616380 -1.335011 -0.403581 18 1 0 -0.827373 -1.685502 -1.433028 19 1 0 -0.700748 -2.248074 0.216814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403732 0.000000 3 C 2.410274 1.390855 0.000000 4 C 2.791790 2.439504 1.422814 0.000000 5 C 2.430714 2.823070 2.439506 1.390858 0.000000 6 C 1.394901 2.430712 2.791795 2.410274 1.403732 7 H 1.089480 2.158878 3.395529 3.881180 3.416531 8 H 2.166119 1.088261 2.158541 3.431139 3.911313 9 H 3.415544 3.911312 3.431141 2.158543 1.088259 10 H 2.156758 3.416529 3.881189 3.395529 2.158877 11 C 4.276765 3.749586 2.451686 1.492892 2.560373 12 H 4.858149 4.352897 3.082861 2.167752 3.067958 13 H 4.827214 4.514768 3.326350 2.170316 2.788682 14 S 4.859598 3.890039 2.564771 2.564945 3.890472 15 O 6.109181 5.062885 3.729861 3.729741 5.062750 16 O 5.173350 4.314895 3.216477 3.217082 4.316318 17 C 3.818841 2.560391 1.492895 2.451676 3.749644 18 H 4.346166 3.068395 2.167673 3.082130 4.351851 19 H 4.132315 2.788546 2.170415 3.326780 4.515558 6 7 8 9 10 6 C 0.000000 7 H 2.156761 0.000000 8 H 3.415543 2.486800 0.000000 9 H 2.166120 4.313005 4.999542 0.000000 10 H 1.089480 2.483794 4.313004 2.486801 0.000000 11 C 3.818779 5.365125 4.609072 2.820365 4.709854 12 H 4.346222 5.935694 5.188876 3.168229 5.180911 13 H 4.132012 5.895221 5.434279 2.684404 4.864512 14 S 4.859818 5.872749 4.408333 4.409012 5.873109 15 O 6.109136 7.121027 5.473260 5.473036 7.120970 16 O 5.174061 6.111370 4.786221 4.788499 6.112534 17 C 4.276859 4.709916 2.820361 4.609134 5.365249 18 H 4.857400 5.181110 3.169378 5.187556 5.934785 19 H 4.827968 4.864679 2.683696 5.435219 5.896149 11 12 13 14 15 11 C 0.000000 12 H 1.107752 0.000000 13 H 1.107118 1.747707 0.000000 14 S 1.784069 2.437890 2.440313 0.000000 15 O 2.658923 2.772531 3.255263 1.445137 0.000000 16 O 2.639663 3.555081 2.810844 1.445167 2.489470 17 C 2.658121 3.193871 3.619207 1.784037 2.659161 18 H 3.193547 3.375565 4.258100 2.437932 2.773042 19 H 3.619362 4.258415 4.466886 2.440294 3.255370 16 17 18 19 16 O 0.000000 17 C 2.639334 0.000000 18 H 3.554939 1.107756 0.000000 19 H 2.810525 1.107110 1.747713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4980722 0.6996026 0.6230481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3147575458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000264 -0.000001 0.000290 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972316299540E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.41D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.77D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.29D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.80D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407638 0.000006677 -0.001051663 2 6 0.000264485 0.000037303 -0.000139644 3 6 0.000135065 -0.000007838 0.000687116 4 6 0.000133299 -0.000005598 0.000691299 5 6 0.000260946 -0.000026997 -0.000116908 6 6 0.000403190 0.000028607 -0.001035873 7 1 0.000033451 0.000006087 -0.000153272 8 1 0.000021838 0.000003201 -0.000013624 9 1 0.000021242 -0.000002319 -0.000010172 10 1 0.000033381 -0.000001396 -0.000150632 11 6 0.000133137 0.000090687 0.001149217 12 1 0.000021701 0.000070972 0.000133713 13 1 0.000020289 -0.000044756 0.000145681 14 16 -0.000608127 -0.000009863 0.000165977 15 8 0.000863597 0.000023626 -0.001616739 16 8 -0.002325356 -0.000021271 -0.000125815 17 6 0.000137137 -0.000115662 0.001158689 18 1 0.000023646 -0.000074551 0.000134191 19 1 0.000019440 0.000043093 0.000148459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325356 RMS 0.000525087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006677143 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 12.90755 # 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 3.110747 -0.646892 0.084333 2 6 0 1.930031 -1.378333 -0.118710 3 6 0 0.729510 -0.696170 -0.286502 4 6 0 0.705969 0.726201 -0.271168 5 6 0 1.883453 1.443950 -0.089160 6 6 0 3.087769 0.747777 0.098691 7 1 0 4.049722 -1.177573 0.238169 8 1 0 1.954491 -2.466295 -0.126986 9 1 0 1.872001 2.532061 -0.074667 10 1 0 4.008844 1.305819 0.263528 11 6 0 -0.659093 1.323384 -0.362659 12 1 0 -0.881703 1.698080 -1.381196 13 1 0 -0.772193 2.214253 0.285060 14 16 0 -1.715334 -0.029843 0.122276 15 8 0 -2.918425 -0.040569 -0.678464 16 8 0 -1.833931 -0.048249 1.562463 17 6 0 -0.615002 -1.336050 -0.392529 18 1 0 -0.825001 -1.694600 -1.419526 19 1 0 -0.698609 -2.244690 0.234645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403681 0.000000 3 C 2.410443 1.390953 0.000000 4 C 2.791903 2.439392 1.422648 0.000000 5 C 2.430632 2.822822 2.439394 1.390956 0.000000 6 C 1.394932 2.430630 2.791906 2.410442 1.403682 7 H 1.089478 2.158878 3.395708 3.881297 3.416467 8 H 2.166059 1.088269 2.158556 3.430980 3.911073 9 H 3.415482 3.911072 3.430981 2.158558 1.088268 10 H 2.156796 3.416466 3.881304 3.395709 2.158878 11 C 4.277088 3.749980 2.452064 1.492780 2.560054 12 H 4.856575 4.354771 3.086551 2.167352 3.062683 13 H 4.827387 4.513504 3.324509 2.169943 2.790316 14 S 4.865516 3.894251 2.566779 2.566926 3.894617 15 O 6.107406 5.060679 3.727047 3.726937 5.060545 16 O 5.195486 4.331614 3.226407 3.226929 4.332835 17 C 3.818840 2.560070 1.492783 2.452054 3.750028 18 H 4.341589 3.063062 2.167282 3.085915 4.353860 19 H 4.133611 2.790194 2.170030 3.324887 4.514195 6 7 8 9 10 6 C 0.000000 7 H 2.156799 0.000000 8 H 3.415481 2.486792 0.000000 9 H 2.166060 4.312972 4.999310 0.000000 10 H 1.089477 2.483858 4.312970 2.486794 0.000000 11 C 3.818788 5.365512 4.609558 2.819623 4.709782 12 H 4.341641 5.933859 5.192211 3.159972 5.174595 13 H 4.133352 5.895554 5.432506 2.687409 4.866624 14 S 4.865702 5.879336 4.412034 4.412608 5.879639 15 O 6.107359 7.119556 5.471160 5.470939 7.119492 16 O 5.196096 6.135674 4.801388 4.803345 6.136672 17 C 4.277165 4.709835 2.819621 4.609609 5.365615 18 H 4.855920 5.174765 3.160973 5.191062 5.933063 19 H 4.828043 4.866764 2.686787 5.433328 5.896359 11 12 13 14 15 11 C 0.000000 12 H 1.107867 0.000000 13 H 1.107240 1.747809 0.000000 14 S 1.783825 2.437434 2.439668 0.000000 15 O 2.657948 2.768568 3.258668 1.445243 0.000000 16 O 2.639643 3.552679 2.806771 1.445180 2.489567 17 C 2.659967 3.202270 3.617802 1.783797 2.658155 18 H 3.201987 3.393371 4.264685 2.437470 2.769010 19 H 3.617939 4.264961 4.459835 2.439652 3.258758 16 17 18 19 16 O 0.000000 17 C 2.639359 0.000000 18 H 3.552558 1.107872 0.000000 19 H 2.806494 1.107233 1.747814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4998911 0.6983069 0.6217910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2413379397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000258 -0.000001 0.000297 Rot= 1.000000 0.000001 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.974930230934E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.38D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.74D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.27D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378506 0.000005948 -0.001011490 2 6 0.000248331 0.000036361 -0.000135687 3 6 0.000129677 -0.000007901 0.000658984 4 6 0.000128159 -0.000004708 0.000662650 5 6 0.000245604 -0.000026428 -0.000116045 6 6 0.000374722 0.000027703 -0.000997764 7 1 0.000030200 0.000005925 -0.000147163 8 1 0.000020455 0.000003122 -0.000013141 9 1 0.000019982 -0.000002274 -0.000010154 10 1 0.000030189 -0.000001490 -0.000144886 11 6 0.000127414 0.000086991 0.001114517 12 1 0.000020630 0.000068446 0.000131254 13 1 0.000019775 -0.000044948 0.000140804 14 16 -0.000572209 -0.000009549 0.000161161 15 8 0.000860814 0.000023808 -0.001547006 16 8 -0.002234846 -0.000021736 -0.000143443 17 6 0.000131194 -0.000110769 0.001122532 18 1 0.000022556 -0.000071799 0.000131556 19 1 0.000018849 0.000043299 0.000143323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234846 RMS 0.000505427 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.007001955 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 13.14707 # 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 3.114519 -0.646740 0.074381 2 6 0 1.932407 -1.378161 -0.120068 3 6 0 0.730618 -0.696148 -0.280029 4 6 0 0.707070 0.726058 -0.264662 5 6 0 1.885791 1.443874 -0.090332 6 6 0 3.091513 0.747958 0.088865 7 1 0 4.054666 -1.177340 0.221164 8 1 0 1.956851 -2.466131 -0.128540 9 1 0 1.874289 2.531993 -0.075887 10 1 0 4.013731 1.306112 0.246776 11 6 0 -0.657755 1.324185 -0.351620 12 1 0 -0.879615 1.706851 -1.367478 13 1 0 -0.769974 2.210469 0.302714 14 16 0 -1.717289 -0.029875 0.122819 15 8 0 -2.912298 -0.040392 -0.690119 16 8 0 -1.850481 -0.048419 1.561744 17 6 0 -0.613629 -1.337079 -0.381415 18 1 0 -0.822672 -1.703750 -1.405858 19 1 0 -0.696459 -2.241188 0.252587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403630 0.000000 3 C 2.410608 1.391052 0.000000 4 C 2.792013 2.439282 1.422484 0.000000 5 C 2.430550 2.822577 2.439284 1.391055 0.000000 6 C 1.394964 2.430549 2.792016 2.410608 1.403630 7 H 1.089476 2.158878 3.395885 3.881411 3.416404 8 H 2.166000 1.088277 2.158572 3.430823 3.910837 9 H 3.415421 3.910836 3.430824 2.158573 1.088276 10 H 2.156834 3.416402 3.881417 3.395885 2.158877 11 C 4.277391 3.750364 2.452438 1.492670 2.559731 12 H 4.855044 4.356696 3.090275 2.166962 3.057405 13 H 4.827532 4.512192 3.322618 2.169574 2.791995 14 S 4.871267 3.898353 2.568746 2.568870 3.898660 15 O 6.105297 5.058236 3.724115 3.724015 5.058107 16 O 5.217420 4.348212 3.236318 3.236764 4.349255 17 C 3.818823 2.559744 1.492673 2.452429 3.750404 18 H 4.337033 3.057732 2.166902 3.089726 4.355906 19 H 4.134922 2.791886 2.169649 3.322949 4.512792 6 7 8 9 10 6 C 0.000000 7 H 2.156836 0.000000 8 H 3.415420 2.486785 0.000000 9 H 2.166001 4.312939 4.999083 0.000000 10 H 1.089475 2.483921 4.312937 2.486787 0.000000 11 C 3.818780 5.365876 4.610035 2.818879 4.709691 12 H 4.337080 5.932071 5.195602 3.151675 5.168292 13 H 4.134701 5.895851 5.430666 2.690510 4.868760 14 S 4.871423 5.885730 4.415635 4.416116 5.885985 15 O 6.105249 7.117702 5.468839 5.468626 7.117635 16 O 5.217940 6.159739 4.816447 4.818120 6.160591 17 C 4.277455 4.709735 2.818878 4.610076 5.365961 18 H 4.854474 5.168436 3.152541 5.194607 5.931379 19 H 4.828099 4.868876 2.689965 5.431381 5.896547 11 12 13 14 15 11 C 0.000000 12 H 1.107981 0.000000 13 H 1.107360 1.747911 0.000000 14 S 1.783587 2.436986 2.439038 0.000000 15 O 2.656994 2.764684 3.262154 1.445346 0.000000 16 O 2.639621 3.550197 2.802718 1.445195 2.489660 17 C 2.661796 3.210697 3.616292 1.783564 2.657174 18 H 3.210453 3.411293 4.271195 2.437017 2.765064 19 H 3.616414 4.271436 4.452546 2.439024 3.262229 16 17 18 19 16 O 0.000000 17 C 2.639377 0.000000 18 H 3.550095 1.107985 0.000000 19 H 2.802479 1.107354 1.747916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5016362 0.6970487 0.6205705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1699413639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000252 -0.000001 0.000304 Rot= 1.000000 0.000002 -0.000122 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.977447224798E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.36D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.71D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.25D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.74D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350727 0.000005228 -0.000972143 2 6 0.000232813 0.000035431 -0.000131747 3 6 0.000124355 -0.000007983 0.000631555 4 6 0.000123047 -0.000003856 0.000634748 5 6 0.000230773 -0.000025885 -0.000114876 6 6 0.000347514 0.000026825 -0.000960270 7 1 0.000027108 0.000005770 -0.000141200 8 1 0.000019131 0.000003045 -0.000012670 9 1 0.000018763 -0.000002231 -0.000010099 10 1 0.000027145 -0.000001583 -0.000139248 11 6 0.000121787 0.000083278 0.001079870 12 1 0.000019610 0.000065887 0.000128753 13 1 0.000019254 -0.000045095 0.000135897 14 16 -0.000537774 -0.000009217 0.000156284 15 8 0.000856454 0.000023906 -0.001478711 16 8 -0.002145830 -0.000022012 -0.000159818 17 6 0.000125359 -0.000105936 0.001086591 18 1 0.000021508 -0.000069036 0.000128897 19 1 0.000018257 0.000043464 0.000138187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145830 RMS 0.000486155 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.007349326 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 13.38659 # 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 3.118158 -0.646591 0.064443 2 6 0 1.934718 -1.377993 -0.121438 3 6 0 0.731717 -0.696126 -0.273583 4 6 0 0.708163 0.725917 -0.258187 5 6 0 1.888069 1.443800 -0.091535 6 6 0 3.095127 0.748139 0.079041 7 1 0 4.059417 -1.177110 0.204208 8 1 0 1.959142 -2.465969 -0.130097 9 1 0 1.876519 2.531928 -0.077145 10 1 0 4.018432 1.306400 0.230049 11 6 0 -0.656422 1.324977 -0.340510 12 1 0 -0.877576 1.715682 -1.353579 13 1 0 -0.767737 2.206561 0.320496 14 16 0 -1.719187 -0.029906 0.123365 15 8 0 -2.905973 -0.040208 -0.701708 16 8 0 -1.866995 -0.048598 1.560879 17 6 0 -0.612263 -1.338097 -0.370238 18 1 0 -0.820385 -1.712949 -1.392025 19 1 0 -0.694302 -2.237567 0.270638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403578 0.000000 3 C 2.410771 1.391151 0.000000 4 C 2.792122 2.439175 1.422322 0.000000 5 C 2.430470 2.822337 2.439176 1.391153 0.000000 6 C 1.394996 2.430469 2.792124 2.410771 1.403578 7 H 1.089474 2.158876 3.396059 3.881523 3.416341 8 H 2.165941 1.088284 2.158588 3.430669 3.910605 9 H 3.415361 3.910604 3.430670 2.158589 1.088284 10 H 2.156871 3.416339 3.881528 3.396059 2.158876 11 C 4.277677 3.750739 2.452808 1.492562 2.559403 12 H 4.853557 4.358669 3.094033 2.166585 3.052125 13 H 4.827651 4.510830 3.320675 2.169207 2.793721 14 S 4.876851 3.902344 2.570670 2.570774 3.902600 15 O 6.102855 5.055558 3.721063 3.720973 5.055436 16 O 5.239147 4.364688 3.246204 3.246584 4.365573 17 C 3.818791 2.559414 1.492564 2.452801 3.750771 18 H 4.332498 3.052406 2.166532 3.093560 4.357988 19 H 4.136250 2.793624 2.169272 3.320964 4.511349 6 7 8 9 10 6 C 0.000000 7 H 2.156873 0.000000 8 H 3.415361 2.486779 0.000000 9 H 2.165941 4.312906 4.998860 0.000000 10 H 1.089473 2.483982 4.312905 2.486781 0.000000 11 C 3.818755 5.366218 4.610501 2.818135 4.709581 12 H 4.332542 5.930333 5.199047 3.143339 5.162005 13 H 4.136063 5.896114 5.428760 2.693710 4.870922 14 S 4.876981 5.891933 4.419134 4.419536 5.892145 15 O 6.102808 7.115468 5.466297 5.466095 7.115400 16 O 5.239589 6.183563 4.831398 4.832818 6.184285 17 C 4.277730 4.709617 2.818135 4.610534 5.366288 18 H 4.853064 5.162127 3.144085 5.198190 5.929734 19 H 4.828138 4.871018 2.693236 5.429379 5.896712 11 12 13 14 15 11 C 0.000000 12 H 1.108093 0.000000 13 H 1.107479 1.748014 0.000000 14 S 1.783356 2.436545 2.438423 0.000000 15 O 2.656063 2.760884 3.265720 1.445446 0.000000 16 O 2.639597 3.547633 2.798689 1.445214 2.489748 17 C 2.663606 3.219149 3.614676 1.783336 2.656218 18 H 3.218938 3.429324 4.277623 2.436572 2.761209 19 H 3.614783 4.277832 4.445014 2.438410 3.265782 16 17 18 19 16 O 0.000000 17 C 2.639389 0.000000 18 H 3.547548 1.108096 0.000000 19 H 2.798485 1.107474 1.748018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5033088 0.6958279 0.6193865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1005702439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000246 -0.000001 0.000310 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.979869085407E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.33D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.23D-08 Max=1.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324263 0.000004525 -0.000933617 2 6 0.000217914 0.000034513 -0.000127824 3 6 0.000119106 -0.000008082 0.000604814 4 6 0.000117979 -0.000003042 0.000607584 5 6 0.000216451 -0.000025360 -0.000113424 6 6 0.000321540 0.000025964 -0.000923397 7 1 0.000024177 0.000005619 -0.000135381 8 1 0.000017864 0.000002969 -0.000012210 9 1 0.000017584 -0.000002189 -0.000010011 10 1 0.000024252 -0.000001671 -0.000133716 11 6 0.000116263 0.000079562 0.001045306 12 1 0.000018640 0.000063297 0.000126210 13 1 0.000018726 -0.000045197 0.000130967 14 16 -0.000504820 -0.000008865 0.000151347 15 8 0.000850590 0.000023917 -0.001411858 16 8 -0.002058332 -0.000022115 -0.000174943 17 6 0.000119633 -0.000101168 0.001050882 18 1 0.000020503 -0.000066263 0.000126217 19 1 0.000017666 0.000043586 0.000133053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058332 RMS 0.000467268 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.007719138 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 13.62612 # 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 3.121662 -0.646444 0.054521 2 6 0 1.936963 -1.377826 -0.122819 3 6 0 0.732805 -0.696105 -0.267164 4 6 0 0.709247 0.725778 -0.251742 5 6 0 1.890287 1.443729 -0.092769 6 6 0 3.098611 0.748318 0.069220 7 1 0 4.063975 -1.176881 0.187303 8 1 0 1.961364 -2.465809 -0.131657 9 1 0 1.878690 2.531864 -0.078441 10 1 0 4.022949 1.306685 0.213346 11 6 0 -0.655095 1.325759 -0.329330 12 1 0 -0.875588 1.724569 -1.339501 13 1 0 -0.765483 2.202528 0.338400 14 16 0 -1.721028 -0.029938 0.123913 15 8 0 -2.899450 -0.040016 -0.713231 16 8 0 -1.883469 -0.048784 1.559867 17 6 0 -0.610902 -1.339103 -0.359001 18 1 0 -0.818141 -1.722193 -1.378026 19 1 0 -0.692136 -2.233825 0.288792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403525 0.000000 3 C 2.410930 1.391250 0.000000 4 C 2.792228 2.439070 1.422162 0.000000 5 C 2.430391 2.822101 2.439071 1.391252 0.000000 6 C 1.395029 2.430390 2.792230 2.410930 1.403525 7 H 1.089472 2.158873 3.396230 3.881633 3.416278 8 H 2.165882 1.088292 2.158604 3.430517 3.910377 9 H 3.415304 3.910377 3.430517 2.158605 1.088291 10 H 2.156909 3.416277 3.881637 3.396230 2.158873 11 C 4.277946 3.751105 2.453175 1.492456 2.559072 12 H 4.852113 4.360690 3.097821 2.166219 3.046847 13 H 4.827745 4.509421 3.318681 2.168844 2.795496 14 S 4.882269 3.906223 2.572551 2.572637 3.906436 15 O 6.100081 5.052644 3.717890 3.717809 5.052529 16 O 5.260665 4.381037 3.256064 3.256386 4.381784 17 C 3.818745 2.559082 1.492458 2.453168 3.751131 18 H 4.327987 3.047085 2.166173 3.097417 4.360106 19 H 4.137598 2.795410 2.168900 3.318931 4.509867 6 7 8 9 10 6 C 0.000000 7 H 2.156910 0.000000 8 H 3.415303 2.486774 0.000000 9 H 2.165883 4.312874 4.998640 0.000000 10 H 1.089471 2.484042 4.312873 2.486775 0.000000 11 C 3.818716 5.366539 4.610957 2.817392 4.709454 12 H 4.328027 5.928644 5.202543 3.134971 5.155737 13 H 4.137439 5.896346 5.426787 2.697011 4.873115 14 S 4.882376 5.897945 4.422533 4.422866 5.898121 15 O 6.100036 7.112855 5.463535 5.463346 7.112788 16 O 5.261038 6.207143 4.846236 4.847436 6.207752 17 C 4.277989 4.709484 2.817393 4.610984 5.366596 18 H 4.851689 5.155839 3.135609 5.201809 5.928129 19 H 4.828162 4.873194 2.696601 5.427319 5.896857 11 12 13 14 15 11 C 0.000000 12 H 1.108202 0.000000 13 H 1.107597 1.748118 0.000000 14 S 1.783132 2.436113 2.437822 0.000000 15 O 2.655156 2.757171 3.269365 1.445541 0.000000 16 O 2.639571 3.544988 2.794688 1.445235 2.489833 17 C 2.665394 3.227619 3.612951 1.783115 2.655288 18 H 3.227439 3.447456 4.283961 2.436136 2.757448 19 H 3.613044 4.284142 4.437236 2.437811 3.269416 16 17 18 19 16 O 0.000000 17 C 2.639394 0.000000 18 H 3.544917 1.108205 0.000000 19 H 2.794514 1.107593 1.748122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5049108 0.6946444 0.6182388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0332277090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000240 -0.000001 0.000317 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982197603228E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=8.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.31D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.66D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299085 0.000003854 -0.000895906 2 6 0.000203606 0.000033609 -0.000123915 3 6 0.000113949 -0.000008201 0.000578751 4 6 0.000112964 -0.000002249 0.000581158 5 6 0.000202622 -0.000024854 -0.000111717 6 6 0.000296781 0.000025104 -0.000887154 7 1 0.000021401 0.000005474 -0.000129698 8 1 0.000016653 0.000002892 -0.000011761 9 1 0.000016448 -0.000002148 -0.000009891 10 1 0.000021508 -0.000001756 -0.000128291 11 6 0.000110853 0.000075871 0.001010856 12 1 0.000017723 0.000060676 0.000123606 13 1 0.000018191 -0.000045252 0.000126025 14 16 -0.000473312 -0.000008482 0.000146358 15 8 0.000843269 0.000023840 -0.001346467 16 8 -0.001972383 -0.000022070 -0.000188804 17 6 0.000114031 -0.000096492 0.001015410 18 1 0.000019537 -0.000063479 0.000123511 19 1 0.000017075 0.000043663 0.000127930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972383 RMS 0.000448763 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.008110677 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 13.86564 # 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 3.125033 -0.646298 0.044613 2 6 0 1.939143 -1.377663 -0.124213 3 6 0 0.733883 -0.696083 -0.260772 4 6 0 0.710321 0.725642 -0.245327 5 6 0 1.892444 1.443660 -0.094032 6 6 0 3.101964 0.748495 0.059402 7 1 0 4.068342 -1.176655 0.170448 8 1 0 1.963517 -2.465652 -0.133223 9 1 0 1.880799 2.531803 -0.079771 10 1 0 4.027280 1.306967 0.196670 11 6 0 -0.653774 1.326531 -0.318081 12 1 0 -0.873648 1.733507 -1.325243 13 1 0 -0.763213 2.198368 0.356420 14 16 0 -1.722813 -0.029969 0.124464 15 8 0 -2.892730 -0.039818 -0.724684 16 8 0 -1.899900 -0.048977 1.558706 17 6 0 -0.609548 -1.340097 -0.347703 18 1 0 -0.815938 -1.731479 -1.363862 19 1 0 -0.689962 -2.229960 0.307047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403472 0.000000 3 C 2.411087 1.391348 0.000000 4 C 2.792332 2.438967 1.422004 0.000000 5 C 2.430313 2.821870 2.438968 1.391350 0.000000 6 C 1.395063 2.430312 2.792333 2.411086 1.403472 7 H 1.089470 2.158870 3.396398 3.881740 3.416216 8 H 2.165824 1.088300 2.158621 3.430368 3.910154 9 H 3.415248 3.910154 3.430368 2.158621 1.088299 10 H 2.156946 3.416215 3.881743 3.396398 2.158870 11 C 4.278199 3.751461 2.453537 1.492352 2.558738 12 H 4.850714 4.362756 3.101638 2.165864 3.041571 13 H 4.827816 4.507963 3.316635 2.168485 2.797321 14 S 4.887520 3.909992 2.574387 2.574458 3.910167 15 O 6.096976 5.049494 3.714596 3.714524 5.049388 16 O 5.281972 4.397257 3.265893 3.266164 4.397884 17 C 3.818687 2.558747 1.492354 2.453531 3.751482 18 H 4.323503 3.041773 2.165825 3.101295 4.362260 19 H 4.138967 2.797246 2.168532 3.316850 4.508344 6 7 8 9 10 6 C 0.000000 7 H 2.156947 0.000000 8 H 3.415247 2.486769 0.000000 9 H 2.165825 4.312843 4.998425 0.000000 10 H 1.089469 2.484099 4.312842 2.486770 0.000000 11 C 3.818663 5.366840 4.611402 2.816653 4.709312 12 H 4.323538 5.927005 5.206088 3.126572 5.149490 13 H 4.138834 5.896549 5.424748 2.700415 4.875341 14 S 4.887608 5.903768 4.425831 4.426105 5.903913 15 O 6.096932 7.109865 5.460552 5.460378 7.109801 16 O 5.282284 6.230476 4.860960 4.861967 6.230986 17 C 4.278233 4.709337 2.816654 4.611424 5.366887 18 H 4.850352 5.149576 3.127116 5.205464 5.926565 19 H 4.828170 4.875405 2.700063 5.425203 5.896983 11 12 13 14 15 11 C 0.000000 12 H 1.108309 0.000000 13 H 1.107713 1.748222 0.000000 14 S 1.782914 2.435689 2.437237 0.000000 15 O 2.654272 2.753551 3.273088 1.445633 0.000000 16 O 2.639542 3.542260 2.790719 1.445259 2.489913 17 C 2.667159 3.236104 3.611113 1.782901 2.654385 18 H 3.235951 3.465682 4.290204 2.435708 2.753785 19 H 3.611194 4.290359 4.429209 2.437227 3.273130 16 17 18 19 16 O 0.000000 17 C 2.639393 0.000000 18 H 3.542202 1.108312 0.000000 19 H 2.790571 1.107710 1.748225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5064435 0.6934981 0.6171272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9679143251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000233 -0.000001 0.000323 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.984434551476E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.28D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.64D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275149 0.000003209 -0.000858997 2 6 0.000189890 0.000032719 -0.000120031 3 6 0.000108865 -0.000008348 0.000553372 4 6 0.000108033 -0.000001488 0.000555433 5 6 0.000189302 -0.000024370 -0.000109765 6 6 0.000273206 0.000024265 -0.000851543 7 1 0.000018778 0.000005331 -0.000124154 8 1 0.000015498 0.000002818 -0.000011320 9 1 0.000015351 -0.000002109 -0.000009743 10 1 0.000018904 -0.000001838 -0.000122974 11 6 0.000105551 0.000072207 0.000976521 12 1 0.000016845 0.000058039 0.000120980 13 1 0.000017650 -0.000045256 0.000121070 14 16 -0.000443216 -0.000008137 0.000141339 15 8 0.000834554 0.000023689 -0.001282537 16 8 -0.001887997 -0.000021861 -0.000201445 17 6 0.000108532 -0.000091878 0.000980209 18 1 0.000018619 -0.000060688 0.000120766 19 1 0.000016486 0.000043697 0.000122818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887997 RMS 0.000430635 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.008530525 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 14.10516 # 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 3.128272 -0.646155 0.034721 2 6 0 1.941256 -1.377502 -0.125618 3 6 0 0.734950 -0.696062 -0.254407 4 6 0 0.711385 0.725507 -0.238942 5 6 0 1.894539 1.443593 -0.095323 6 6 0 3.105187 0.748671 0.049588 7 1 0 4.072520 -1.176431 0.153640 8 1 0 1.965600 -2.465498 -0.134792 9 1 0 1.882847 2.531744 -0.081134 10 1 0 4.031428 1.307244 0.180021 11 6 0 -0.652458 1.327290 -0.306766 12 1 0 -0.871755 1.742490 -1.310807 13 1 0 -0.760929 2.194079 0.374551 14 16 0 -1.724541 -0.030000 0.125017 15 8 0 -2.885813 -0.039613 -0.736066 16 8 0 -1.916285 -0.049176 1.557397 17 6 0 -0.608201 -1.341077 -0.336347 18 1 0 -0.813777 -1.740803 -1.349533 19 1 0 -0.687782 -2.225971 0.325398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403419 0.000000 3 C 2.411239 1.391446 0.000000 4 C 2.792434 2.438867 1.421849 0.000000 5 C 2.430237 2.821644 2.438868 1.391447 0.000000 6 C 1.395097 2.430236 2.792435 2.411239 1.403419 7 H 1.089468 2.158866 3.396562 3.881844 3.416154 8 H 2.165767 1.088307 2.158637 3.430221 3.909936 9 H 3.415193 3.909935 3.430221 2.158637 1.088306 10 H 2.156982 3.416153 3.881847 3.396562 2.158866 11 C 4.278436 3.751808 2.453893 1.492250 2.558404 12 H 4.849359 4.364866 3.105482 2.165521 3.036301 13 H 4.827867 4.506458 3.314537 2.168129 2.799200 14 S 4.892606 3.913648 2.576178 2.576236 3.913792 15 O 6.093540 5.046107 3.711179 3.711116 5.046010 16 O 5.303063 4.413344 3.275689 3.275915 4.413867 17 C 3.818617 2.558411 1.492252 2.453889 3.751825 18 H 4.319046 3.036471 2.165488 3.105193 4.364447 19 H 4.140359 2.799134 2.168170 3.314720 4.506782 6 7 8 9 10 6 C 0.000000 7 H 2.156984 0.000000 8 H 3.415193 2.486765 0.000000 9 H 2.165768 4.312812 4.998215 0.000000 10 H 1.089467 2.484155 4.312811 2.486766 0.000000 11 C 3.818598 5.367123 4.611837 2.815918 4.709157 12 H 4.319077 5.925417 5.209679 3.118149 5.143269 13 H 4.140249 5.896725 5.422643 2.703926 4.877603 14 S 4.892678 5.909403 4.429028 4.429252 5.909520 15 O 6.093500 7.106500 5.457350 5.457191 7.106439 16 O 5.303323 6.253561 4.875566 4.876406 6.253986 17 C 4.278464 4.709177 2.815919 4.611854 5.367160 18 H 4.849052 5.143339 3.118607 5.209153 5.925043 19 H 4.828166 4.877654 2.703624 5.423029 5.897092 11 12 13 14 15 11 C 0.000000 12 H 1.108414 0.000000 13 H 1.107828 1.748327 0.000000 14 S 1.782704 2.435273 2.436667 0.000000 15 O 2.653412 2.750027 3.276887 1.445721 0.000000 16 O 2.639511 3.539450 2.786785 1.445285 2.489990 17 C 2.668898 3.244599 3.609160 1.782693 2.653507 18 H 3.244469 3.483991 4.296343 2.435289 2.750223 19 H 3.609230 4.296475 4.420929 2.436659 3.276921 16 17 18 19 16 O 0.000000 17 C 2.639386 0.000000 18 H 3.539402 1.108416 0.000000 19 H 2.786660 1.107825 1.748329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5079086 0.6923887 0.6160516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9046302140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000227 -0.000001 0.000330 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.986581684320E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.26D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.61D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252428 0.000002592 -0.000822878 2 6 0.000176742 0.000031846 -0.000116156 3 6 0.000103893 -0.000008518 0.000528645 4 6 0.000103168 -0.000000736 0.000530409 5 6 0.000176480 -0.000023903 -0.000107592 6 6 0.000250787 0.000023432 -0.000816566 7 1 0.000016298 0.000005194 -0.000118746 8 1 0.000014394 0.000002746 -0.000010890 9 1 0.000014297 -0.000002073 -0.000009569 10 1 0.000016440 -0.000001917 -0.000117763 11 6 0.000100334 0.000068541 0.000942345 12 1 0.000016017 0.000055389 0.000118322 13 1 0.000017107 -0.000045213 0.000116101 14 16 -0.000414491 -0.000007753 0.000136311 15 8 0.000824504 0.000023456 -0.001220060 16 8 -0.001805186 -0.000021534 -0.000212915 17 6 0.000103152 -0.000087331 0.000945266 18 1 0.000017736 -0.000057900 0.000118020 19 1 0.000015899 0.000043683 0.000117713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805186 RMS 0.000412879 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.008984838 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 14.34468 # 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 3.131377 -0.646014 0.024843 2 6 0 1.943302 -1.377345 -0.127035 3 6 0 0.736005 -0.696041 -0.248068 4 6 0 0.712438 0.725375 -0.232585 5 6 0 1.896571 1.443528 -0.096640 6 6 0 3.108281 0.748846 0.039780 7 1 0 4.076510 -1.176210 0.136881 8 1 0 1.967614 -2.465347 -0.136367 9 1 0 1.884832 2.531686 -0.082528 10 1 0 4.035393 1.307518 0.163400 11 6 0 -0.651149 1.328035 -0.295386 12 1 0 -0.869909 1.751515 -1.296194 13 1 0 -0.758630 2.189661 0.392787 14 16 0 -1.726212 -0.030031 0.125571 15 8 0 -2.878702 -0.039401 -0.747375 16 8 0 -1.932621 -0.049380 1.555938 17 6 0 -0.606862 -1.342043 -0.324933 18 1 0 -0.811656 -1.750162 -1.335038 19 1 0 -0.685596 -2.221855 0.343841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403365 0.000000 3 C 2.411388 1.391543 0.000000 4 C 2.792534 2.438770 1.421696 0.000000 5 C 2.430163 2.821423 2.438770 1.391544 0.000000 6 C 1.395131 2.430162 2.792534 2.411388 1.403365 7 H 1.089466 2.158861 3.396723 3.881946 3.416093 8 H 2.165711 1.088314 2.158653 3.430078 3.909722 9 H 3.415141 3.909722 3.430078 2.158653 1.088314 10 H 2.157019 3.416092 3.881948 3.396723 2.158861 11 C 4.278659 3.752146 2.454245 1.492151 2.558069 12 H 4.848049 4.367019 3.109350 2.165191 3.031039 13 H 4.827898 4.504907 3.312386 2.167779 2.801133 14 S 4.897525 3.917193 2.577922 2.577970 3.917309 15 O 6.089774 5.042483 3.707639 3.707584 5.042396 16 O 5.323937 4.429297 3.285448 3.285635 4.429729 17 C 3.818538 2.558075 1.492152 2.454241 3.752159 18 H 4.314618 3.031181 2.165163 3.109108 4.366667 19 H 4.141777 2.801076 2.167813 3.312542 4.505179 6 7 8 9 10 6 C 0.000000 7 H 2.157020 0.000000 8 H 3.415140 2.486761 0.000000 9 H 2.165712 4.312782 4.998009 0.000000 10 H 1.089465 2.484209 4.312781 2.486762 0.000000 11 C 3.818522 5.367388 4.612262 2.815189 4.708990 12 H 4.314646 5.923878 5.213316 3.109703 5.137075 13 H 4.141686 5.896876 5.420472 2.707545 4.879904 14 S 4.897584 5.914849 4.432125 4.432306 5.914944 15 O 6.089737 7.102761 5.453927 5.453784 7.102704 16 O 5.324151 6.276394 4.890054 4.890749 6.276745 17 C 4.278681 4.709007 2.815190 4.612275 5.367418 18 H 4.847790 5.137133 3.110088 5.212874 5.923564 19 H 4.828148 4.879945 2.707289 5.420798 5.897183 11 12 13 14 15 11 C 0.000000 12 H 1.108517 0.000000 13 H 1.107941 1.748431 0.000000 14 S 1.782500 2.434866 2.436114 0.000000 15 O 2.652577 2.746603 3.280760 1.445806 0.000000 16 O 2.639477 3.536557 2.782890 1.445313 2.490064 17 C 2.670609 3.253097 3.607089 1.782491 2.652657 18 H 3.252989 3.502377 4.302371 2.434880 2.746767 19 H 3.607148 4.302482 4.412392 2.436107 3.280788 16 17 18 19 16 O 0.000000 17 C 2.639373 0.000000 18 H 3.536519 1.108519 0.000000 19 H 2.782786 1.107938 1.748433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5093076 0.6913163 0.6150119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8433770758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000221 -0.000001 0.000336 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988640733840E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.23D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.59D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.58D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230868 0.000001984 -0.000787532 2 6 0.000164173 0.000030993 -0.000112278 3 6 0.000099018 -0.000008687 0.000504559 4 6 0.000098388 -0.000000022 0.000506063 5 6 0.000164169 -0.000023455 -0.000105202 6 6 0.000229482 0.000022627 -0.000782215 7 1 0.000013960 0.000005061 -0.000113480 8 1 0.000013341 0.000002677 -0.000010474 9 1 0.000013284 -0.000002039 -0.000009375 10 1 0.000014113 -0.000001990 -0.000112671 11 6 0.000095238 0.000064921 0.000908335 12 1 0.000015234 0.000052725 0.000115628 13 1 0.000016560 -0.000045120 0.000111132 14 16 -0.000387145 -0.000007373 0.000131288 15 8 0.000813185 0.000023150 -0.001159033 16 8 -0.001723961 -0.000021093 -0.000223220 17 6 0.000097887 -0.000082869 0.000910595 18 1 0.000016892 -0.000055114 0.000115254 19 1 0.000015316 0.000043624 0.000112624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723961 RMS 0.000395491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009473034 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 14.58421 # 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 3.134351 -0.645875 0.014980 2 6 0 1.945282 -1.377190 -0.128464 3 6 0 0.737047 -0.696021 -0.241754 4 6 0 0.713479 0.725245 -0.226257 5 6 0 1.898539 1.443465 -0.097982 6 6 0 3.111244 0.749018 0.029977 7 1 0 4.080313 -1.175990 0.120168 8 1 0 1.969559 -2.465199 -0.137947 9 1 0 1.886753 2.531631 -0.083951 10 1 0 4.039176 1.307787 0.146808 11 6 0 -0.649847 1.328765 -0.283943 12 1 0 -0.868109 1.760575 -1.281406 13 1 0 -0.756319 2.185111 0.411122 14 16 0 -1.727826 -0.030061 0.126126 15 8 0 -2.871395 -0.039184 -0.758607 16 8 0 -1.948905 -0.049588 1.554328 17 6 0 -0.605529 -1.342993 -0.313463 18 1 0 -0.809576 -1.759552 -1.320378 19 1 0 -0.683405 -2.217612 0.362371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403312 0.000000 3 C 2.411534 1.391639 0.000000 4 C 2.792631 2.438675 1.421546 0.000000 5 C 2.430090 2.821207 2.438675 1.391639 0.000000 6 C 1.395165 2.430089 2.792631 2.411534 1.403312 7 H 1.089464 2.158856 3.396879 3.882045 3.416032 8 H 2.165656 1.088321 2.158669 3.429937 3.909514 9 H 3.415090 3.909513 3.429937 2.158670 1.088321 10 H 2.157054 3.416032 3.882047 3.396879 2.158856 11 C 4.278868 3.752474 2.454590 1.492053 2.557735 12 H 4.846783 4.369212 3.113241 2.164872 3.025788 13 H 4.827911 4.503309 3.310183 2.167433 2.803122 14 S 4.902280 3.920624 2.579619 2.579657 3.920717 15 O 6.085680 5.038623 3.703974 3.703927 5.038546 16 O 5.344590 4.445111 3.295167 3.295321 4.445465 17 C 3.818449 2.557740 1.492054 2.454587 3.752484 18 H 4.310223 3.025905 2.164848 3.113039 4.368919 19 H 4.143223 2.803074 2.167462 3.310314 4.503537 6 7 8 9 10 6 C 0.000000 7 H 2.157055 0.000000 8 H 3.415089 2.486758 0.000000 9 H 2.165657 4.312752 4.997808 0.000000 10 H 1.089463 2.484261 4.312751 2.486759 0.000000 11 C 3.818436 5.367637 4.612675 2.814467 4.708813 12 H 4.310246 5.922391 5.216994 3.101240 5.130912 13 H 4.143148 5.897005 5.418235 2.711274 4.882246 14 S 4.902326 5.920107 4.435120 4.435266 5.920184 15 O 6.085647 7.098650 5.450285 5.450158 7.098598 16 O 5.344766 6.298974 4.904420 4.904990 6.299262 17 C 4.278886 4.708827 2.814468 4.612685 5.367660 18 H 4.846567 5.130959 3.101560 5.216627 5.922128 19 H 4.828120 4.882279 2.711058 5.418508 5.897260 11 12 13 14 15 11 C 0.000000 12 H 1.108616 0.000000 13 H 1.108052 1.748536 0.000000 14 S 1.782303 2.434469 2.435577 0.000000 15 O 2.651767 2.743284 3.284707 1.445886 0.000000 16 O 2.639441 3.533582 2.779039 1.445344 2.490134 17 C 2.672289 3.261595 3.604896 1.782296 2.651833 18 H 3.261505 3.520829 4.308281 2.434480 2.743419 19 H 3.604947 4.308375 4.403597 2.435571 3.284729 16 17 18 19 16 O 0.000000 17 C 2.639355 0.000000 18 H 3.533550 1.108618 0.000000 19 H 2.778953 1.108050 1.748538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5106423 0.6902807 0.6140079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7841569119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000215 -0.000001 0.000342 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990613407648E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.20D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.55D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210456 0.000001412 -0.000752964 2 6 0.000152150 0.000030158 -0.000108425 3 6 0.000094248 -0.000008875 0.000481116 4 6 0.000093693 0.000000675 0.000482399 5 6 0.000152355 -0.000023023 -0.000102637 6 6 0.000209282 0.000021830 -0.000748514 7 1 0.000011753 0.000004934 -0.000108333 8 1 0.000012337 0.000002609 -0.000010061 9 1 0.000012312 -0.000002006 -0.000009157 10 1 0.000011912 -0.000002063 -0.000107674 11 6 0.000090255 0.000061348 0.000874516 12 1 0.000014493 0.000050052 0.000112899 13 1 0.000016009 -0.000044975 0.000106165 14 16 -0.000361077 -0.000006993 0.000126256 15 8 0.000800601 0.000022775 -0.001099482 16 8 -0.001644340 -0.000020552 -0.000232337 17 6 0.000092741 -0.000078494 0.000876212 18 1 0.000016087 -0.000052329 0.000112467 19 1 0.000014734 0.000043517 0.000107555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644340 RMS 0.000378465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009995346 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 14.82373 # 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 3.137193 -0.645739 0.005132 2 6 0 1.947194 -1.377039 -0.129905 3 6 0 0.738075 -0.696002 -0.235466 4 6 0 0.714508 0.725117 -0.219956 5 6 0 1.900442 1.443405 -0.099348 6 6 0 3.114077 0.749188 0.020181 7 1 0 4.083931 -1.175774 0.103502 8 1 0 1.971434 -2.465055 -0.139533 9 1 0 1.888609 2.531579 -0.085402 10 1 0 4.042777 1.308053 0.130245 11 6 0 -0.648552 1.329480 -0.272439 12 1 0 -0.866354 1.769668 -1.266442 13 1 0 -0.753996 2.180428 0.429551 14 16 0 -1.729383 -0.030091 0.126682 15 8 0 -2.863895 -0.038961 -0.769762 16 8 0 -1.965135 -0.049800 1.552566 17 6 0 -0.604205 -1.343927 -0.301937 18 1 0 -0.807537 -1.768968 -1.305553 19 1 0 -0.681210 -2.213240 0.380984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403258 0.000000 3 C 2.411675 1.391733 0.000000 4 C 2.792725 2.438583 1.421399 0.000000 5 C 2.430018 2.820997 2.438583 1.391734 0.000000 6 C 1.395199 2.430018 2.792725 2.411675 1.403258 7 H 1.089462 2.158850 3.397033 3.882142 3.415973 8 H 2.165602 1.088328 2.158686 3.429800 3.909311 9 H 3.415040 3.909310 3.429800 2.158686 1.088328 10 H 2.157090 3.415972 3.882143 3.397033 2.158850 11 C 4.279065 3.752793 2.454930 1.491958 2.557402 12 H 4.845562 4.371445 3.117151 2.164565 3.020549 13 H 4.827908 4.501665 3.307926 2.167093 2.805170 14 S 4.906869 3.923943 2.581268 2.581298 3.924017 15 O 6.081258 5.034526 3.700185 3.700144 5.034458 16 O 5.365020 4.460783 3.304842 3.304968 4.461072 17 C 3.818352 2.557406 1.491959 2.454927 3.752801 18 H 4.305860 3.020645 2.164546 3.116985 4.371203 19 H 4.144698 2.805128 2.167116 3.308036 4.501855 6 7 8 9 10 6 C 0.000000 7 H 2.157090 0.000000 8 H 3.415040 2.486756 0.000000 9 H 2.165602 4.312723 4.997613 0.000000 10 H 1.089462 2.484311 4.312723 2.486756 0.000000 11 C 3.818342 5.367869 4.613077 2.813754 4.708628 12 H 4.305881 5.920954 5.220713 3.092764 5.124782 13 H 4.144637 5.897112 5.415933 2.715115 4.884634 14 S 4.906906 5.925179 4.438014 4.438130 5.925240 15 O 6.081228 7.094168 5.446424 5.446313 7.094122 16 O 5.365163 6.321297 4.918661 4.919126 6.321531 17 C 4.279078 4.708638 2.813756 4.613085 5.367887 18 H 4.845383 5.124819 3.093028 5.220409 5.920736 19 H 4.828081 4.884660 2.714934 5.416160 5.897323 11 12 13 14 15 11 C 0.000000 12 H 1.108714 0.000000 13 H 1.108161 1.748640 0.000000 14 S 1.782113 2.434080 2.435057 0.000000 15 O 2.650982 2.740073 3.288725 1.445963 0.000000 16 O 2.639403 3.530523 2.775236 1.445376 2.490200 17 C 2.673937 3.270086 3.602581 1.782107 2.651037 18 H 3.270012 3.539340 4.314067 2.434090 2.740184 19 H 3.602623 4.314145 4.394539 2.435052 3.288742 16 17 18 19 16 O 0.000000 17 C 2.639333 0.000000 18 H 3.530498 1.108715 0.000000 19 H 2.775165 1.108159 1.748641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5119141 0.6892818 0.6130394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7269702843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000209 -0.000001 0.000348 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.992501378130E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.18D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.54D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191143 0.000000854 -0.000719154 2 6 0.000140685 0.000029347 -0.000104578 3 6 0.000089578 -0.000009065 0.000458298 4 6 0.000089091 0.000001344 0.000459387 5 6 0.000141049 -0.000022608 -0.000099902 6 6 0.000190144 0.000021058 -0.000715450 7 1 0.000009675 0.000004812 -0.000103311 8 1 0.000011382 0.000002541 -0.000009656 9 1 0.000011382 -0.000001974 -0.000008919 10 1 0.000009838 -0.000002131 -0.000102783 11 6 0.000085388 0.000057836 0.000840903 12 1 0.000013791 0.000047374 0.000110137 13 1 0.000015455 -0.000044777 0.000101206 14 16 -0.000336292 -0.000006614 0.000121211 15 8 0.000786823 0.000022335 -0.001041389 16 8 -0.001566321 -0.000019926 -0.000240287 17 6 0.000087716 -0.000074217 0.000842120 18 1 0.000015317 -0.000049549 0.000109659 19 1 0.000014156 0.000043360 0.000102507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566321 RMS 0.000361795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010556325 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 15.06325 # 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 3.139903 -0.645604 -0.004701 2 6 0 1.949038 -1.376892 -0.131358 3 6 0 0.739090 -0.695985 -0.229204 4 6 0 0.715522 0.724991 -0.213682 5 6 0 1.902279 1.443347 -0.100737 6 6 0 3.116780 0.749357 0.010393 7 1 0 4.087365 -1.175560 0.086880 8 1 0 1.973240 -2.464914 -0.141124 9 1 0 1.890400 2.531528 -0.086878 10 1 0 4.046197 1.308314 0.113712 11 6 0 -0.647264 1.330177 -0.260876 12 1 0 -0.864642 1.778786 -1.251306 13 1 0 -0.751662 2.175611 0.448067 14 16 0 -1.730884 -0.030120 0.127239 15 8 0 -2.856203 -0.038732 -0.780836 16 8 0 -1.981306 -0.050015 1.550653 17 6 0 -0.602889 -1.344843 -0.290358 18 1 0 -0.805537 -1.778406 -1.290565 19 1 0 -0.679011 -2.208738 0.399676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403205 0.000000 3 C 2.411813 1.391827 0.000000 4 C 2.792817 2.438493 1.421256 0.000000 5 C 2.429949 2.820793 2.438493 1.391827 0.000000 6 C 1.395234 2.429948 2.792817 2.411813 1.403205 7 H 1.089460 2.158843 3.397182 3.882235 3.415914 8 H 2.165549 1.088334 2.158702 3.429666 3.909113 9 H 3.414993 3.909113 3.429666 2.158702 1.088334 10 H 2.157124 3.415914 3.882236 3.397182 2.158843 11 C 4.279249 3.753102 2.455262 1.491866 2.557073 12 H 4.844386 4.373715 3.121080 2.164271 3.015325 13 H 4.827891 4.499977 3.305616 2.166758 2.807276 14 S 4.911293 3.927148 2.582867 2.582891 3.927206 15 O 6.076509 5.030192 3.696270 3.696235 5.030133 16 O 5.385224 4.476311 3.314471 3.314573 4.476544 17 C 3.818249 2.557076 1.491866 2.455260 3.753108 18 H 4.301533 3.015403 2.164255 3.120945 4.373517 19 H 4.146205 2.807242 2.166778 3.305707 4.500133 6 7 8 9 10 6 C 0.000000 7 H 2.157125 0.000000 8 H 3.414993 2.486754 0.000000 9 H 2.165549 4.312696 4.997422 0.000000 10 H 1.089460 2.484360 4.312695 2.486754 0.000000 11 C 3.818241 5.368087 4.613468 2.813051 4.708435 12 H 4.301550 5.919567 5.224468 3.084278 5.118687 13 H 4.146156 5.897201 5.413567 2.719069 4.887069 14 S 4.911322 5.930066 4.440807 4.440899 5.930114 15 O 6.076483 7.089319 5.442343 5.442247 7.089278 16 O 5.385339 6.343362 4.932776 4.933151 6.343551 17 C 4.279259 4.708444 2.813053 4.613474 5.368101 18 H 4.844239 5.118717 3.084495 5.224220 5.919388 19 H 4.828033 4.887089 2.718920 5.413754 5.897374 11 12 13 14 15 11 C 0.000000 12 H 1.108808 0.000000 13 H 1.108268 1.748743 0.000000 14 S 1.781930 2.433701 2.434554 0.000000 15 O 2.650223 2.736974 3.292811 1.446035 0.000000 16 O 2.639363 3.527382 2.771485 1.445411 2.490263 17 C 2.675550 3.278566 3.600139 1.781925 2.650268 18 H 3.278505 3.557900 4.319721 2.433709 2.737064 19 H 3.600175 4.319786 4.385218 2.434550 3.292825 16 17 18 19 16 O 0.000000 17 C 2.639306 0.000000 18 H 3.527363 1.108809 0.000000 19 H 2.771427 1.108267 1.748745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5131245 0.6883194 0.6121065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6718167539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000203 -0.000001 0.000354 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.994306303629E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.15D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.52D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.15D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172903 0.000000329 -0.000686081 2 6 0.000129734 0.000028555 -0.000100743 3 6 0.000085035 -0.000009270 0.000436091 4 6 0.000084593 0.000001999 0.000437016 5 6 0.000130222 -0.000022211 -0.000097015 6 6 0.000172051 0.000020296 -0.000683019 7 1 0.000007724 0.000004694 -0.000098414 8 1 0.000010474 0.000002477 -0.000009258 9 1 0.000010494 -0.000001942 -0.000008664 10 1 0.000007887 -0.000002198 -0.000097996 11 6 0.000080629 0.000054382 0.000807508 12 1 0.000013131 0.000044696 0.000107341 13 1 0.000014898 -0.000044526 0.000096259 14 16 -0.000312733 -0.000006239 0.000116217 15 8 0.000771893 0.000021837 -0.000984743 16 8 -0.001489909 -0.000019226 -0.000247137 17 6 0.000082807 -0.000070029 0.000808324 18 1 0.000014584 -0.000046779 0.000106830 19 1 0.000013580 0.000043154 0.000097484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489909 RMS 0.000345474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011160539 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 15.30277 # 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 3.142483 -0.645471 -0.014520 2 6 0 1.950813 -1.376748 -0.132822 3 6 0 0.740091 -0.695968 -0.222965 4 6 0 0.716523 0.724867 -0.207435 5 6 0 1.904050 1.443291 -0.102147 6 6 0 3.119354 0.749523 0.000612 7 1 0 4.090616 -1.175348 0.070302 8 1 0 1.974976 -2.464776 -0.142722 9 1 0 1.892125 2.531479 -0.088377 10 1 0 4.049436 1.308572 0.097211 11 6 0 -0.645983 1.330855 -0.249256 12 1 0 -0.862973 1.787926 -1.235998 13 1 0 -0.749319 2.170659 0.466664 14 16 0 -1.732328 -0.030149 0.127796 15 8 0 -2.848318 -0.038498 -0.791829 16 8 0 -1.997417 -0.050232 1.548586 17 6 0 -0.601581 -1.345741 -0.278726 18 1 0 -0.803577 -1.787863 -1.275413 19 1 0 -0.676810 -2.204105 0.418440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403153 0.000000 3 C 2.411947 1.391918 0.000000 4 C 2.792906 2.438407 1.421116 0.000000 5 C 2.429881 2.820594 2.438407 1.391919 0.000000 6 C 1.395268 2.429881 2.792906 2.411947 1.403153 7 H 1.089459 2.158837 3.397327 3.882326 3.415857 8 H 2.165497 1.088341 2.158717 3.429535 3.908921 9 H 3.414947 3.908921 3.429535 2.158717 1.088341 10 H 2.157158 3.415856 3.882326 3.397327 2.158837 11 C 4.279421 3.753402 2.455587 1.491776 2.556746 12 H 4.843254 4.376021 3.125025 2.163989 3.010118 13 H 4.827862 4.498244 3.303253 2.166430 2.809444 14 S 4.915552 3.930239 2.584415 2.584434 3.930285 15 O 6.071435 5.025621 3.692229 3.692200 5.025571 16 O 5.405199 4.491692 3.324051 3.324132 4.491878 17 C 3.818140 2.556749 1.491776 2.455585 3.753407 18 H 4.297243 3.010182 2.163976 3.124915 4.375860 19 H 4.147746 2.809415 2.166445 3.303328 4.498371 6 7 8 9 10 6 C 0.000000 7 H 2.157159 0.000000 8 H 3.414947 2.486752 0.000000 9 H 2.165498 4.312668 4.997237 0.000000 10 H 1.089458 2.484406 4.312668 2.486753 0.000000 11 C 3.818134 5.368290 4.613848 2.812360 4.708237 12 H 4.297257 5.918231 5.228258 3.075788 5.112631 13 H 4.147706 5.897274 5.411136 2.723139 4.889555 14 S 4.915575 5.934767 4.443500 4.443571 5.934804 15 O 6.071413 7.084102 5.438044 5.437962 7.084067 16 O 5.405291 6.365167 4.946761 4.947061 6.365317 17 C 4.279429 4.708244 2.812362 4.613852 5.368301 18 H 4.843135 5.112655 3.075964 5.228057 5.918085 19 H 4.827977 4.889570 2.723017 5.411289 5.897414 11 12 13 14 15 11 C 0.000000 12 H 1.108899 0.000000 13 H 1.108373 1.748846 0.000000 14 S 1.781753 2.433332 2.434069 0.000000 15 O 2.649490 2.733991 3.296965 1.446103 0.000000 16 O 2.639320 3.524159 2.767790 1.445448 2.490324 17 C 2.677127 3.287029 3.597569 1.781750 2.649526 18 H 3.286980 3.576499 4.325237 2.433338 2.734063 19 H 3.597598 4.325290 4.375631 2.434066 3.296976 16 17 18 19 16 O 0.000000 17 C 2.639274 0.000000 18 H 3.524143 1.108900 0.000000 19 H 2.767742 1.108372 1.748847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5142753 0.6873936 0.6112088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6186965923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000197 -0.000001 0.000359 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996029801702E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.12D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.50D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.14D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155696 -0.000000176 -0.000653733 2 6 0.000119306 0.000027789 -0.000096912 3 6 0.000080600 -0.000009480 0.000414471 4 6 0.000080205 0.000002629 0.000415262 5 6 0.000119885 -0.000021830 -0.000093988 6 6 0.000154963 0.000019552 -0.000651215 7 1 0.000005892 0.000004581 -0.000093636 8 1 0.000009612 0.000002413 -0.000008867 9 1 0.000009648 -0.000001914 -0.000008395 10 1 0.000006054 -0.000002260 -0.000093313 11 6 0.000075981 0.000051000 0.000774342 12 1 0.000012507 0.000042022 0.000104512 13 1 0.000014340 -0.000044220 0.000091329 14 16 -0.000290381 -0.000005866 0.000111263 15 8 0.000755861 0.000021288 -0.000929534 16 8 -0.001415098 -0.000018463 -0.000252886 17 6 0.000078009 -0.000065944 0.000774826 18 1 0.000013912 -0.000044018 0.000103982 19 1 0.000013009 0.000042898 0.000092491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415098 RMS 0.000329495 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011812804 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 15.54229 # 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 3.144932 -0.645341 -0.024324 2 6 0 1.952520 -1.376608 -0.134298 3 6 0 0.741076 -0.695953 -0.216751 4 6 0 0.717509 0.724746 -0.201212 5 6 0 1.905753 1.443238 -0.103577 6 6 0 3.121798 0.749687 -0.009160 7 1 0 4.093685 -1.175138 0.053767 8 1 0 1.976642 -2.464642 -0.144327 9 1 0 1.893782 2.531433 -0.089899 10 1 0 4.052496 1.308825 0.080740 11 6 0 -0.644711 1.331514 -0.237581 12 1 0 -0.861346 1.797081 -1.220521 13 1 0 -0.746968 2.165572 0.485337 14 16 0 -1.733715 -0.030177 0.128354 15 8 0 -2.840244 -0.038260 -0.802737 16 8 0 -2.013464 -0.050451 1.546366 17 6 0 -0.600281 -1.346619 -0.267043 18 1 0 -0.801654 -1.797334 -1.260099 19 1 0 -0.674608 -2.199339 0.437273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403101 0.000000 3 C 2.412076 1.392008 0.000000 4 C 2.792992 2.438323 1.420979 0.000000 5 C 2.429815 2.820401 2.438323 1.392009 0.000000 6 C 1.395301 2.429815 2.792992 2.412076 1.403101 7 H 1.089457 2.158829 3.397467 3.882414 3.415801 8 H 2.165447 1.088347 2.158733 3.429409 3.908735 9 H 3.414903 3.908735 3.429408 2.158733 1.088347 10 H 2.157191 3.415800 3.882414 3.397467 2.158829 11 C 4.279582 3.753692 2.455904 1.491688 2.556424 12 H 4.842166 4.378360 3.128983 2.163719 3.004931 13 H 4.827822 4.496468 3.300837 2.166108 2.811675 14 S 4.919647 3.933216 2.585913 2.585927 3.933252 15 O 6.066036 5.020814 3.688061 3.688037 5.020771 16 O 5.424943 4.506923 3.333578 3.333643 4.507070 17 C 3.818026 2.556426 1.491689 2.455902 3.753696 18 H 4.292991 3.004982 2.163708 3.128895 4.378231 19 H 4.149321 2.811651 2.166120 3.300898 4.496571 6 7 8 9 10 6 C 0.000000 7 H 2.157192 0.000000 8 H 3.414903 2.486751 0.000000 9 H 2.165447 4.312642 4.997058 0.000000 10 H 1.089457 2.484451 4.312642 2.486752 0.000000 11 C 3.818021 5.368481 4.614216 2.811683 4.708035 12 H 4.293003 5.916945 5.232079 3.067297 5.106616 13 H 4.149290 5.897331 5.408641 2.727327 4.892092 14 S 4.919665 5.939283 4.446090 4.446145 5.939312 15 O 6.066017 7.078521 5.433527 5.433457 7.078491 16 O 5.425016 6.386708 4.960615 4.960852 6.386827 17 C 4.279588 4.708040 2.811684 4.614219 5.368489 18 H 4.842070 5.106635 3.067438 5.231918 5.916828 19 H 4.827914 4.892104 2.727227 5.408765 5.897444 11 12 13 14 15 11 C 0.000000 12 H 1.108988 0.000000 13 H 1.108476 1.748948 0.000000 14 S 1.781584 2.432973 2.433602 0.000000 15 O 2.648782 2.731127 3.301183 1.446168 0.000000 16 O 2.639277 3.520854 2.764155 1.445486 2.490381 17 C 2.678664 3.295471 3.594868 1.781581 2.648812 18 H 3.295431 3.595128 4.330607 2.432978 2.731184 19 H 3.594892 4.330650 4.365775 2.433599 3.301191 16 17 18 19 16 O 0.000000 17 C 2.639240 0.000000 18 H 3.520842 1.108989 0.000000 19 H 2.764117 1.108475 1.748949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5153678 0.6865040 0.6103463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5676104203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000191 -0.000001 0.000365 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.997673454558E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.10D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.48D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.14D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139499 -0.000000645 -0.000622090 2 6 0.000109381 0.000027045 -0.000093084 3 6 0.000076303 -0.000009701 0.000393439 4 6 0.000075935 0.000003250 0.000394113 5 6 0.000110026 -0.000021467 -0.000090839 6 6 0.000138864 0.000018818 -0.000620032 7 1 0.000004176 0.000004471 -0.000088975 8 1 0.000008794 0.000002354 -0.000008482 9 1 0.000008841 -0.000001885 -0.000008112 10 1 0.000004333 -0.000002320 -0.000088732 11 6 0.000071443 0.000047705 0.000741416 12 1 0.000011922 0.000039355 0.000101652 13 1 0.000013781 -0.000043860 0.000086421 14 16 -0.000269211 -0.000005506 0.000106341 15 8 0.000738766 0.000020688 -0.000875757 16 8 -0.001341876 -0.000017652 -0.000257546 17 6 0.000073335 -0.000061966 0.000741633 18 1 0.000013248 -0.000041274 0.000101109 19 1 0.000012441 0.000042590 0.000087526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341876 RMS 0.000313849 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 = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.012518716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 15.78181 # 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 3.147251 -0.645212 -0.034115 2 6 0 1.954158 -1.376472 -0.135784 3 6 0 0.742046 -0.695940 -0.210559 4 6 0 0.718480 0.724626 -0.195015 5 6 0 1.907389 1.443187 -0.105026 6 6 0 3.124113 0.749848 -0.018923 7 1 0 4.096573 -1.174932 0.037274 8 1 0 1.978238 -2.464512 -0.145938 9 1 0 1.895372 2.531388 -0.091441 10 1 0 4.055378 1.309074 0.064301 11 6 0 -0.643446 1.332153 -0.225853 12 1 0 -0.859760 1.806248 -1.204876 13 1 0 -0.744609 2.160348 0.504078 14 16 0 -1.735045 -0.030204 0.128911 15 8 0 -2.831979 -0.038017 -0.813559 16 8 0 -2.029444 -0.050671 1.543992 17 6 0 -0.598991 -1.347477 -0.255310 18 1 0 -0.799770 -1.806814 -1.244624 19 1 0 -0.672405 -2.194440 0.456169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403050 0.000000 3 C 2.412202 1.392096 0.000000 4 C 2.793076 2.438242 1.420846 0.000000 5 C 2.429752 2.820215 2.438242 1.392096 0.000000 6 C 1.395335 2.429751 2.793076 2.412202 1.403050 7 H 1.089455 2.158822 3.397604 3.882498 3.415746 8 H 2.165398 1.088353 2.158748 3.429286 3.908555 9 H 3.414861 3.908555 3.429285 2.158748 1.088353 10 H 2.157224 3.415746 3.882499 3.397604 2.158822 11 C 4.279733 3.753972 2.456213 1.491604 2.556108 12 H 4.841123 4.380730 3.132952 2.163461 2.999766 13 H 4.827773 4.494649 3.298368 2.165792 2.813969 14 S 4.923578 3.936079 2.587358 2.587369 3.936106 15 O 6.060314 5.015770 3.683765 3.683745 5.015735 16 O 5.444453 4.522000 3.343049 3.343100 4.522115 17 C 3.817909 2.556109 1.491604 2.456211 3.753975 18 H 4.288779 2.999806 2.163453 3.132883 4.380628 19 H 4.150934 2.813950 2.165803 3.298416 4.494731 6 7 8 9 10 6 C 0.000000 7 H 2.157224 0.000000 8 H 3.414861 2.486751 0.000000 9 H 2.165398 4.312617 4.996885 0.000000 10 H 1.089455 2.484494 4.312616 2.486751 0.000000 11 C 3.817905 5.368658 4.614572 2.811019 4.707830 12 H 4.288789 5.915709 5.235930 3.058810 5.100644 13 H 4.150910 5.897376 5.406084 2.731632 4.894685 14 S 4.923591 5.943616 4.448580 4.448622 5.943638 15 O 6.060298 7.072576 5.428792 5.428734 7.072551 16 O 5.444510 6.407984 4.974334 4.974520 6.408077 17 C 4.279738 4.707834 2.811020 4.614574 5.368664 18 H 4.841046 5.100659 3.058922 5.235802 5.915615 19 H 4.827846 4.894694 2.731552 5.406183 5.897466 11 12 13 14 15 11 C 0.000000 12 H 1.109073 0.000000 13 H 1.108576 1.749048 0.000000 14 S 1.781421 2.432625 2.433152 0.000000 15 O 2.648101 2.728386 3.305464 1.446228 0.000000 16 O 2.639231 3.517468 2.760584 1.445526 2.490435 17 C 2.680160 3.303884 3.592034 1.781419 2.648125 18 H 3.303853 3.613778 4.335825 2.432628 2.728431 19 H 3.592054 4.335859 4.355650 2.433150 3.305470 16 17 18 19 16 O 0.000000 17 C 2.639203 0.000000 18 H 3.517459 1.109074 0.000000 19 H 2.760554 1.108575 1.749049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5164036 0.6856508 0.6095190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5185574574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000184 -0.000001 0.000371 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999238806569E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.07D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.46D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124260 -0.000001112 -0.000591137 2 6 0.000099972 0.000026331 -0.000089258 3 6 0.000072116 -0.000009904 0.000372964 4 6 0.000071767 0.000003835 0.000373542 5 6 0.000100660 -0.000021117 -0.000087582 6 6 0.000123703 0.000018124 -0.000589463 7 1 0.000002570 0.000004367 -0.000084426 8 1 0.000008021 0.000002295 -0.000008102 9 1 0.000008074 -0.000001858 -0.000007818 10 1 0.000002724 -0.000002378 -0.000084250 11 6 0.000067016 0.000044500 0.000708739 12 1 0.000011396 0.000036697 0.000098761 13 1 0.000013221 -0.000043444 0.000081540 14 16 -0.000249175 -0.000005163 0.000101465 15 8 0.000720644 0.000020045 -0.000823392 16 8 -0.001270240 -0.000016805 -0.000261139 17 6 0.000068781 -0.000058100 0.000708744 18 1 0.000012614 -0.000038543 0.000098215 19 1 0.000011876 0.000042230 0.000082597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270240 RMS 0.000298529 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 = 0.000000008 at pt 37 Maximum DWI gradient std dev = 0.013280322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 16.02134 # 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 3.149439 -0.645085 -0.043891 2 6 0 1.955726 -1.376341 -0.137282 3 6 0 0.742999 -0.695928 -0.204390 4 6 0 0.719434 0.724509 -0.188841 5 6 0 1.908956 1.443138 -0.106493 6 6 0 3.126299 0.750008 -0.028677 7 1 0 4.099282 -1.174727 0.020821 8 1 0 1.979763 -2.464386 -0.147555 9 1 0 1.896894 2.531346 -0.093001 10 1 0 4.058081 1.309319 0.047893 11 6 0 -0.642190 1.332769 -0.214073 12 1 0 -0.858214 1.815420 -1.189064 13 1 0 -0.742244 2.154988 0.522882 14 16 0 -1.736318 -0.030230 0.129468 15 8 0 -2.823527 -0.037770 -0.824292 16 8 0 -2.045355 -0.050891 1.541464 17 6 0 -0.597709 -1.348313 -0.243529 18 1 0 -0.797923 -1.816300 -1.228988 19 1 0 -0.670203 -2.189407 0.475123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403000 0.000000 3 C 2.412322 1.392182 0.000000 4 C 2.793156 2.438164 1.420718 0.000000 5 C 2.429690 2.820034 2.438164 1.392182 0.000000 6 C 1.395368 2.429690 2.793156 2.412322 1.403000 7 H 1.089454 2.158814 3.397735 3.882580 3.415692 8 H 2.165350 1.088359 2.158763 3.429166 3.908381 9 H 3.414821 3.908381 3.429166 2.158763 1.088359 10 H 2.157255 3.415692 3.882580 3.397735 2.158814 11 C 4.279874 3.754242 2.456513 1.491522 2.555797 12 H 4.840123 4.383131 3.136930 2.163216 2.994626 13 H 4.827716 4.492787 3.295845 2.165485 2.816329 14 S 4.927345 3.938827 2.588751 2.588759 3.938847 15 O 6.054270 5.010490 3.679342 3.679326 5.010461 16 O 5.463726 4.536921 3.352462 3.352501 4.537010 17 C 3.817788 2.555799 1.491522 2.456512 3.754244 18 H 4.284609 2.994657 2.163210 3.136876 4.383050 19 H 4.152586 2.816313 2.165493 3.295884 4.492852 6 7 8 9 10 6 C 0.000000 7 H 2.157255 0.000000 8 H 3.414820 2.486751 0.000000 9 H 2.165350 4.312592 4.996717 0.000000 10 H 1.089454 2.484535 4.312592 2.486751 0.000000 11 C 3.817786 5.368824 4.614915 2.810372 4.707623 12 H 4.284617 5.914522 5.239808 3.050332 5.094718 13 H 4.152567 5.897410 5.403464 2.736057 4.897335 14 S 4.927355 5.947765 4.450968 4.450999 5.947782 15 O 6.054257 7.066270 5.423840 5.423792 7.066249 16 O 5.463770 6.428992 4.987917 4.988061 6.429064 17 C 4.279877 4.707626 2.810373 4.614917 5.368828 18 H 4.840062 5.094729 3.050419 5.239707 5.914448 19 H 4.827774 4.897342 2.735994 5.403542 5.897481 11 12 13 14 15 11 C 0.000000 12 H 1.109155 0.000000 13 H 1.108674 1.749147 0.000000 14 S 1.781265 2.432287 2.432721 0.000000 15 O 2.647447 2.725771 3.309804 1.446284 0.000000 16 O 2.639185 3.514001 2.757083 1.445567 2.490487 17 C 2.681613 3.312265 3.589065 1.781263 2.647465 18 H 3.312241 3.632439 4.340884 2.432290 2.725806 19 H 3.589081 4.340911 4.345255 2.432720 3.309808 16 17 18 19 16 O 0.000000 17 C 2.639163 0.000000 18 H 3.513995 1.109156 0.000000 19 H 2.757060 1.108673 1.749148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5173842 0.6848337 0.6087266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4715376142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000178 -0.000001 0.000376 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100072736171 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.04D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109968 -0.000001549 -0.000560852 2 6 0.000091045 0.000025640 -0.000085434 3 6 0.000068062 -0.000010118 0.000353036 4 6 0.000067728 0.000004408 0.000353540 5 6 0.000091760 -0.000020785 -0.000084223 6 6 0.000109474 0.000017439 -0.000559497 7 1 0.000001072 0.000004267 -0.000079986 8 1 0.000007289 0.000002239 -0.000007727 9 1 0.000007348 -0.000001832 -0.000007514 10 1 0.000001220 -0.000002432 -0.000079865 11 6 0.000062704 0.000041388 0.000676320 12 1 0.000010873 0.000034053 0.000095839 13 1 0.000012662 -0.000042972 0.000076687 14 16 -0.000230238 -0.000004823 0.000096632 15 8 0.000701535 0.000019364 -0.000772425 16 8 -0.001200172 -0.000015925 -0.000263692 17 6 0.000064344 -0.000054349 0.000676158 18 1 0.000012011 -0.000035831 0.000095299 19 1 0.000011316 0.000041817 0.000077703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200172 RMS 0.000283525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014106595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 16.26086 # 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 3.151499 -0.644960 -0.053653 2 6 0 1.957224 -1.376213 -0.138791 3 6 0 0.743936 -0.695918 -0.198243 4 6 0 0.720373 0.724394 -0.182690 5 6 0 1.910454 1.443092 -0.107976 6 6 0 3.128356 0.750164 -0.038421 7 1 0 4.101813 -1.174525 0.004408 8 1 0 1.981219 -2.464263 -0.149179 9 1 0 1.898347 2.531307 -0.094579 10 1 0 4.060607 1.309560 0.031516 11 6 0 -0.640942 1.333362 -0.202245 12 1 0 -0.856705 1.824592 -1.173090 13 1 0 -0.739875 2.149490 0.541742 14 16 0 -1.737535 -0.030256 0.130024 15 8 0 -2.814887 -0.037518 -0.834936 16 8 0 -2.061194 -0.051112 1.538780 17 6 0 -0.596438 -1.349127 -0.231702 18 1 0 -0.796113 -1.825786 -1.213194 19 1 0 -0.668002 -2.184240 0.494129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402951 0.000000 3 C 2.412439 1.392265 0.000000 4 C 2.793234 2.438089 1.420593 0.000000 5 C 2.429630 2.819861 2.438089 1.392265 0.000000 6 C 1.395400 2.429630 2.793234 2.412439 1.402951 7 H 1.089453 2.158806 3.397862 3.882659 3.415641 8 H 2.165304 1.088365 2.158777 3.429051 3.908213 9 H 3.414782 3.908213 3.429051 2.158777 1.088365 10 H 2.157286 3.415640 3.882659 3.397862 2.158806 11 C 4.280005 3.754502 2.456803 1.491443 2.555494 12 H 4.839166 4.385558 3.140915 2.162984 2.989512 13 H 4.827653 4.490885 3.293269 2.165184 2.818754 14 S 4.930948 3.941460 2.590089 2.590096 3.941474 15 O 6.047904 5.004974 3.674791 3.674778 5.004950 16 O 5.482761 4.551684 3.361813 3.361843 4.551752 17 C 3.817666 2.555495 1.491443 2.456803 3.754504 18 H 4.280482 2.989536 2.162979 3.140873 4.385496 19 H 4.154279 2.818742 2.165190 3.293300 4.490936 6 7 8 9 10 6 C 0.000000 7 H 2.157286 0.000000 8 H 3.414782 2.486751 0.000000 9 H 2.165304 4.312569 4.996556 0.000000 10 H 1.089452 2.484575 4.312568 2.486751 0.000000 11 C 3.817664 5.368978 4.615247 2.809742 4.707416 12 H 4.280488 5.913383 5.243709 3.041865 5.088840 13 H 4.154264 5.897435 5.400782 2.740602 4.900045 14 S 4.930955 5.951732 4.453254 4.453278 5.951744 15 O 6.047894 7.059605 5.418670 5.418631 7.059588 16 O 5.482795 6.449730 5.001361 5.001471 6.449785 17 C 4.280008 4.707419 2.809742 4.615248 5.368981 18 H 4.839119 5.088848 3.041933 5.243631 5.913326 19 H 4.827698 4.900049 2.740553 5.400843 5.897490 11 12 13 14 15 11 C 0.000000 12 H 1.109234 0.000000 13 H 1.108769 1.749244 0.000000 14 S 1.781116 2.431959 2.432309 0.000000 15 O 2.646819 2.723285 3.314200 1.446336 0.000000 16 O 2.639139 3.510456 2.753656 1.445609 2.490536 17 C 2.683020 3.320608 3.585960 1.781114 2.646833 18 H 3.320589 3.651101 4.345777 2.431962 2.723312 19 H 3.585972 4.345798 4.334588 2.432308 3.314204 16 17 18 19 16 O 0.000000 17 C 2.639122 0.000000 18 H 3.510451 1.109235 0.000000 19 H 2.753637 1.108768 1.749244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5183109 0.6840526 0.6079690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4265494619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000172 -0.000001 0.000381 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100214058087 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.01D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.44D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096571 -0.000001995 -0.000531211 2 6 0.000082626 0.000024978 -0.000081630 3 6 0.000064118 -0.000010300 0.000333672 4 6 0.000063804 0.000004935 0.000334060 5 6 0.000083353 -0.000020468 -0.000080792 6 6 0.000096123 0.000016804 -0.000530117 7 1 -0.000000324 0.000004170 -0.000075652 8 1 0.000006599 0.000002184 -0.000007357 9 1 0.000006662 -0.000001808 -0.000007199 10 1 -0.000000180 -0.000002485 -0.000075570 11 6 0.000058505 0.000038376 0.000644179 12 1 0.000010381 0.000031424 0.000092885 13 1 0.000012101 -0.000042443 0.000071866 14 16 -0.000212429 -0.000004493 0.000091773 15 8 0.000681525 0.000018649 -0.000722785 16 8 -0.001131652 -0.000015026 -0.000265209 17 6 0.000060020 -0.000050717 0.000643883 18 1 0.000011435 -0.000033136 0.000092358 19 1 0.000010762 0.000041351 0.000072847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131652 RMS 0.000268829 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.015006188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 16.50038 # 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 3.153428 -0.644837 -0.063402 2 6 0 1.958652 -1.376089 -0.140309 3 6 0 0.744855 -0.695911 -0.192117 4 6 0 0.721293 0.724281 -0.176562 5 6 0 1.911882 1.443048 -0.109475 6 6 0 3.130284 0.750319 -0.048154 7 1 0 4.104166 -1.174325 -0.011967 8 1 0 1.982604 -2.464145 -0.150809 9 1 0 1.899731 2.531269 -0.096172 10 1 0 4.062956 1.309797 0.015172 11 6 0 -0.639703 1.333931 -0.190369 12 1 0 -0.855234 1.833759 -1.156954 13 1 0 -0.737502 2.143855 0.560651 14 16 0 -1.738695 -0.030281 0.130579 15 8 0 -2.806062 -0.037264 -0.845487 16 8 0 -2.076959 -0.051332 1.535942 17 6 0 -0.595175 -1.349917 -0.219830 18 1 0 -0.794339 -1.835268 -1.197243 19 1 0 -0.665804 -2.178938 0.513183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402903 0.000000 3 C 2.412551 1.392346 0.000000 4 C 2.793309 2.438017 1.420473 0.000000 5 C 2.429573 2.819694 2.438017 1.392346 0.000000 6 C 1.395431 2.429573 2.793309 2.412551 1.402903 7 H 1.089451 2.158798 3.397985 3.882734 3.415590 8 H 2.165260 1.088370 2.158792 3.428940 3.908052 9 H 3.414745 3.908052 3.428940 2.158791 1.088370 10 H 2.157315 3.415590 3.882734 3.397985 2.158798 11 C 4.280128 3.754752 2.457084 1.491367 2.555198 12 H 4.838251 4.388012 3.144905 2.162764 2.984427 13 H 4.827586 4.488942 3.290641 2.164892 2.821248 14 S 4.934387 3.943977 2.591374 2.591378 3.943987 15 O 6.041219 4.999222 3.670112 3.670102 4.999203 16 O 5.501554 4.566284 3.371099 3.371121 4.566336 17 C 3.817543 2.555199 1.491367 2.457084 3.754753 18 H 4.276399 2.984445 2.162760 3.144873 4.387964 19 H 4.156014 2.821238 2.164897 3.290664 4.488981 6 7 8 9 10 6 C 0.000000 7 H 2.157315 0.000000 8 H 3.414745 2.486752 0.000000 9 H 2.165260 4.312546 4.996400 0.000000 10 H 1.089451 2.484612 4.312546 2.486752 0.000000 11 C 3.817542 5.369122 4.615565 2.809130 4.707210 12 H 4.276404 5.912294 5.247632 3.033415 5.083012 13 H 4.156003 5.897454 5.398039 2.745269 4.902816 14 S 4.934393 5.955516 4.455439 4.455456 5.955525 15 O 6.041210 7.052582 5.413285 5.413254 7.052568 16 O 5.501580 6.470196 5.014663 5.014746 6.470237 17 C 4.280129 4.707212 2.809131 4.615566 5.369124 18 H 4.838215 5.083018 3.033467 5.247572 5.912250 19 H 4.827621 4.902819 2.745231 5.398086 5.897496 11 12 13 14 15 11 C 0.000000 12 H 1.109310 0.000000 13 H 1.108861 1.749339 0.000000 14 S 1.780973 2.431643 2.431916 0.000000 15 O 2.646218 2.720931 3.318651 1.446384 0.000000 16 O 2.639092 3.506832 2.750306 1.445652 2.490582 17 C 2.684379 3.328908 3.582716 1.780972 2.646228 18 H 3.328893 3.669754 4.350499 2.431645 2.720952 19 H 3.582725 4.350515 4.323648 2.431915 3.318653 16 17 18 19 16 O 0.000000 17 C 2.639079 0.000000 18 H 3.506828 1.109310 0.000000 19 H 2.750292 1.108861 1.749339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5191854 0.6833074 0.6072463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3835942283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000166 -0.000002 0.000386 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100347988010 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.99D-06 Max=7.88D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084071 -0.000002390 -0.000502190 2 6 0.000074640 0.000024343 -0.000077806 3 6 0.000060322 -0.000010512 0.000314772 4 6 0.000060017 0.000005473 0.000315118 5 6 0.000075368 -0.000020164 -0.000077269 6 6 0.000083662 0.000016153 -0.000501335 7 1 -0.000001621 0.000004079 -0.000071416 8 1 0.000005949 0.000002131 -0.000006992 9 1 0.000006013 -0.000001785 -0.000006876 10 1 -0.000001481 -0.000002534 -0.000071373 11 6 0.000054415 0.000035477 0.000612290 12 1 0.000009919 0.000028817 0.000089902 13 1 0.000011542 -0.000041858 0.000067081 14 16 -0.000195591 -0.000004179 0.000087067 15 8 0.000660529 0.000017905 -0.000674569 16 8 -0.001064671 -0.000014110 -0.000265727 17 6 0.000055817 -0.000047212 0.000611896 18 1 0.000010889 -0.000030467 0.000089395 19 1 0.000010211 0.000040831 0.000068035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064671 RMS 0.000254430 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 = 0.000000019 at pt 39 Maximum DWI gradient std dev = 0.015984680 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 16.73990 # 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 3.155229 -0.644716 -0.073137 2 6 0 1.960009 -1.375970 -0.141838 3 6 0 0.745757 -0.695905 -0.186012 4 6 0 0.722197 0.724171 -0.170454 5 6 0 1.913240 1.443007 -0.110987 6 6 0 3.132083 0.750470 -0.057877 7 1 0 4.106342 -1.174128 -0.028304 8 1 0 1.983919 -2.464031 -0.152446 9 1 0 1.901045 2.531234 -0.097779 10 1 0 4.065130 1.310029 -0.001142 11 6 0 -0.638473 1.334475 -0.178448 12 1 0 -0.853799 1.842917 -1.140659 13 1 0 -0.735128 2.138083 0.579604 14 16 0 -1.739798 -0.030305 0.131133 15 8 0 -2.797052 -0.037005 -0.855945 16 8 0 -2.092645 -0.051551 1.532949 17 6 0 -0.593923 -1.350683 -0.207914 18 1 0 -0.792600 -1.844741 -1.181137 19 1 0 -0.663609 -2.173501 0.532278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402856 0.000000 3 C 2.412658 1.392425 0.000000 4 C 2.793380 2.437948 1.420357 0.000000 5 C 2.429518 2.819534 2.437948 1.392425 0.000000 6 C 1.395462 2.429518 2.793380 2.412658 1.402856 7 H 1.089450 2.158790 3.398102 3.882806 3.415542 8 H 2.165217 1.088375 2.158805 3.428834 3.907897 9 H 3.414710 3.907897 3.428834 2.158805 1.088375 10 H 2.157344 3.415542 3.882806 3.398102 2.158790 11 C 4.280242 3.754992 2.457355 1.491294 2.554911 12 H 4.837379 4.390489 3.148897 2.162557 2.979373 13 H 4.827517 4.486960 3.287959 2.164608 2.823810 14 S 4.937663 3.946378 2.592603 2.592606 3.946385 15 O 6.034215 4.993235 3.665304 3.665296 4.993220 16 O 5.520104 4.580720 3.380317 3.380334 4.580758 17 C 3.817421 2.554912 1.491294 2.457355 3.754992 18 H 4.272363 2.979386 2.162554 3.148873 4.390453 19 H 4.157793 2.823802 2.164612 3.287977 4.486990 6 7 8 9 10 6 C 0.000000 7 H 2.157344 0.000000 8 H 3.414710 2.486753 0.000000 9 H 2.165217 4.312524 4.996251 0.000000 10 H 1.089450 2.484648 4.312524 2.486753 0.000000 11 C 3.817419 5.369255 4.615871 2.808538 4.707007 12 H 4.272367 5.911252 5.251572 3.024987 5.077237 13 H 4.157784 5.897467 5.395235 2.750058 4.905651 14 S 4.937667 5.959119 4.457522 4.457535 5.959125 15 O 6.034208 7.045203 5.407684 5.407659 7.045192 16 O 5.520122 6.490387 5.027822 5.027883 6.490418 17 C 4.280243 4.707008 2.808539 4.615872 5.369257 18 H 4.837352 5.077241 3.025026 5.251528 5.911218 19 H 4.827543 4.905653 2.750029 5.395271 5.897499 11 12 13 14 15 11 C 0.000000 12 H 1.109382 0.000000 13 H 1.108950 1.749432 0.000000 14 S 1.780838 2.431339 2.431541 0.000000 15 O 2.645643 2.718713 3.323152 1.446428 0.000000 16 O 2.639047 3.503131 2.747038 1.445697 2.490625 17 C 2.685690 3.337159 3.579331 1.780837 2.645651 18 H 3.337148 3.688388 4.355043 2.431340 2.718728 19 H 3.579338 4.355055 4.312437 2.431541 3.323154 16 17 18 19 16 O 0.000000 17 C 2.639037 0.000000 18 H 3.503128 1.109382 0.000000 19 H 2.747027 1.108950 1.749432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5200088 0.6825980 0.6065582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3426692106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000160 -0.000002 0.000391 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100474662732 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.96D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072415 -0.000002773 -0.000473798 2 6 0.000067119 0.000023733 -0.000073974 3 6 0.000056658 -0.000010710 0.000296355 4 6 0.000056351 0.000005984 0.000296668 5 6 0.000067849 -0.000019882 -0.000073686 6 6 0.000072037 0.000015537 -0.000473088 7 1 -0.000002822 0.000003990 -0.000067281 8 1 0.000005337 0.000002082 -0.000006627 9 1 0.000005403 -0.000001762 -0.000006553 10 1 -0.000002688 -0.000002582 -0.000067265 11 6 0.000050431 0.000032693 0.000580665 12 1 0.000009483 0.000026232 0.000086889 13 1 0.000010985 -0.000041216 0.000062338 14 16 -0.000179798 -0.000003877 0.000082400 15 8 0.000638675 0.000017136 -0.000627656 16 8 -0.000999195 -0.000013192 -0.000265274 17 6 0.000051723 -0.000043829 0.000580219 18 1 0.000010370 -0.000027821 0.000086407 19 1 0.000009665 0.000040256 0.000063261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999195 RMS 0.000240318 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 = 0.000000019 at pt 41 Maximum DWI gradient std dev = 0.017058141 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 16.97942 # 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 3.156902 -0.644597 -0.082859 2 6 0 1.961294 -1.375856 -0.143376 3 6 0 0.746641 -0.695902 -0.179925 4 6 0 0.723082 0.724063 -0.164366 5 6 0 1.914528 1.442968 -0.112513 6 6 0 3.133754 0.750619 -0.067590 7 1 0 4.108342 -1.173933 -0.044605 8 1 0 1.985162 -2.463922 -0.154090 9 1 0 1.902289 2.531201 -0.099399 10 1 0 4.067128 1.310258 -0.017424 11 6 0 -0.637252 1.334993 -0.166485 12 1 0 -0.852400 1.852059 -1.124208 13 1 0 -0.732752 2.132174 0.598594 14 16 0 -1.740844 -0.030328 0.131686 15 8 0 -2.787859 -0.036744 -0.866306 16 8 0 -2.108251 -0.051769 1.529800 17 6 0 -0.592681 -1.351423 -0.195957 18 1 0 -0.790896 -1.854201 -1.164877 19 1 0 -0.661420 -2.167929 0.551409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402811 0.000000 3 C 2.412760 1.392500 0.000000 4 C 2.793448 2.437883 1.420246 0.000000 5 C 2.429465 2.819381 2.437883 1.392500 0.000000 6 C 1.395492 2.429465 2.793448 2.412760 1.402811 7 H 1.089449 2.158782 3.398214 3.882875 3.415495 8 H 2.165176 1.088380 2.158818 3.428732 3.907749 9 H 3.414677 3.907749 3.428732 2.158818 1.088380 10 H 2.157371 3.415495 3.882875 3.398214 2.158782 11 C 4.280347 3.755220 2.457616 1.491224 2.554633 12 H 4.836548 4.392988 3.152889 2.162363 2.974352 13 H 4.827447 4.484939 3.285226 2.164333 2.826441 14 S 4.940776 3.948663 2.593776 2.593778 3.948668 15 O 6.026894 4.987013 3.660368 3.660362 4.987002 16 O 5.538407 4.594989 3.389466 3.389478 4.595017 17 C 3.817298 2.554634 1.491224 2.457616 3.755221 18 H 4.268373 2.974362 2.162361 3.152871 4.392961 19 H 4.159617 2.826435 2.164335 3.285239 4.484961 6 7 8 9 10 6 C 0.000000 7 H 2.157371 0.000000 8 H 3.414677 2.486754 0.000000 9 H 2.165176 4.312504 4.996109 0.000000 10 H 1.089449 2.484682 4.312504 2.486755 0.000000 11 C 3.817298 5.369379 4.616164 2.807967 4.706806 12 H 4.268376 5.910257 5.255528 3.016584 5.071516 13 H 4.159611 5.897477 5.392373 2.754970 4.908551 14 S 4.940779 5.962541 4.459504 4.459512 5.962545 15 O 6.026889 7.037469 5.401868 5.401849 7.037461 16 O 5.538420 6.510302 5.040833 5.040878 6.510324 17 C 4.280348 4.706807 2.807968 4.616164 5.369380 18 H 4.836528 5.071519 3.016613 5.255495 5.910232 19 H 4.827466 4.908552 2.754948 5.392399 5.897501 11 12 13 14 15 11 C 0.000000 12 H 1.109450 0.000000 13 H 1.109037 1.749522 0.000000 14 S 1.780709 2.431046 2.431186 0.000000 15 O 2.645094 2.716632 3.327702 1.446468 0.000000 16 O 2.639002 3.499354 2.743856 1.445742 2.490666 17 C 2.686948 3.345356 3.575805 1.780708 2.645100 18 H 3.345348 3.706993 4.359402 2.431047 2.716643 19 H 3.575810 4.359412 4.300953 2.431185 3.327703 16 17 18 19 16 O 0.000000 17 C 2.638994 0.000000 18 H 3.499353 1.109450 0.000000 19 H 2.743848 1.109037 1.749522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5207826 0.6819244 0.6059047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3037745722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000154 -0.000002 0.000395 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100594214090 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.93D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061582 -0.000003144 -0.000445969 2 6 0.000060050 0.000023150 -0.000070152 3 6 0.000053124 -0.000010897 0.000278411 4 6 0.000052815 0.000006473 0.000278697 5 6 0.000060773 -0.000019612 -0.000070054 6 6 0.000061227 0.000014944 -0.000445394 7 1 -0.000003931 0.000003905 -0.000063238 8 1 0.000004765 0.000002035 -0.000006268 9 1 0.000004830 -0.000001742 -0.000006222 10 1 -0.000003802 -0.000002628 -0.000063246 11 6 0.000046556 0.000030028 0.000549313 12 1 0.000009072 0.000023672 0.000083845 13 1 0.000010429 -0.000040516 0.000057635 14 16 -0.000164973 -0.000003586 0.000077765 15 8 0.000615950 0.000016345 -0.000582059 16 8 -0.000935207 -0.000012273 -0.000263823 17 6 0.000047743 -0.000040579 0.000548830 18 1 0.000009875 -0.000025202 0.000083394 19 1 0.000009125 0.000039626 0.000058533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935207 RMS 0.000226483 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 = 0.000000015 at pt 46 Maximum DWI gradient std dev = 0.018242941 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 17.21894 # 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 3.158445 -0.644480 -0.092567 2 6 0 1.962509 -1.375746 -0.144923 3 6 0 0.747505 -0.695902 -0.173858 4 6 0 0.723948 0.723958 -0.158298 5 6 0 1.915744 1.442932 -0.114051 6 6 0 3.135297 0.750765 -0.077291 7 1 0 4.110167 -1.173741 -0.060871 8 1 0 1.986335 -2.463816 -0.155739 9 1 0 1.903463 2.531170 -0.101030 10 1 0 4.068951 1.310482 -0.033675 11 6 0 -0.636041 1.335484 -0.154480 12 1 0 -0.851035 1.861181 -1.107603 13 1 0 -0.730377 2.126127 0.617615 14 16 0 -1.741834 -0.030350 0.132237 15 8 0 -2.778484 -0.036480 -0.876570 16 8 0 -2.123774 -0.051985 1.526496 17 6 0 -0.591450 -1.352138 -0.183960 18 1 0 -0.789226 -1.863642 -1.148466 19 1 0 -0.659237 -2.162222 0.570571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402767 0.000000 3 C 2.412858 1.392573 0.000000 4 C 2.793514 2.437820 1.420140 0.000000 5 C 2.429415 2.819235 2.437820 1.392573 0.000000 6 C 1.395521 2.429415 2.793514 2.412858 1.402767 7 H 1.089448 2.158775 3.398322 3.882941 3.415450 8 H 2.165137 1.088385 2.158831 3.428634 3.907609 9 H 3.414645 3.907609 3.428634 2.158831 1.088385 10 H 2.157398 3.415450 3.882941 3.398322 2.158775 11 C 4.280446 3.755439 2.457866 1.491157 2.554366 12 H 4.835759 4.395506 3.156878 2.162181 2.969367 13 H 4.827377 4.482880 3.282440 2.164066 2.829142 14 S 4.943727 3.950831 2.594892 2.594894 3.950835 15 O 6.019257 4.980557 3.655303 3.655299 4.980548 16 O 5.556461 4.609088 3.398541 3.398549 4.609108 17 C 3.817178 2.554366 1.491157 2.457865 3.755439 18 H 4.264433 2.969374 2.162180 3.156866 4.395487 19 H 4.161489 2.829138 2.164068 3.282450 4.482897 6 7 8 9 10 6 C 0.000000 7 H 2.157398 0.000000 8 H 3.414645 2.486756 0.000000 9 H 2.165137 4.312484 4.995973 0.000000 10 H 1.089448 2.484714 4.312484 2.486756 0.000000 11 C 3.817177 5.369494 4.616443 2.807419 4.706609 12 H 4.264435 5.909308 5.259498 3.008211 5.065852 13 H 4.161484 5.897486 5.389452 2.760004 4.911518 14 S 4.943728 5.965782 4.461383 4.461389 5.965785 15 O 6.019253 7.029384 5.395837 5.395823 7.029377 16 O 5.556471 6.529938 5.053696 5.053728 6.529954 17 C 4.280446 4.706610 2.807419 4.616443 5.369494 18 H 4.835744 5.065854 3.008232 5.259474 5.909290 19 H 4.827391 4.911519 2.759988 5.389471 5.897503 11 12 13 14 15 11 C 0.000000 12 H 1.109515 0.000000 13 H 1.109120 1.749609 0.000000 14 S 1.780587 2.430765 2.430850 0.000000 15 O 2.644572 2.714692 3.332296 1.446503 0.000000 16 O 2.638958 3.495504 2.740765 1.445788 2.490705 17 C 2.688153 3.353493 3.572135 1.780586 2.644576 18 H 3.353488 3.725560 4.363572 2.430766 2.714700 19 H 3.572140 4.363579 4.289197 2.430850 3.332297 16 17 18 19 16 O 0.000000 17 C 2.638953 0.000000 18 H 3.495503 1.109515 0.000000 19 H 2.740759 1.109120 1.749609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5215080 0.6812863 0.6052856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2669087878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000148 -0.000002 0.000400 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100706768709 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.91D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=4.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051545 -0.000003503 -0.000418696 2 6 0.000053423 0.000022599 -0.000066329 3 6 0.000049718 -0.000011073 0.000260914 4 6 0.000049409 0.000006940 0.000261177 5 6 0.000054134 -0.000019358 -0.000066379 6 6 0.000051206 0.000014374 -0.000418225 7 1 -0.000004953 0.000003825 -0.000059286 8 1 0.000004229 0.000001990 -0.000005912 9 1 0.000004293 -0.000001722 -0.000005889 10 1 -0.000004827 -0.000002671 -0.000059311 11 6 0.000042784 0.000027488 0.000518226 12 1 0.000008684 0.000021140 0.000080771 13 1 0.000009877 -0.000039760 0.000052976 14 16 -0.000151100 -0.000003312 0.000073200 15 8 0.000592386 0.000015537 -0.000537747 16 8 -0.000872675 -0.000011360 -0.000261424 17 6 0.000043873 -0.000037463 0.000517725 18 1 0.000009404 -0.000022612 0.000080356 19 1 0.000008590 0.000038941 0.000053851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872675 RMS 0.000212914 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 = 0.000000020 at pt 45 Maximum DWI gradient std dev = 0.019545788 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 17.45847 # 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 3.159861 -0.644364 -0.102263 2 6 0 1.963651 -1.375641 -0.146478 3 6 0 0.748351 -0.695903 -0.167808 4 6 0 0.724795 0.723855 -0.152247 5 6 0 1.916888 1.442899 -0.115599 6 6 0 3.136712 0.750909 -0.086980 7 1 0 4.111818 -1.173550 -0.077103 8 1 0 1.987437 -2.463715 -0.157394 9 1 0 1.904566 2.531142 -0.102672 10 1 0 4.070601 1.310702 -0.049896 11 6 0 -0.634839 1.335947 -0.142437 12 1 0 -0.849703 1.870277 -1.090848 13 1 0 -0.728005 2.119945 0.636660 14 16 0 -1.742768 -0.030371 0.132787 15 8 0 -2.768928 -0.036213 -0.886735 16 8 0 -2.139212 -0.052199 1.523036 17 6 0 -0.590229 -1.352825 -0.171925 18 1 0 -0.787589 -1.873060 -1.131906 19 1 0 -0.657061 -2.156380 0.589756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402725 0.000000 3 C 2.412951 1.392642 0.000000 4 C 2.793576 2.437761 1.420039 0.000000 5 C 2.429367 2.819096 2.437761 1.392642 0.000000 6 C 1.395549 2.429367 2.793576 2.412951 1.402725 7 H 1.089446 2.158767 3.398424 3.883003 3.415407 8 H 2.165100 1.088389 2.158843 3.428541 3.907475 9 H 3.414616 3.907475 3.428541 2.158843 1.088389 10 H 2.157423 3.415407 3.883003 3.398423 2.158767 11 C 4.280537 3.755646 2.458104 1.491093 2.554109 12 H 4.835010 4.398042 3.160864 2.162013 2.964420 13 H 4.827309 4.480785 3.279603 2.163809 2.831915 14 S 4.946514 3.952882 2.595951 2.595952 3.952885 15 O 6.011305 4.973867 3.650110 3.650106 4.973861 16 O 5.574265 4.623014 3.407540 3.407546 4.623028 17 C 3.817060 2.554109 1.491093 2.458104 3.755646 18 H 4.260542 2.964425 2.162012 3.160855 4.398029 19 H 4.163409 2.831912 2.163811 3.279610 4.480797 6 7 8 9 10 6 C 0.000000 7 H 2.157423 0.000000 8 H 3.414616 2.486758 0.000000 9 H 2.165100 4.312465 4.995844 0.000000 10 H 1.089446 2.484744 4.312465 2.486758 0.000000 11 C 3.817059 5.369600 4.616708 2.806894 4.706418 12 H 4.260544 5.908405 5.263477 2.999872 5.060246 13 H 4.163406 5.897495 5.386473 2.765162 4.914555 14 S 4.946515 5.968843 4.463160 4.463164 5.968845 15 O 6.011302 7.020948 5.389594 5.389583 7.020943 16 O 5.574272 6.549294 5.066408 5.066430 6.549305 17 C 4.280537 4.706419 2.806894 4.616708 5.369600 18 H 4.834999 5.060248 2.999886 5.263460 5.908392 19 H 4.827319 4.914556 2.765151 5.386487 5.897508 11 12 13 14 15 11 C 0.000000 12 H 1.109576 0.000000 13 H 1.109200 1.749693 0.000000 14 S 1.780471 2.430496 2.430533 0.000000 15 O 2.644075 2.712893 3.336932 1.446535 0.000000 16 O 2.638918 3.491581 2.737769 1.445834 2.490741 17 C 2.689303 3.361567 3.568322 1.780471 2.644078 18 H 3.361563 3.744077 4.367547 2.430497 2.712899 19 H 3.568325 4.367551 4.277170 2.430533 3.336932 16 17 18 19 16 O 0.000000 17 C 2.638914 0.000000 18 H 3.491580 1.109576 0.000000 19 H 2.737765 1.109200 1.749694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5221863 0.6806838 0.6047010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2320700279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000142 -0.000002 0.000404 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100812447792 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.88D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=4.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042280 -0.000003839 -0.000391950 2 6 0.000047214 0.000022075 -0.000062495 3 6 0.000046457 -0.000011250 0.000243812 4 6 0.000046136 0.000007397 0.000244106 5 6 0.000047914 -0.000019121 -0.000062667 6 6 0.000041962 0.000013817 -0.000391557 7 1 -0.000005889 0.000003747 -0.000055423 8 1 0.000003728 0.000001949 -0.000005561 9 1 0.000003793 -0.000001703 -0.000005556 10 1 -0.000005766 -0.000002712 -0.000055463 11 6 0.000039108 0.000025073 0.000487397 12 1 0.000008318 0.000018639 0.000077668 13 1 0.000009328 -0.000038948 0.000048364 14 16 -0.000138170 -0.000003053 0.000068712 15 8 0.000568024 0.000014712 -0.000494675 16 8 -0.000811560 -0.000010456 -0.000258119 17 6 0.000040104 -0.000034475 0.000486902 18 1 0.000008957 -0.000020053 0.000077291 19 1 0.000008062 0.000038200 0.000049215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811560 RMS 0.000199599 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.020995347 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 17.69799 # 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 3.161149 -0.644250 -0.111946 2 6 0 1.964722 -1.375540 -0.148041 3 6 0 0.749178 -0.695908 -0.161775 4 6 0 0.725623 0.723754 -0.146214 5 6 0 1.917960 1.442868 -0.117157 6 6 0 3.137999 0.751050 -0.096659 7 1 0 4.113295 -1.173363 -0.093303 8 1 0 1.988468 -2.463619 -0.159054 9 1 0 1.905598 2.531116 -0.104322 10 1 0 4.072078 1.310919 -0.066087 11 6 0 -0.633648 1.336380 -0.130357 12 1 0 -0.848402 1.879343 -1.073945 13 1 0 -0.725635 2.113627 0.655722 14 16 0 -1.743644 -0.030392 0.133334 15 8 0 -2.759193 -0.035943 -0.896798 16 8 0 -2.154561 -0.052412 1.519420 17 6 0 -0.589019 -1.353484 -0.159854 18 1 0 -0.785984 -1.882450 -1.115199 19 1 0 -0.654893 -2.150403 0.608960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402685 0.000000 3 C 2.413039 1.392708 0.000000 4 C 2.793634 2.437705 1.419942 0.000000 5 C 2.429322 2.818965 2.437705 1.392708 0.000000 6 C 1.395575 2.429322 2.793634 2.413039 1.402685 7 H 1.089445 2.158759 3.398520 3.883062 3.415366 8 H 2.165064 1.088394 2.158854 3.428453 3.907348 9 H 3.414588 3.907348 3.428453 2.158854 1.088394 10 H 2.157447 3.415366 3.883062 3.398520 2.158759 11 C 4.280621 3.755842 2.458330 1.491033 2.553863 12 H 4.834300 4.400594 3.164843 2.161857 2.959513 13 H 4.827244 4.478654 3.276715 2.163562 2.834759 14 S 4.949139 3.954816 2.596952 2.596953 3.954818 15 O 6.003039 4.966944 3.644788 3.644786 4.966939 16 O 5.591815 4.636764 3.416460 3.416465 4.636774 17 C 3.816944 2.553863 1.491033 2.458330 3.755842 18 H 4.256702 2.959516 2.161856 3.164836 4.400584 19 H 4.165379 2.834757 2.163563 3.276720 4.478662 6 7 8 9 10 6 C 0.000000 7 H 2.157447 0.000000 8 H 3.414588 2.486760 0.000000 9 H 2.165064 4.312448 4.995722 0.000000 10 H 1.089445 2.484772 4.312448 2.486760 0.000000 11 C 3.816944 5.369697 4.616959 2.806393 4.706233 12 H 4.256704 5.907547 5.267464 2.991571 5.054701 13 H 4.165376 5.897507 5.383438 2.770443 4.917662 14 S 4.949140 5.971724 4.464835 4.464837 5.971725 15 O 6.003037 7.012163 5.383138 5.383130 7.012159 16 O 5.591820 6.568366 5.078965 5.078981 6.568373 17 C 4.280621 4.706233 2.806393 4.616959 5.369698 18 H 4.834293 5.054702 2.991581 5.267452 5.907538 19 H 4.827251 4.917662 2.770435 5.383448 5.897516 11 12 13 14 15 11 C 0.000000 12 H 1.109633 0.000000 13 H 1.109277 1.749774 0.000000 14 S 1.780363 2.430240 2.430236 0.000000 15 O 2.643605 2.711240 3.341606 1.446563 0.000000 16 O 2.638880 3.487588 2.734872 1.445881 2.490775 17 C 2.690396 3.369571 3.564364 1.780363 2.643607 18 H 3.369568 3.762537 4.371320 2.430241 2.711244 19 H 3.564366 4.371323 4.264874 2.430236 3.341606 16 17 18 19 16 O 0.000000 17 C 2.638877 0.000000 18 H 3.487587 1.109633 0.000000 19 H 2.734869 1.109277 1.749774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5228187 0.6801168 0.6041507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1992583168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000136 -0.000002 0.000408 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100911366976 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.85D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.90D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033760 -0.000004179 -0.000365716 2 6 0.000041449 0.000021578 -0.000058679 3 6 0.000043310 -0.000011395 0.000227134 4 6 0.000042992 0.000007815 0.000227418 5 6 0.000042136 -0.000018894 -0.000058920 6 6 0.000033446 0.000013301 -0.000365393 7 1 -0.000006743 0.000003674 -0.000051632 8 1 0.000003263 0.000001908 -0.000005208 9 1 0.000003324 -0.000001687 -0.000005219 10 1 -0.000006624 -0.000002752 -0.000051682 11 6 0.000035539 0.000022795 0.000456829 12 1 0.000007974 0.000016169 0.000074534 13 1 0.000008781 -0.000038078 0.000043799 14 16 -0.000126129 -0.000002802 0.000064284 15 8 0.000542849 0.000013877 -0.000452848 16 8 -0.000751843 -0.000009569 -0.000253873 17 6 0.000036448 -0.000031643 0.000456341 18 1 0.000008527 -0.000017525 0.000074198 19 1 0.000007539 0.000037406 0.000044632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751843 RMS 0.000186530 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.022611662 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 17.93751 # 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 3.162309 -0.644137 -0.121616 2 6 0 1.965720 -1.375445 -0.149611 3 6 0 0.749984 -0.695915 -0.155757 4 6 0 0.726431 0.723656 -0.140196 5 6 0 1.918960 1.442840 -0.118724 6 6 0 3.139158 0.751188 -0.106325 7 1 0 4.114600 -1.173177 -0.109471 8 1 0 1.989428 -2.463527 -0.160719 9 1 0 1.906560 2.531092 -0.105980 10 1 0 4.073381 1.311131 -0.082248 11 6 0 -0.632466 1.336784 -0.118243 12 1 0 -0.847133 1.888372 -1.056897 13 1 0 -0.723271 2.107174 0.674797 14 16 0 -1.744464 -0.030411 0.133880 15 8 0 -2.749281 -0.035671 -0.906758 16 8 0 -2.169819 -0.052621 1.515649 17 6 0 -0.587820 -1.354114 -0.147749 18 1 0 -0.784411 -1.891808 -1.098349 19 1 0 -0.652735 -2.144293 0.628177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402647 0.000000 3 C 2.413121 1.392771 0.000000 4 C 2.793689 2.437652 1.419851 0.000000 5 C 2.429279 2.818841 2.437652 1.392771 0.000000 6 C 1.395601 2.429279 2.793689 2.413121 1.402647 7 H 1.089444 2.158752 3.398611 3.883118 3.415328 8 H 2.165031 1.088398 2.158865 3.428370 3.907228 9 H 3.414562 3.907228 3.428370 2.158865 1.088398 10 H 2.157470 3.415328 3.883118 3.398611 2.158752 11 C 4.280698 3.756027 2.458545 1.490977 2.553629 12 H 4.833630 4.403159 3.168813 2.161715 2.954647 13 H 4.827185 4.476489 3.273776 2.163325 2.837675 14 S 4.951601 3.956633 2.597895 2.597895 3.956634 15 O 5.994462 4.959788 3.639338 3.639337 4.959785 16 O 5.609110 4.650337 3.425300 3.425303 4.650343 17 C 3.816833 2.553629 1.490977 2.458545 3.756027 18 H 4.252915 2.954649 2.161714 3.168809 4.403153 19 H 4.167400 2.837673 2.163325 3.273779 4.476494 6 7 8 9 10 6 C 0.000000 7 H 2.157470 0.000000 8 H 3.414562 2.486762 0.000000 9 H 2.165031 4.312431 4.995607 0.000000 10 H 1.089444 2.484799 4.312431 2.486762 0.000000 11 C 3.816833 5.369788 4.617196 2.805918 4.706055 12 H 4.252916 5.906733 5.271456 2.983313 5.049219 13 H 4.167398 5.897522 5.380347 2.775847 4.920841 14 S 4.951602 5.974426 4.466407 4.466409 5.974427 15 O 5.994460 7.003031 5.376470 5.376465 7.003029 16 O 5.609113 6.587153 5.091367 5.091377 6.587158 17 C 4.280698 4.706055 2.805918 4.617196 5.369788 18 H 4.833625 5.049219 2.983320 5.271448 5.906727 19 H 4.827190 4.920841 2.775841 5.380354 5.897528 11 12 13 14 15 11 C 0.000000 12 H 1.109686 0.000000 13 H 1.109350 1.749852 0.000000 14 S 1.780261 2.429997 2.429959 0.000000 15 O 2.643160 2.709733 3.346314 1.446586 0.000000 16 O 2.638846 3.483526 2.732078 1.445927 2.490807 17 C 2.691431 3.377501 3.560259 1.780261 2.643161 18 H 3.377499 3.780928 4.374887 2.429997 2.709736 19 H 3.560261 4.374890 4.252308 2.429959 3.346314 16 17 18 19 16 O 0.000000 17 C 2.638844 0.000000 18 H 3.483525 1.109686 0.000000 19 H 2.732076 1.109350 1.749852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5234063 0.6795850 0.6036346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1684723990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000130 -0.000002 0.000412 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101003636101 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.90D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025945 -0.000004526 -0.000339968 2 6 0.000036122 0.000021110 -0.000054859 3 6 0.000040289 -0.000011507 0.000210838 4 6 0.000039958 0.000008196 0.000211106 5 6 0.000036792 -0.000018692 -0.000055166 6 6 0.000025651 0.000012826 -0.000339677 7 1 -0.000007517 0.000003602 -0.000047918 8 1 0.000002832 0.000001871 -0.000004858 9 1 0.000002893 -0.000001670 -0.000004877 10 1 -0.000007403 -0.000002791 -0.000047983 11 6 0.000032063 0.000020661 0.000426513 12 1 0.000007649 0.000013735 0.000071368 13 1 0.000008237 -0.000037151 0.000039285 14 16 -0.000114921 -0.000002571 0.000059955 15 8 0.000516856 0.000013032 -0.000412260 16 8 -0.000693486 -0.000008698 -0.000248710 17 6 0.000032895 -0.000028943 0.000426040 18 1 0.000008122 -0.000015034 0.000071078 19 1 0.000007022 0.000036552 0.000040093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693486 RMS 0.000173692 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 = 0.000000022 at pt 13 Maximum DWI gradient std dev = 0.024426815 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 18.17703 # 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 3.163341 -0.644026 -0.131273 2 6 0 1.966645 -1.375354 -0.151187 3 6 0 0.750771 -0.695925 -0.149755 4 6 0 0.727219 0.723560 -0.134194 5 6 0 1.919887 1.442814 -0.120298 6 6 0 3.140190 0.751323 -0.115981 7 1 0 4.115732 -1.172994 -0.125609 8 1 0 1.990316 -2.463440 -0.162388 9 1 0 1.907449 2.531071 -0.107645 10 1 0 4.074513 1.311339 -0.098382 11 6 0 -0.631295 1.337158 -0.106096 12 1 0 -0.845894 1.897362 -1.039708 13 1 0 -0.720913 2.100588 0.693876 14 16 0 -1.745228 -0.030430 0.134423 15 8 0 -2.739193 -0.035397 -0.916613 16 8 0 -2.184984 -0.052828 1.511722 17 6 0 -0.586633 -1.354715 -0.135611 18 1 0 -0.782869 -1.901128 -1.081358 19 1 0 -0.650589 -2.138051 0.647401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402611 0.000000 3 C 2.413199 1.392830 0.000000 4 C 2.793741 2.437602 1.419766 0.000000 5 C 2.429239 2.818725 2.437602 1.392830 0.000000 6 C 1.395625 2.429239 2.793741 2.413199 1.402611 7 H 1.089444 2.158745 3.398697 3.883170 3.415291 8 H 2.164999 1.088402 2.158876 3.428291 3.907116 9 H 3.414537 3.907116 3.428291 2.158876 1.088402 10 H 2.157491 3.415291 3.883170 3.398697 2.158745 11 C 4.280769 3.756201 2.458747 1.490923 2.553408 12 H 4.832998 4.405736 3.172773 2.161585 2.949826 13 H 4.827132 4.474289 3.270787 2.163097 2.840663 14 S 4.953902 3.958332 2.598778 2.598779 3.958333 15 O 5.985574 4.952401 3.633761 3.633760 4.952399 16 O 5.626147 4.663729 3.434055 3.434057 4.663733 17 C 3.816726 2.553408 1.490923 2.458747 3.756201 18 H 4.249180 2.949827 2.161585 3.172770 4.405732 19 H 4.169473 2.840662 2.163098 3.270789 4.474293 6 7 8 9 10 6 C 0.000000 7 H 2.157491 0.000000 8 H 3.414537 2.486764 0.000000 9 H 2.164999 4.312416 4.995499 0.000000 10 H 1.089444 2.484824 4.312416 2.486764 0.000000 11 C 3.816726 5.369870 4.617419 2.805469 4.705885 12 H 4.249181 5.905962 5.275450 2.975101 5.043800 13 H 4.169472 5.897544 5.377202 2.781374 4.924093 14 S 4.953902 5.976949 4.467877 4.467878 5.976949 15 O 5.985573 6.993555 5.369591 5.369588 6.993553 16 O 5.626149 6.605653 5.103609 5.103616 6.605656 17 C 4.280769 4.705885 2.805469 4.617419 5.369870 18 H 4.832994 5.043800 2.975106 5.275445 5.905958 19 H 4.827135 4.924093 2.781370 5.377207 5.897548 11 12 13 14 15 11 C 0.000000 12 H 1.109735 0.000000 13 H 1.109420 1.749925 0.000000 14 S 1.780166 2.429767 2.429701 0.000000 15 O 2.642740 2.708374 3.351054 1.446606 0.000000 16 O 2.638816 3.479397 2.729391 1.445974 2.490836 17 C 2.692405 3.385352 3.556008 1.780166 2.642741 18 H 3.385351 3.799241 4.378244 2.429767 2.708376 19 H 3.556009 4.378246 4.239476 2.429701 3.351054 16 17 18 19 16 O 0.000000 17 C 2.638815 0.000000 18 H 3.479397 1.109735 0.000000 19 H 2.729390 1.109420 1.749925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5239502 0.6790886 0.6031527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1397096927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000124 -0.000003 0.000416 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101089359030 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.90D-07 Max=4.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018851 -0.000004853 -0.000314677 2 6 0.000031179 0.000020670 -0.000051043 3 6 0.000037407 -0.000011619 0.000194901 4 6 0.000037068 0.000008568 0.000195148 5 6 0.000031842 -0.000018501 -0.000051387 6 6 0.000018553 0.000012368 -0.000314415 7 1 -0.000008214 0.000003537 -0.000044275 8 1 0.000002434 0.000001836 -0.000004515 9 1 0.000002494 -0.000001655 -0.000004542 10 1 -0.000008104 -0.000002831 -0.000044339 11 6 0.000028680 0.000018651 0.000396437 12 1 0.000007341 0.000011338 0.000068174 13 1 0.000007700 -0.000036168 0.000034821 14 16 -0.000104589 -0.000002347 0.000055668 15 8 0.000490130 0.000012177 -0.000372803 16 8 -0.000636451 -0.000007849 -0.000242672 17 6 0.000029431 -0.000026388 0.000395985 18 1 0.000007734 -0.000012579 0.000067927 19 1 0.000006513 0.000035645 0.000035608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636451 RMS 0.000161076 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 = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.026493989 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 18.41656 # 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 3.164246 -0.643917 -0.140919 2 6 0 1.967497 -1.375268 -0.152769 3 6 0 0.751537 -0.695938 -0.143766 4 6 0 0.727986 0.723467 -0.128206 5 6 0 1.920741 1.442791 -0.121879 6 6 0 3.141095 0.751455 -0.125624 7 1 0 4.116692 -1.172813 -0.141718 8 1 0 1.991133 -2.463358 -0.164061 9 1 0 1.908268 2.531052 -0.109314 10 1 0 4.075473 1.311543 -0.114487 11 6 0 -0.630134 1.337500 -0.093920 12 1 0 -0.844683 1.906305 -1.022381 13 1 0 -0.718562 2.093868 0.712955 14 16 0 -1.745935 -0.030448 0.134964 15 8 0 -2.728930 -0.035120 -0.926362 16 8 0 -2.200053 -0.053033 1.507640 17 6 0 -0.585457 -1.355285 -0.123443 18 1 0 -0.781356 -1.910406 -1.064228 19 1 0 -0.648455 -2.131676 0.666626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402577 0.000000 3 C 2.413272 1.392886 0.000000 4 C 2.793790 2.437556 1.419686 0.000000 5 C 2.429201 2.818617 2.437556 1.392886 0.000000 6 C 1.395647 2.429201 2.793790 2.413272 1.402577 7 H 1.089443 2.158738 3.398777 3.883219 3.415257 8 H 2.164970 1.088405 2.158885 3.428218 3.907011 9 H 3.414515 3.907011 3.428218 2.158885 1.088405 10 H 2.157511 3.415257 3.883219 3.398777 2.158738 11 C 4.280834 3.756363 2.458936 1.490873 2.553201 12 H 4.832403 4.408323 3.176721 2.161469 2.945050 13 H 4.827087 4.472058 3.267748 2.162881 2.843725 14 S 4.956040 3.959913 2.599602 2.599602 3.959913 15 O 5.976377 4.944783 3.628056 3.628055 4.944781 16 O 5.642924 4.676937 3.442724 3.442726 4.676940 17 C 3.816624 2.553201 1.490873 2.458936 3.756363 18 H 4.245500 2.945051 2.161468 3.176718 4.408320 19 H 4.171600 2.843724 2.162881 3.267750 4.472060 6 7 8 9 10 6 C 0.000000 7 H 2.157511 0.000000 8 H 3.414515 2.486766 0.000000 9 H 2.164970 4.312401 4.995398 0.000000 10 H 1.089443 2.484847 4.312401 2.486766 0.000000 11 C 3.816624 5.369946 4.617627 2.805047 4.705724 12 H 4.245501 5.905233 5.279444 2.966941 5.038447 13 H 4.171599 5.897572 5.374004 2.787022 4.927420 14 S 4.956040 5.979293 4.469244 4.469245 5.979293 15 O 5.976376 6.983735 5.362503 5.362501 6.983734 16 O 5.642926 6.623863 5.115691 5.115695 6.623865 17 C 4.280834 4.705724 2.805047 4.617627 5.369946 18 H 4.832401 5.038447 2.966944 5.279440 5.905231 19 H 4.827089 4.927420 2.787020 5.374007 5.897575 11 12 13 14 15 11 C 0.000000 12 H 1.109781 0.000000 13 H 1.109486 1.749994 0.000000 14 S 1.780078 2.429550 2.429462 0.000000 15 O 2.642346 2.707165 3.355821 1.446622 0.000000 16 O 2.638791 3.475204 2.726816 1.446020 2.490864 17 C 2.693317 3.393120 3.551611 1.780078 2.642346 18 H 3.393119 3.817466 4.381385 2.429550 2.707166 19 H 3.551611 4.381386 4.226380 2.429462 3.355821 16 17 18 19 16 O 0.000000 17 C 2.638790 0.000000 18 H 3.475204 1.109781 0.000000 19 H 2.726815 1.109486 1.749994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5244514 0.6786273 0.6027049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1129686478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000117 -0.000003 0.000419 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101168633534 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.90D-07 Max=4.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012449 -0.000005134 -0.000289806 2 6 0.000026604 0.000020257 -0.000047239 3 6 0.000034671 -0.000011743 0.000179266 4 6 0.000034318 0.000008945 0.000179561 5 6 0.000027254 -0.000018326 -0.000047620 6 6 0.000012166 0.000011895 -0.000289573 7 1 -0.000008837 0.000003470 -0.000040694 8 1 0.000002070 0.000001804 -0.000004169 9 1 0.000002127 -0.000001640 -0.000004201 10 1 -0.000008730 -0.000002867 -0.000040766 11 6 0.000025385 0.000016785 0.000366588 12 1 0.000007052 0.000008978 0.000064946 13 1 0.000007165 -0.000035130 0.000030408 14 16 -0.000095123 -0.000002140 0.000051456 15 8 0.000462669 0.000011314 -0.000334465 16 8 -0.000580681 -0.000007018 -0.000235785 17 6 0.000026065 -0.000023967 0.000366173 18 1 0.000007363 -0.000010162 0.000064748 19 1 0.000006012 0.000034682 0.000031173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580681 RMS 0.000148672 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 = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.028865657 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 18.65608 # 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 3.165024 -0.643809 -0.150552 2 6 0 1.968276 -1.375187 -0.154356 3 6 0 0.752282 -0.695954 -0.137789 4 6 0 0.728733 0.723377 -0.122230 5 6 0 1.921522 1.442771 -0.123465 6 6 0 3.141872 0.751584 -0.135256 7 1 0 4.117481 -1.172634 -0.157798 8 1 0 1.991879 -2.463280 -0.165737 9 1 0 1.909015 2.531036 -0.110989 10 1 0 4.076262 1.311743 -0.130566 11 6 0 -0.628984 1.337809 -0.081714 12 1 0 -0.843500 1.915199 -1.004920 13 1 0 -0.716221 2.087018 0.732028 14 16 0 -1.746585 -0.030464 0.135501 15 8 0 -2.718495 -0.034842 -0.936003 16 8 0 -2.215024 -0.053234 1.503403 17 6 0 -0.584293 -1.355824 -0.111246 18 1 0 -0.779873 -1.919637 -1.046964 19 1 0 -0.646335 -2.125170 0.685846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402545 0.000000 3 C 2.413339 1.392938 0.000000 4 C 2.793835 2.437513 1.419611 0.000000 5 C 2.429166 2.818516 2.437513 1.392938 0.000000 6 C 1.395669 2.429166 2.793835 2.413339 1.402545 7 H 1.089442 2.158731 3.398852 3.883264 3.415225 8 H 2.164943 1.088408 2.158894 3.428150 3.906914 9 H 3.414494 3.906914 3.428150 2.158894 1.088408 10 H 2.157530 3.415225 3.883264 3.398851 2.158731 11 C 4.280894 3.756513 2.459112 1.490827 2.553007 12 H 4.831846 4.410917 3.180653 2.161365 2.940323 13 H 4.827051 4.469795 3.264661 2.162675 2.846859 14 S 4.958016 3.961375 2.600366 2.600366 3.961376 15 O 5.966872 4.936935 3.622224 3.622223 4.936934 16 O 5.659440 4.689960 3.451305 3.451306 4.689962 17 C 3.816528 2.553007 1.490827 2.459112 3.756513 18 H 4.241875 2.940323 2.161365 3.180652 4.410915 19 H 4.173781 2.846859 2.162675 3.264662 4.469796 6 7 8 9 10 6 C 0.000000 7 H 2.157530 0.000000 8 H 3.414494 2.486769 0.000000 9 H 2.164943 4.312388 4.995304 0.000000 10 H 1.089442 2.484868 4.312388 2.486769 0.000000 11 C 3.816528 5.370014 4.617820 2.804654 4.705572 12 H 4.241875 5.904546 5.283435 2.958835 5.033161 13 H 4.173781 5.897609 5.370754 2.792793 4.930822 14 S 4.958016 5.981459 4.470509 4.470509 5.981459 15 O 5.966872 6.973575 5.355207 5.355205 6.973574 16 O 5.659441 6.641782 5.127609 5.127612 6.641783 17 C 4.280894 4.705572 2.804654 4.617820 5.370014 18 H 4.831844 5.033161 2.958837 5.283432 5.904544 19 H 4.827052 4.930822 2.792791 5.370756 5.897611 11 12 13 14 15 11 C 0.000000 12 H 1.109822 0.000000 13 H 1.109549 1.750060 0.000000 14 S 1.779996 2.429348 2.429243 0.000000 15 O 2.641975 2.706107 3.360612 1.446634 0.000000 16 O 2.638772 3.470949 2.724354 1.446066 2.490889 17 C 2.694166 3.400799 3.547066 1.779996 2.641976 18 H 3.400798 3.835594 4.384306 2.429348 2.706107 19 H 3.547066 4.384307 4.213021 2.429243 3.360612 16 17 18 19 16 O 0.000000 17 C 2.638772 0.000000 18 H 3.470949 1.109822 0.000000 19 H 2.724354 1.109549 1.750060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5249109 0.6782011 0.6022912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882505766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000111 -0.000003 0.000422 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101241551138 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.90D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006724 -0.000005398 -0.000265328 2 6 0.000022408 0.000019873 -0.000043436 3 6 0.000032069 -0.000011862 0.000163989 4 6 0.000031714 0.000009323 0.000164215 5 6 0.000023045 -0.000018167 -0.000043822 6 6 0.000006443 0.000011434 -0.000265120 7 1 -0.000009388 0.000003409 -0.000037192 8 1 0.000001734 0.000001773 -0.000003833 9 1 0.000001791 -0.000001629 -0.000003865 10 1 -0.000009283 -0.000002902 -0.000037255 11 6 0.000022186 0.000015074 0.000336966 12 1 0.000006776 0.000006658 0.000061686 13 1 0.000006636 -0.000034034 0.000026048 14 16 -0.000086411 -0.000001953 0.000047307 15 8 0.000434410 0.000010450 -0.000297287 16 8 -0.000526177 -0.000006214 -0.000227969 17 6 0.000022798 -0.000021715 0.000336574 18 1 0.000007010 -0.000007781 0.000061535 19 1 0.000005516 0.000033662 0.000026789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526177 RMS 0.000136465 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.031600537 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 18.89560 # 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 3.165675 -0.643703 -0.160173 2 6 0 1.968982 -1.375112 -0.155947 3 6 0 0.753006 -0.695973 -0.131825 4 6 0 0.729458 0.723289 -0.116266 5 6 0 1.922229 1.442754 -0.125056 6 6 0 3.142523 0.751710 -0.144876 7 1 0 4.118100 -1.172458 -0.173852 8 1 0 1.992552 -2.463208 -0.167416 9 1 0 1.909690 2.531023 -0.112668 10 1 0 4.076880 1.311939 -0.146618 11 6 0 -0.627845 1.338087 -0.069483 12 1 0 -0.842344 1.924038 -0.987327 13 1 0 -0.713890 2.080037 0.751087 14 16 0 -1.747179 -0.030480 0.136036 15 8 0 -2.707888 -0.034562 -0.945535 16 8 0 -2.229893 -0.053432 1.499011 17 6 0 -0.583141 -1.356331 -0.099023 18 1 0 -0.778419 -1.928816 -1.029569 19 1 0 -0.644230 -2.118535 0.705055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402516 0.000000 3 C 2.413401 1.392986 0.000000 4 C 2.793876 2.437474 1.419542 0.000000 5 C 2.429134 2.818423 2.437474 1.392986 0.000000 6 C 1.395689 2.429134 2.793876 2.413401 1.402516 7 H 1.089441 2.158725 3.398920 3.883305 3.415195 8 H 2.164917 1.088411 2.158903 3.428087 3.906824 9 H 3.414474 3.906824 3.428087 2.158903 1.088411 10 H 2.157548 3.415195 3.883305 3.398920 2.158725 11 C 4.280947 3.756652 2.459275 1.490785 2.552827 12 H 4.831324 4.413518 3.184569 2.161275 2.935645 13 H 4.827026 4.467501 3.261525 2.162480 2.850067 14 S 4.959831 3.962720 2.601069 2.601069 3.962720 15 O 5.957062 4.928857 3.616265 3.616265 4.928857 16 O 5.675691 4.702795 3.459794 3.459795 4.702796 17 C 3.816438 2.552827 1.490785 2.459275 3.756652 18 H 4.238306 2.935646 2.161275 3.184568 4.413516 19 H 4.176018 2.850067 2.162481 3.261526 4.467502 6 7 8 9 10 6 C 0.000000 7 H 2.157548 0.000000 8 H 3.414474 2.486771 0.000000 9 H 2.164917 4.312376 4.995218 0.000000 10 H 1.089441 2.484888 4.312376 2.486771 0.000000 11 C 3.816438 5.370076 4.617999 2.804291 4.705430 12 H 4.238306 5.903900 5.287420 2.950788 5.027944 13 H 4.176018 5.897657 5.367453 2.798684 4.934301 14 S 4.959831 5.983448 4.471671 4.471671 5.983448 15 O 5.957061 6.963074 5.347703 5.347702 6.963074 16 O 5.675692 6.659407 5.139362 5.139364 6.659408 17 C 4.280947 4.705430 2.804291 4.617999 5.370076 18 H 4.831323 5.027944 2.950790 5.287419 5.903898 19 H 4.827027 4.934301 2.798683 5.367454 5.897658 11 12 13 14 15 11 C 0.000000 12 H 1.109859 0.000000 13 H 1.109608 1.750120 0.000000 14 S 1.779922 2.429159 2.429044 0.000000 15 O 2.641629 2.705201 3.365424 1.446642 0.000000 16 O 2.638761 3.466635 2.722012 1.446112 2.490912 17 C 2.694951 3.408385 3.542374 1.779922 2.641629 18 H 3.408385 3.853615 4.387004 2.429159 2.705201 19 H 3.542374 4.387004 4.199402 2.429044 3.365424 16 17 18 19 16 O 0.000000 17 C 2.638760 0.000000 18 H 3.466635 1.109859 0.000000 19 H 2.722011 1.109608 1.750120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5253296 0.6778099 0.6019114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0655513152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000105 -0.000003 0.000425 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101308196926 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.90D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001644 -0.000005661 -0.000241224 2 6 0.000018597 0.000019519 -0.000039644 3 6 0.000029598 -0.000011959 0.000148965 4 6 0.000029227 0.000009666 0.000149187 5 6 0.000019225 -0.000018023 -0.000040036 6 6 0.000001369 0.000010999 -0.000241037 7 1 -0.000009870 0.000003350 -0.000033742 8 1 0.000001432 0.000001745 -0.000003493 9 1 0.000001487 -0.000001617 -0.000003526 10 1 -0.000009768 -0.000002935 -0.000033804 11 6 0.000019068 0.000013507 0.000307544 12 1 0.000006515 0.000004380 0.000058391 13 1 0.000006112 -0.000032883 0.000021740 14 16 -0.000078503 -0.000001775 0.000043244 15 8 0.000405421 0.000009580 -0.000261171 16 8 -0.000472871 -0.000005434 -0.000219324 17 6 0.000019620 -0.000019603 0.000307185 18 1 0.000006672 -0.000005443 0.000058288 19 1 0.000005027 0.000032586 0.000022458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472871 RMS 0.000124451 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.034809955 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 19.13513 # 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 3.166199 -0.643598 -0.169782 2 6 0 1.969614 -1.375041 -0.157541 3 6 0 0.753709 -0.695995 -0.125871 4 6 0 0.730163 0.723204 -0.110312 5 6 0 1.922863 1.442739 -0.126651 6 6 0 3.143047 0.751833 -0.154485 7 1 0 4.118548 -1.172283 -0.189880 8 1 0 1.993154 -2.463140 -0.169097 9 1 0 1.910293 2.531011 -0.114349 10 1 0 4.077327 1.312131 -0.162646 11 6 0 -0.626717 1.338330 -0.057228 12 1 0 -0.841214 1.932817 -0.969608 13 1 0 -0.711572 2.072928 0.770127 14 16 0 -1.747717 -0.030495 0.136569 15 8 0 -2.697111 -0.034280 -0.954955 16 8 0 -2.244660 -0.053627 1.494465 17 6 0 -0.582001 -1.356806 -0.086776 18 1 0 -0.776992 -1.937939 -1.012045 19 1 0 -0.642141 -2.111772 0.724248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402489 0.000000 3 C 2.413458 1.393030 0.000000 4 C 2.793914 2.437438 1.419479 0.000000 5 C 2.429104 2.818338 2.437438 1.393030 0.000000 6 C 1.395707 2.429104 2.793914 2.413458 1.402489 7 H 1.089441 2.158720 3.398983 3.883344 3.415168 8 H 2.164894 1.088414 2.158910 3.428030 3.906742 9 H 3.414457 3.906742 3.428030 2.158910 1.088414 10 H 2.157564 3.415168 3.883344 3.398983 2.158720 11 C 4.280996 3.756779 2.459424 1.490746 2.552661 12 H 4.830838 4.416122 3.188467 2.161198 2.931019 13 H 4.827013 4.465179 3.258342 2.162297 2.853348 14 S 4.961483 3.963945 2.601711 2.601711 3.963945 15 O 5.946946 4.920552 3.610181 3.610181 4.920552 16 O 5.691676 4.715439 3.468190 3.468190 4.715440 17 C 3.816354 2.552661 1.490746 2.459424 3.756779 18 H 4.234794 2.931020 2.161198 3.188466 4.416121 19 H 4.178311 2.853348 2.162297 3.258343 4.465180 6 7 8 9 10 6 C 0.000000 7 H 2.157564 0.000000 8 H 3.414457 2.486773 0.000000 9 H 2.164894 4.312365 4.995139 0.000000 10 H 1.089441 2.484906 4.312365 2.486773 0.000000 11 C 3.816354 5.370132 4.618162 2.803957 4.705299 12 H 4.234794 5.903292 5.291398 2.942804 5.022797 13 H 4.178311 5.897717 5.364103 2.804695 4.937857 14 S 4.961484 5.985258 4.472730 4.472730 5.985258 15 O 5.946946 6.952237 5.339993 5.339992 6.952236 16 O 5.691676 6.676737 5.150947 5.150948 6.676738 17 C 4.280996 4.705299 2.803957 4.618162 5.370132 18 H 4.830837 5.022797 2.942805 5.291397 5.903291 19 H 4.827013 4.937857 2.804694 5.364104 5.897718 11 12 13 14 15 11 C 0.000000 12 H 1.109891 0.000000 13 H 1.109663 1.750176 0.000000 14 S 1.779854 2.428984 2.428864 0.000000 15 O 2.641307 2.704447 3.370252 1.446647 0.000000 16 O 2.638756 3.462264 2.719791 1.446157 2.490932 17 C 2.695670 3.415875 3.537535 1.779854 2.641307 18 H 3.415875 3.871521 4.389473 2.428984 2.704448 19 H 3.537535 4.389474 4.185528 2.428864 3.370252 16 17 18 19 16 O 0.000000 17 C 2.638756 0.000000 18 H 3.462264 1.109891 0.000000 19 H 2.719791 1.109663 1.750176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5257083 0.6774537 0.6015656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0448705594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000099 -0.000003 0.000428 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101368649481 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.13D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.90D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002814 -0.000005934 -0.000217476 2 6 0.000015178 0.000019191 -0.000035858 3 6 0.000027239 -0.000012025 0.000134207 4 6 0.000026863 0.000009978 0.000134397 5 6 0.000015798 -0.000017892 -0.000036252 6 6 -0.000003085 0.000010604 -0.000217290 7 1 -0.000010283 0.000003295 -0.000030348 8 1 0.000001159 0.000001719 -0.000003155 9 1 0.000001214 -0.000001607 -0.000003187 10 1 -0.000010181 -0.000002969 -0.000030404 11 6 0.000016031 0.000012084 0.000278318 12 1 0.000006268 0.000002146 0.000055064 13 1 0.000005594 -0.000031676 0.000017485 14 16 -0.000071358 -0.000001615 0.000039254 15 8 0.000375678 0.000008709 -0.000226114 16 8 -0.000420726 -0.000004679 -0.000209821 17 6 0.000016530 -0.000017637 0.000277993 18 1 0.000006350 -0.000003145 0.000055009 19 1 0.000004546 0.000031454 0.000018176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420726 RMS 0.000112618 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 = 0.000000024 at pt 17 Maximum DWI gradient std dev = 0.038632150 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 19.37465 # 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 3.166597 -0.643494 -0.179380 2 6 0 1.970173 -1.374976 -0.159138 3 6 0 0.754391 -0.696020 -0.119926 4 6 0 0.730845 0.723121 -0.104368 5 6 0 1.923423 1.442728 -0.128249 6 6 0 3.143444 0.751953 -0.164083 7 1 0 4.118826 -1.172112 -0.205883 8 1 0 1.993684 -2.463077 -0.170779 9 1 0 1.910824 2.531003 -0.116032 10 1 0 4.077605 1.312319 -0.178648 11 6 0 -0.625601 1.338540 -0.044952 12 1 0 -0.840109 1.941532 -0.951765 13 1 0 -0.709267 2.065693 0.789143 14 16 0 -1.748198 -0.030509 0.137097 15 8 0 -2.686166 -0.033996 -0.964263 16 8 0 -2.259320 -0.053819 1.489764 17 6 0 -0.580873 -1.357248 -0.074507 18 1 0 -0.775591 -1.947002 -0.994397 19 1 0 -0.640071 -2.104883 0.743419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402464 0.000000 3 C 2.413510 1.393070 0.000000 4 C 2.793949 2.437405 1.419422 0.000000 5 C 2.429078 2.818261 2.437405 1.393070 0.000000 6 C 1.395724 2.429078 2.793949 2.413510 1.402464 7 H 1.089440 2.158715 3.399040 3.883378 3.415144 8 H 2.164873 1.088417 2.158917 3.427977 3.906668 9 H 3.414441 3.906668 3.427977 2.158917 1.088417 10 H 2.157578 3.415144 3.883378 3.399040 2.158715 11 C 4.281039 3.756894 2.459560 1.490710 2.552511 12 H 4.830386 4.418729 3.192344 2.161134 2.926447 13 H 4.827013 4.462828 3.255113 2.162125 2.856702 14 S 4.962975 3.965051 2.602292 2.602292 3.965052 15 O 5.936528 4.912021 3.603972 3.603972 4.912020 16 O 5.707393 4.727890 3.476490 3.476490 4.727891 17 C 3.816278 2.552511 1.490710 2.459560 3.756894 18 H 4.231339 2.926447 2.161134 3.192344 4.418728 19 H 4.180662 2.856702 2.162125 3.255114 4.462829 6 7 8 9 10 6 C 0.000000 7 H 2.157578 0.000000 8 H 3.414441 2.486775 0.000000 9 H 2.164873 4.312354 4.995067 0.000000 10 H 1.089440 2.484922 4.312354 2.486775 0.000000 11 C 3.816278 5.370182 4.618309 2.803654 4.705179 12 H 4.231339 5.902724 5.295365 2.934887 5.017721 13 H 4.180662 5.897791 5.360704 2.810824 4.941491 14 S 4.962975 5.986891 4.473685 4.473686 5.986891 15 O 5.936527 6.941064 5.332077 5.332076 6.941063 16 O 5.707393 6.693769 5.162361 5.162363 6.693770 17 C 4.281039 4.705179 2.803654 4.618309 5.370182 18 H 4.830385 5.017722 2.934888 5.295364 5.902723 19 H 4.827013 4.941491 2.810823 5.360705 5.897792 11 12 13 14 15 11 C 0.000000 12 H 1.109920 0.000000 13 H 1.109714 1.750227 0.000000 14 S 1.779793 2.428825 2.428704 0.000000 15 O 2.641007 2.703848 3.375094 1.446648 0.000000 16 O 2.638760 3.457838 2.717695 1.446201 2.490951 17 C 2.696321 3.423263 3.532549 1.779793 2.641007 18 H 3.423263 3.889302 4.391712 2.428825 2.703848 19 H 3.532549 4.391712 4.171401 2.428704 3.375094 16 17 18 19 16 O 0.000000 17 C 2.638760 0.000000 18 H 3.457839 1.109920 0.000000 19 H 2.717695 1.109714 1.750227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5260478 0.6771324 0.6012536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0262069949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000093 -0.000003 0.000431 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101422980740 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.89D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006654 -0.000006209 -0.000194034 2 6 0.000012136 0.000018897 -0.000032083 3 6 0.000024996 -0.000012068 0.000119668 4 6 0.000024619 0.000010265 0.000119862 5 6 0.000012745 -0.000017777 -0.000032470 6 6 -0.000006923 0.000010233 -0.000193868 7 1 -0.000010630 0.000003243 -0.000027002 8 1 0.000000917 0.000001694 -0.000002822 9 1 0.000000971 -0.000001598 -0.000002849 10 1 -0.000010528 -0.000003000 -0.000027058 11 6 0.000013079 0.000010814 0.000249267 12 1 0.000006034 -0.000000046 0.000051700 13 1 0.000005081 -0.000030412 0.000013283 14 16 -0.000064964 -0.000001468 0.000035331 15 8 0.000345185 0.000007832 -0.000192083 16 8 -0.000369705 -0.000003947 -0.000199457 17 6 0.000013526 -0.000015831 0.000248973 18 1 0.000006040 -0.000000890 0.000051692 19 1 0.000004073 0.000030268 0.000013950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369705 RMS 0.000100961 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 = 0.000000024 at pt 21 Maximum DWI gradient std dev = 0.043259272 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 19.61417 # 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 3.166868 -0.643392 -0.188966 2 6 0 1.970657 -1.374916 -0.160736 3 6 0 0.755051 -0.696048 -0.113990 4 6 0 0.731506 0.723042 -0.098433 5 6 0 1.923908 1.442719 -0.129848 6 6 0 3.143715 0.752070 -0.173669 7 1 0 4.118934 -1.171942 -0.221863 8 1 0 1.994143 -2.463019 -0.172462 9 1 0 1.911284 2.530997 -0.117715 10 1 0 4.077713 1.312503 -0.194628 11 6 0 -0.624496 1.338716 -0.032655 12 1 0 -0.839027 1.950178 -0.933802 13 1 0 -0.706977 2.058333 0.808128 14 16 0 -1.748623 -0.030521 0.137623 15 8 0 -2.675055 -0.033711 -0.973456 16 8 0 -2.273873 -0.054007 1.484910 17 6 0 -0.579759 -1.357656 -0.062217 18 1 0 -0.774217 -1.955999 -0.976628 19 1 0 -0.638020 -2.097870 0.762562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402442 0.000000 3 C 2.413556 1.393106 0.000000 4 C 2.793979 2.437376 1.419370 0.000000 5 C 2.429054 2.818192 2.437376 1.393106 0.000000 6 C 1.395739 2.429054 2.793979 2.413556 1.402442 7 H 1.089439 2.158710 3.399091 3.883409 3.415122 8 H 2.164855 1.088419 2.158923 3.427931 3.906601 9 H 3.414427 3.906601 3.427931 2.158923 1.088419 10 H 2.157591 3.415122 3.883409 3.399091 2.158710 11 C 4.281077 3.756997 2.459681 1.490679 2.552376 12 H 4.829967 4.421336 3.196200 2.161084 2.921929 13 H 4.827027 4.460452 3.251838 2.161965 2.860129 14 S 4.964305 3.966039 2.602810 2.602811 3.966039 15 O 5.925808 4.903263 3.597639 3.597638 4.903263 16 O 5.722839 4.740146 3.484692 3.484692 4.740147 17 C 3.816208 2.552377 1.490679 2.459681 3.756997 18 H 4.227942 2.921930 2.161084 3.196199 4.421335 19 H 4.183070 2.860129 2.161965 3.251838 4.460452 6 7 8 9 10 6 C 0.000000 7 H 2.157591 0.000000 8 H 3.414427 2.486777 0.000000 9 H 2.164855 4.312345 4.995003 0.000000 10 H 1.089439 2.484936 4.312345 2.486777 0.000000 11 C 3.816208 5.370226 4.618441 2.803382 4.705071 12 H 4.227943 5.902192 5.299320 2.927040 5.012719 13 H 4.183070 5.897880 5.357260 2.817071 4.945205 14 S 4.964305 5.988347 4.474538 4.474538 5.988347 15 O 5.925807 6.929557 5.323959 5.323958 6.929556 16 O 5.722840 6.710502 5.173604 5.173605 6.710502 17 C 4.281077 4.705071 2.803382 4.618441 5.370226 18 H 4.829966 5.012719 2.927041 5.299319 5.902191 19 H 4.827028 4.945204 2.817070 5.357261 5.897880 11 12 13 14 15 11 C 0.000000 12 H 1.109944 0.000000 13 H 1.109761 1.750273 0.000000 14 S 1.779738 2.428680 2.428563 0.000000 15 O 2.640730 2.703403 3.379944 1.446645 0.000000 16 O 2.638773 3.453361 2.715728 1.446243 2.490968 17 C 2.696905 3.430546 3.527417 1.779738 2.640730 18 H 3.430546 3.906949 4.393716 2.428680 2.703403 19 H 3.527417 4.393716 4.157025 2.428563 3.379944 16 17 18 19 16 O 0.000000 17 C 2.638773 0.000000 18 H 3.453362 1.109944 0.000000 19 H 2.715728 1.109761 1.750273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5263489 0.6768459 0.6009754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0095600170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000087 -0.000003 0.000433 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101471255914 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.79D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.89D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009877 -0.000006452 -0.000170893 2 6 0.000009430 0.000018624 -0.000028318 3 6 0.000022896 -0.000012111 0.000105331 4 6 0.000022510 0.000010552 0.000105536 5 6 0.000010036 -0.000017677 -0.000028703 6 6 -0.000010144 0.000009863 -0.000170721 7 1 -0.000010912 0.000003193 -0.000023702 8 1 0.000000704 0.000001673 -0.000002484 9 1 0.000000757 -0.000001591 -0.000002520 10 1 -0.000010811 -0.000003033 -0.000023754 11 6 0.000010204 0.000009692 0.000220381 12 1 0.000005809 -0.000002190 0.000048301 13 1 0.000004574 -0.000029093 0.000009133 14 16 -0.000059279 -0.000001330 0.000031461 15 8 0.000313927 0.000006949 -0.000159052 16 8 -0.000319779 -0.000003243 -0.000188221 17 6 0.000010605 -0.000014171 0.000220115 18 1 0.000005743 0.000001322 0.000048340 19 1 0.000003608 0.000029023 0.000009770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319779 RMS 0.000089478 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 = 0.000000025 at pt 23 Maximum DWI gradient std dev = 0.048993250 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23952 NET REACTION COORDINATE UP TO THIS POINT = 19.85370 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167012 -0.643291 -0.198541 2 6 0 1.971068 -1.374861 -0.162336 3 6 0 0.755690 -0.696080 -0.108061 4 6 0 0.732146 0.722965 -0.092504 5 6 0 1.924320 1.442713 -0.131448 6 6 0 3.143859 0.752184 -0.183243 7 1 0 4.118874 -1.171774 -0.237821 8 1 0 1.994529 -2.462965 -0.174146 9 1 0 1.911671 2.530994 -0.119398 10 1 0 4.077652 1.312684 -0.210585 11 6 0 -0.623402 1.338856 -0.020342 12 1 0 -0.837969 1.958751 -0.915725 13 1 0 -0.704704 2.050852 0.827076 14 16 0 -1.748992 -0.030533 0.138145 15 8 0 -2.663780 -0.033424 -0.982534 16 8 0 -2.288315 -0.054192 1.479902 17 6 0 -0.578657 -1.358031 -0.049909 18 1 0 -0.772868 -1.964927 -0.958742 19 1 0 -0.635989 -2.090734 0.781670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413596 1.393138 0.000000 4 C 2.794007 2.437351 1.419325 0.000000 5 C 2.429033 2.818131 2.437351 1.393138 0.000000 6 C 1.395752 2.429033 2.794007 2.413596 1.402422 7 H 1.089439 2.158706 3.399136 3.883436 3.415102 8 H 2.164838 1.088421 2.158929 3.427890 3.906543 9 H 3.414415 3.906543 3.427890 2.158929 1.088421 10 H 2.157603 3.415102 3.883436 3.399136 2.158706 11 C 4.281110 3.757087 2.459788 1.490651 2.552258 12 H 4.829581 4.423941 3.200031 2.161046 2.917469 13 H 4.827058 4.458049 3.248518 2.161817 2.863629 14 S 4.965473 3.966907 2.603267 2.603267 3.966907 15 O 5.914788 4.894281 3.591182 3.591182 4.894281 16 O 5.738014 4.752205 3.492794 3.492795 4.752206 17 C 3.816147 2.552258 1.490651 2.459788 3.757087 18 H 4.224605 2.917469 2.161046 3.200031 4.423940 19 H 4.185537 2.863629 2.161817 3.248518 4.458050 6 7 8 9 10 6 C 0.000000 7 H 2.157603 0.000000 8 H 3.414415 2.486779 0.000000 9 H 2.164838 4.312337 4.994946 0.000000 10 H 1.089439 2.484949 4.312337 2.486779 0.000000 11 C 3.816147 5.370265 4.618557 2.803141 4.704975 12 H 4.224605 5.901697 5.303260 2.919267 5.007790 13 H 4.185537 5.897985 5.353770 2.823433 4.948997 14 S 4.965473 5.989627 4.475288 4.475288 5.989627 15 O 5.914787 6.917718 5.315638 5.315637 6.917718 16 O 5.738014 6.726933 5.184671 5.184672 6.726933 17 C 4.281110 4.704975 2.803141 4.618557 5.370265 18 H 4.829580 5.007790 2.919268 5.303259 5.901696 19 H 4.827058 4.948997 2.823432 5.353771 5.897986 11 12 13 14 15 11 C 0.000000 12 H 1.109964 0.000000 13 H 1.109804 1.750314 0.000000 14 S 1.779690 2.428550 2.428441 0.000000 15 O 2.640475 2.703112 3.384800 1.446640 0.000000 16 O 2.638797 3.448836 2.713892 1.446285 2.490983 17 C 2.697420 3.437721 3.522140 1.779690 2.640475 18 H 3.437720 3.924454 4.395483 2.428550 2.703112 19 H 3.522140 4.395483 4.142404 2.428441 3.384800 16 17 18 19 16 O 0.000000 17 C 2.638796 0.000000 18 H 3.448836 1.109964 0.000000 19 H 2.713892 1.109804 1.750314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5266120 0.6765943 0.6007311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9949269677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000081 -0.000003 0.000436 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101513533334 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.79D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.89D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.41D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.10D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012505 -0.000006692 -0.000148011 2 6 0.000007079 0.000018378 -0.000024574 3 6 0.000020918 -0.000012135 0.000091149 4 6 0.000020525 0.000010823 0.000091439 5 6 0.000007680 -0.000017596 -0.000024965 6 6 -0.000012769 0.000009519 -0.000147849 7 1 -0.000011131 0.000003145 -0.000020430 8 1 0.000000519 0.000001654 -0.000002150 9 1 0.000000572 -0.000001585 -0.000002185 10 1 -0.000011029 -0.000003066 -0.000020488 11 6 0.000007401 0.000008722 0.000191632 12 1 0.000005595 -0.000004293 0.000044862 13 1 0.000004072 -0.000027719 0.000005035 14 16 -0.000054339 -0.000001202 0.000027680 15 8 0.000281920 0.000006065 -0.000126972 16 8 -0.000270878 -0.000002564 -0.000176169 17 6 0.000007761 -0.000012665 0.000191401 18 1 0.000005457 0.000003485 0.000044951 19 1 0.000003151 0.000027724 0.000005646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281920 RMS 0.000078175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.056296973 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23953 NET REACTION COORDINATE UP TO THIS POINT = 20.09322 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167030 -0.643192 -0.208105 2 6 0 1.971404 -1.374812 -0.163936 3 6 0 0.756307 -0.696115 -0.102138 4 6 0 0.732763 0.722890 -0.086582 5 6 0 1.924657 1.442710 -0.133048 6 6 0 3.143877 0.752295 -0.192807 7 1 0 4.118644 -1.171609 -0.253758 8 1 0 1.994844 -2.462917 -0.175828 9 1 0 1.911987 2.530993 -0.121081 10 1 0 4.077422 1.312860 -0.226522 11 6 0 -0.622321 1.338962 -0.008013 12 1 0 -0.836932 1.967247 -0.897537 13 1 0 -0.702450 2.043250 0.845983 14 16 0 -1.749304 -0.030544 0.138664 15 8 0 -2.652341 -0.033137 -0.991494 16 8 0 -2.302644 -0.054373 1.474741 17 6 0 -0.577568 -1.358370 -0.037584 18 1 0 -0.771544 -1.973781 -0.940744 19 1 0 -0.633981 -2.083477 0.800740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402405 0.000000 3 C 2.413632 1.393165 0.000000 4 C 2.794030 2.437329 1.419286 0.000000 5 C 2.429014 2.818079 2.437329 1.393165 0.000000 6 C 1.395763 2.429014 2.794030 2.413632 1.402405 7 H 1.089439 2.158703 3.399175 3.883460 3.415086 8 H 2.164824 1.088423 2.158934 3.427854 3.906492 9 H 3.414404 3.906492 3.427854 2.158933 1.088423 10 H 2.157613 3.415086 3.883460 3.399175 2.158703 11 C 4.281139 3.757165 2.459881 1.490627 2.552155 12 H 4.829226 4.426543 3.203837 2.161022 2.913067 13 H 4.827106 4.455623 3.245154 2.161680 2.867201 14 S 4.966481 3.967656 2.603662 2.603662 3.967656 15 O 5.903469 4.885076 3.584603 3.584602 4.885076 16 O 5.752914 4.764065 3.500795 3.500795 4.764065 17 C 3.816094 2.552155 1.490627 2.459881 3.757165 18 H 4.221326 2.913067 2.161022 3.203837 4.426543 19 H 4.188064 2.867201 2.161681 3.245155 4.455624 6 7 8 9 10 6 C 0.000000 7 H 2.157613 0.000000 8 H 3.414404 2.486780 0.000000 9 H 2.164824 4.312331 4.994897 0.000000 10 H 1.089439 2.484960 4.312331 2.486780 0.000000 11 C 3.816094 5.370298 4.618658 2.802934 4.704892 12 H 4.221326 5.901237 5.307182 2.911572 5.002936 13 H 4.188064 5.898109 5.350237 2.829909 4.952869 14 S 4.966481 5.990729 4.475934 4.475935 5.990729 15 O 5.903469 6.905549 5.307116 5.307115 6.905549 16 O 5.752914 6.743060 5.195563 5.195563 6.743061 17 C 4.281139 4.704892 2.802934 4.618658 5.370298 18 H 4.829226 5.002936 2.911572 5.307181 5.901237 19 H 4.827106 4.952869 2.829909 5.350237 5.898109 11 12 13 14 15 11 C 0.000000 12 H 1.109979 0.000000 13 H 1.109843 1.750349 0.000000 14 S 1.779649 2.428437 2.428338 0.000000 15 O 2.640241 2.702975 3.389657 1.446630 0.000000 16 O 2.638831 3.444265 2.712191 1.446325 2.490995 17 C 2.697865 3.444782 3.516718 1.779649 2.640241 18 H 3.444782 3.941808 4.397011 2.428437 2.702975 19 H 3.516718 4.397011 4.127543 2.428338 3.389658 16 17 18 19 16 O 0.000000 17 C 2.638831 0.000000 18 H 3.444265 1.109979 0.000000 19 H 2.712191 1.109843 1.750349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268378 0.6763773 0.6005205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9823084693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000075 -0.000004 0.000438 Rot= 1.000000 0.000002 -0.000122 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101549864468 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.73D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.39D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.79D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.41D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.10D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014548 -0.000006921 -0.000125365 2 6 0.000005082 0.000018162 -0.000020829 3 6 0.000019057 -0.000012144 0.000077154 4 6 0.000018657 0.000011077 0.000077455 5 6 0.000005677 -0.000017530 -0.000021235 6 6 -0.000014809 0.000009185 -0.000125204 7 1 -0.000011286 0.000003099 -0.000017202 8 1 0.000000363 0.000001636 -0.000001819 9 1 0.000000416 -0.000001579 -0.000001858 10 1 -0.000011186 -0.000003096 -0.000017257 11 6 0.000004675 0.000007910 0.000163014 12 1 0.000005386 -0.000006341 0.000041387 13 1 0.000003580 -0.000026293 0.000000993 14 16 -0.000050083 -0.000001090 0.000023959 15 8 0.000249124 0.000005179 -0.000095851 16 8 -0.000222987 -0.000001911 -0.000163235 17 6 0.000004997 -0.000011319 0.000162806 18 1 0.000005184 0.000005609 0.000041520 19 1 0.000002702 0.000026368 0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249124 RMS 0.000067065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 25 Maximum DWI gradient std dev = 0.065908142 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23953 NET REACTION COORDINATE UP TO THIS POINT = 20.33275 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859527 -0.687463 0.463514 2 6 0 1.810562 -1.376132 -0.040053 3 6 0 0.659780 -0.695196 -0.630587 4 6 0 0.659871 0.771770 -0.630707 5 6 0 1.810634 1.452633 -0.040510 6 6 0 2.859579 0.764059 0.463376 7 1 0 3.727629 -1.193059 0.885459 8 1 0 1.792148 -2.466040 -0.040961 9 1 0 1.792437 2.542565 -0.041699 10 1 0 3.727658 1.269707 0.885183 11 6 0 -0.464625 1.461138 -0.985706 12 1 0 -1.181544 1.125655 -1.730767 13 1 0 -0.581340 2.514525 -0.758769 14 16 0 -1.716250 -0.062645 0.298448 15 8 0 -3.025488 -0.062595 -0.261968 16 8 0 -1.317845 -0.061502 1.663293 17 6 0 -0.464235 -1.384349 -0.986214 18 1 0 -1.181839 -1.049192 -1.730746 19 1 0 -0.583752 -2.436270 -0.755397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352099 0.000000 3 C 2.456829 1.461747 0.000000 4 C 2.857475 2.507278 1.466966 0.000000 5 C 2.436027 2.828765 2.507155 1.461562 0.000000 6 C 1.451522 2.436041 2.857499 2.456785 1.352154 7 H 1.089617 2.136641 3.458029 3.945941 3.395876 8 H 2.134744 1.090064 2.183072 3.480411 3.918717 9 H 3.439041 3.918740 3.480345 2.182969 1.090085 10 H 2.182193 3.395847 3.945919 3.457915 2.136667 11 C 4.215058 3.757770 2.457676 1.365923 2.463793 12 H 4.942926 4.250900 2.813604 2.173977 3.452103 13 H 4.856570 4.623306 3.443707 2.143409 2.713863 14 S 4.621188 3.778654 2.628448 2.684312 3.853553 15 O 5.962398 5.016174 3.757294 3.796579 5.072775 16 O 4.391097 3.796916 3.094261 3.141360 3.870780 17 C 3.692527 2.463735 1.365581 2.457407 3.757374 18 H 4.612837 3.452506 2.174218 2.813874 4.250992 19 H 4.049721 2.714470 2.143195 3.442915 4.622523 6 7 8 9 10 6 C 0.000000 7 H 2.182195 0.000000 8 H 3.439085 2.494959 0.000000 9 H 2.134708 4.308071 5.008605 0.000000 10 H 1.089569 2.462765 4.308102 2.494866 0.000000 11 C 3.692708 5.302925 4.626910 2.674877 4.594791 12 H 4.612558 6.026695 4.959693 3.702047 5.564549 13 H 4.049406 5.917506 5.563697 2.479878 4.776987 14 S 4.652833 5.590906 4.266187 4.383344 5.635206 15 O 5.986944 6.942559 5.388414 5.481586 6.978249 16 O 4.424051 5.228983 4.284663 4.400230 5.275858 17 C 4.214820 4.594722 2.674849 4.626590 5.302650 18 H 4.943189 5.564899 3.702354 4.959831 6.026901 19 H 4.856341 4.777655 2.481170 5.562773 5.917264 11 12 13 14 15 11 C 0.000000 12 H 1.087032 0.000000 13 H 1.083858 1.798329 0.000000 14 S 2.353196 2.411573 3.007912 0.000000 15 O 3.066526 2.639970 3.586394 1.424139 0.000000 16 O 3.172320 3.598273 3.611751 1.421805 2.573456 17 C 2.845488 2.714593 3.907259 2.228183 2.971798 18 H 2.715003 2.174847 3.742382 2.318728 2.555332 19 H 3.906024 3.741124 4.950797 2.833237 3.440912 16 17 18 19 16 O 0.000000 17 C 3.081957 0.000000 18 H 3.537447 1.087021 0.000000 19 H 3.468209 1.083558 1.798054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0407728 0.7302076 0.6737530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0890464874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.017576 0.001634 -0.025352 Rot= 0.999987 0.003301 0.003912 0.000166 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.698981210940E-02 A.U. after 21 cycles NFock= 20 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.72D-03 Max=3.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.58D-04 Max=6.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.11D-04 Max=9.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.33D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.02D-05 Max=9.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.66D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.54D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.41D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.14D-09 Max=9.54D-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 0.002789483 0.005495730 0.001399353 2 6 -0.006013993 0.000296428 -0.004143734 3 6 0.025840194 0.012150651 0.002453552 4 6 0.016737332 -0.010917545 0.003060639 5 6 -0.004904586 -0.000059375 -0.003257760 6 6 0.002356744 -0.005387216 0.001153507 7 1 -0.000151322 0.000064566 0.000055672 8 1 0.000027749 0.000059953 0.000115109 9 1 -0.000018451 -0.000056272 0.000088731 10 1 -0.000081860 -0.000036917 0.000066389 11 6 -0.014043400 -0.001187742 0.000592397 12 1 0.001736964 0.002983410 -0.003674800 13 1 -0.000144168 -0.000023431 0.000153805 14 16 -0.004980137 0.006646300 0.005630732 15 8 -0.003958489 -0.000553824 0.000665675 16 8 -0.001122688 -0.000702415 0.003961738 17 6 -0.018254665 -0.002894950 0.002169794 18 1 0.003127945 -0.004001174 -0.009419402 19 1 0.001057347 -0.001876175 -0.001071397 ------------------------------------------------------------------- Cartesian Forces: Max 0.025840194 RMS 0.006240378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001300798 at pt 1 Maximum DWI gradient std dev = 1.778518906 at pt 9 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859636 -0.686989 0.463173 2 6 0 1.810156 -1.375523 -0.040987 3 6 0 0.658320 -0.694289 -0.628740 4 6 0 0.660023 0.770603 -0.629300 5 6 0 1.810112 1.451957 -0.041483 6 6 0 2.859735 0.763533 0.463143 7 1 0 3.727280 -1.193509 0.885158 8 1 0 1.791495 -2.465366 -0.042307 9 1 0 1.791689 2.541847 -0.042812 10 1 0 3.727219 1.270112 0.885034 11 6 0 -0.474034 1.452571 -0.975206 12 1 0 -1.176087 1.121779 -1.735307 13 1 0 -0.593784 2.504718 -0.743829 14 16 0 -1.708490 -0.062790 0.290263 15 8 0 -3.022898 -0.062594 -0.260609 16 8 0 -1.318832 -0.061461 1.659115 17 6 0 -0.473559 -1.375453 -0.974645 18 1 0 -1.183958 -1.042079 -1.722749 19 1 0 -0.597499 -2.425073 -0.738500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352651 0.000000 3 C 2.457258 1.461596 0.000000 4 C 2.855936 2.504951 1.464892 0.000000 5 C 2.435419 2.827480 2.505567 1.460300 0.000000 6 C 1.450522 2.435431 2.857216 2.456057 1.352880 7 H 1.089697 2.136875 3.458269 3.944539 3.395981 8 H 2.135196 1.090003 2.182820 3.477971 3.917367 9 H 3.438302 3.917415 3.478565 2.182188 1.090047 10 H 2.181952 3.395885 3.945697 3.456937 2.137008 11 C 4.214262 3.753453 2.451789 1.367778 2.467623 12 H 4.938827 4.245573 2.808494 2.172067 3.448977 13 H 4.854890 4.618354 3.437245 2.142966 2.716673 14 S 4.613816 3.770129 2.616323 2.673948 3.845136 15 O 5.959692 5.013026 3.753121 3.793950 5.069503 16 O 4.391031 3.795744 3.089317 3.137681 3.869464 17 C 3.694792 2.467199 1.365571 2.451495 3.752358 18 H 4.610314 3.450251 2.170668 2.807438 4.243975 19 H 4.051757 2.717514 2.141201 3.435932 4.616685 6 7 8 9 10 6 C 0.000000 7 H 2.181913 0.000000 8 H 3.438373 2.495010 0.000000 9 H 2.135209 4.308194 5.007214 0.000000 10 H 1.089561 2.463622 4.308224 2.494892 0.000000 11 C 3.695624 5.302238 4.620947 2.681302 4.598295 12 H 4.609705 6.022491 4.953827 3.699841 5.561529 13 H 4.051580 5.916255 5.557286 2.486620 4.780012 14 S 4.645576 5.583907 4.258271 4.375652 5.628261 15 O 5.984285 6.939499 5.385104 5.478211 6.975147 16 O 4.423955 5.229128 4.283425 4.398762 5.275881 17 C 4.213472 4.597719 2.680976 4.620054 5.301317 18 H 4.938604 5.562766 3.701750 4.951887 6.022161 19 H 4.854237 4.780871 2.488694 5.555402 5.915526 11 12 13 14 15 11 C 0.000000 12 H 1.086303 0.000000 13 H 1.083923 1.798507 0.000000 14 S 2.328436 2.406157 2.983960 0.000000 15 O 3.050095 2.643517 3.567238 1.425176 0.000000 16 O 3.153668 3.597573 3.589583 1.423232 2.566940 17 C 2.828024 2.703390 3.888889 2.201847 2.955092 18 H 2.699275 2.163908 3.726441 2.299209 2.545377 19 H 3.886823 3.729416 4.929795 2.805893 3.419392 16 17 18 19 16 O 0.000000 17 C 3.062311 0.000000 18 H 3.523749 1.084189 0.000000 19 H 3.443187 1.082971 1.795927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0561681 0.7322211 0.6752754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4449120799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000262 0.000051 0.000347 Rot= 1.000000 0.000016 -0.000028 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.668715956471E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003363187 0.006642956 0.001583801 2 6 -0.008000779 0.000328034 -0.005275524 3 6 0.033144666 0.016089960 0.004312847 4 6 0.020883142 -0.014094486 0.004504559 5 6 -0.006272857 -0.000022922 -0.004079566 6 6 0.002815361 -0.006500460 0.001296968 7 1 -0.000197559 0.000096614 0.000018821 8 1 0.000057335 0.000070772 0.000094150 9 1 -0.000002702 -0.000064480 0.000068978 10 1 -0.000090629 -0.000054900 0.000050837 11 6 -0.018617135 -0.001496838 0.002352455 12 1 0.001595657 0.003413928 -0.004683433 13 1 -0.000476124 -0.000031599 0.000379245 14 16 -0.002278723 0.007840772 0.003697115 15 8 -0.003856739 -0.000617643 0.000829738 16 8 -0.001302446 -0.000735409 0.003288163 17 6 -0.024487939 -0.003737941 0.004967381 18 1 0.002729733 -0.004495511 -0.012331269 19 1 0.000994551 -0.002630848 -0.001075265 ------------------------------------------------------------------- Cartesian Forces: Max 0.033144666 RMS 0.007965119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0028857543 Magnitude of corrector gradient = 0.0006309082 Magnitude of analytic gradient = 0.0601353329 Magnitude of difference = 0.0602413835 Angle between gradients (degrees)= 99.3808 Pt 86 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293820 at pt 1 Maximum DWI gradient std dev = 1.915003639 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860319 -0.686501 0.464039 2 6 0 1.810654 -1.375752 -0.040841 3 6 0 0.663766 -0.693671 -0.631911 4 6 0 0.663080 0.769854 -0.631481 5 6 0 1.810374 1.452178 -0.041165 6 6 0 2.860199 0.763169 0.463785 7 1 0 3.727382 -1.193137 0.886787 8 1 0 1.792156 -2.465581 -0.040309 9 1 0 1.791971 2.542008 -0.041181 10 1 0 3.727300 1.270010 0.886150 11 6 0 -0.467647 1.457645 -0.984249 12 1 0 -1.172781 1.130231 -1.742533 13 1 0 -0.583389 2.510495 -0.753966 14 16 0 -1.716411 -0.061722 0.297876 15 8 0 -3.027040 -0.062840 -0.260760 16 8 0 -1.319228 -0.061886 1.664343 17 6 0 -0.466910 -1.381767 -0.985150 18 1 0 -1.167984 -1.056182 -1.747445 19 1 0 -0.583128 -2.434077 -0.753483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353428 0.000000 3 C 2.454791 1.459435 0.000000 4 C 2.854644 2.503879 1.463525 0.000000 5 C 2.435481 2.827931 2.503669 1.459563 0.000000 6 C 1.449670 2.435400 2.854339 2.454992 1.353456 7 H 1.089585 2.137215 3.455670 3.943149 3.396132 8 H 2.135524 1.089986 2.182412 3.477404 3.917802 9 H 3.438006 3.917805 3.477273 2.182516 1.089985 10 H 2.181232 3.396013 3.942815 3.455836 2.137219 11 C 4.215478 3.756170 2.456095 1.369688 2.465526 12 H 4.943215 4.251658 2.816560 2.175935 3.449278 13 H 4.854219 4.619839 3.440491 2.144416 2.712604 14 S 4.622166 3.779099 2.632320 2.686484 3.852928 15 O 5.964502 5.017508 3.762679 3.801025 5.073861 16 O 4.393119 3.798692 3.099065 3.145179 3.872410 17 C 3.695131 2.465574 1.369921 2.455897 3.756112 18 H 4.610265 3.447739 2.175118 2.816483 4.251338 19 H 4.048914 2.712582 2.144420 3.439926 4.619440 6 7 8 9 10 6 C 0.000000 7 H 2.181300 0.000000 8 H 3.437972 2.494738 0.000000 9 H 2.135503 4.307929 5.007589 0.000000 10 H 1.089561 2.463148 4.307871 2.494678 0.000000 11 C 3.695086 5.303366 4.624871 2.677889 4.596866 12 H 4.611671 6.026854 4.961682 3.698306 5.562402 13 H 4.048996 5.915379 5.560023 2.480199 4.776067 14 S 4.653314 5.591225 4.266491 4.382135 5.635030 15 O 5.988893 6.943821 5.389472 5.482363 6.979469 16 O 4.426022 5.229972 4.285359 4.400982 5.277024 17 C 4.215426 4.596936 2.677827 4.624892 5.303309 18 H 4.942250 5.560804 3.696369 4.961818 6.025844 19 H 4.853928 4.776077 2.480239 5.559666 5.915103 11 12 13 14 15 11 C 0.000000 12 H 1.086006 0.000000 13 H 1.083937 1.797159 0.000000 14 S 2.347707 2.424779 3.001068 0.000000 15 O 3.063625 2.656566 3.582839 1.424719 0.000000 16 O 3.170048 3.612395 3.606498 1.423021 2.573450 17 C 2.839412 2.716987 3.900861 2.224843 2.969608 18 H 2.718873 2.186424 3.748325 2.339457 2.579351 19 H 3.900267 3.745691 4.944572 2.831563 3.440675 16 17 18 19 16 O 0.000000 17 C 3.080316 0.000000 18 H 3.556937 1.085635 0.000000 19 H 3.466268 1.083758 1.796833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0426274 0.7296296 0.6736735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0608365241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000484 -0.000102 -0.000569 Rot= 1.000000 -0.000029 0.000089 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.585532937635E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002602955 0.004973406 0.001284629 2 6 -0.005389638 0.000381121 -0.003906765 3 6 0.023795052 0.011347780 0.002313139 4 6 0.015427248 -0.010256910 0.002755938 5 6 -0.004393902 -0.000193381 -0.003072310 6 6 0.002178125 -0.004857408 0.001050862 7 1 -0.000140069 0.000058537 0.000060076 8 1 0.000033714 0.000062779 0.000086195 9 1 -0.000019791 -0.000061646 0.000064578 10 1 -0.000075552 -0.000025992 0.000068672 11 6 -0.013914649 -0.002533492 0.002174896 12 1 0.001460167 0.002527191 -0.003550288 13 1 -0.000349019 -0.000154438 0.000384456 14 16 -0.001796070 0.006314296 0.002021763 15 8 -0.003401137 -0.000549750 0.001171052 16 8 -0.001586671 -0.000698198 0.002835032 17 6 -0.017650242 -0.001325637 0.003799281 18 1 0.002473498 -0.003364823 -0.008829133 19 1 0.000745982 -0.001643435 -0.000712072 ------------------------------------------------------------------- Cartesian Forces: Max 0.023795052 RMS 0.005791039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012835612 Magnitude of corrector gradient = 0.0081761294 Magnitude of analytic gradient = 0.0437213826 Magnitude of difference = 0.0464506144 Angle between gradients (degrees)= 104.5202 Pt 86 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001271996 at pt -1 Maximum DWI gradient std dev = 1.690773482 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859555 -0.686976 0.463098 2 6 0 1.809969 -1.375553 -0.040971 3 6 0 0.658212 -0.694233 -0.628466 4 6 0 0.659893 0.770612 -0.629064 5 6 0 1.810007 1.452009 -0.041476 6 6 0 2.859679 0.763502 0.463085 7 1 0 3.727259 -1.193516 0.884917 8 1 0 1.791421 -2.465395 -0.042387 9 1 0 1.791711 2.541897 -0.042889 10 1 0 3.727230 1.270062 0.884859 11 6 0 -0.474076 1.452936 -0.975220 12 1 0 -1.176539 1.122203 -1.734975 13 1 0 -0.593537 2.505195 -0.744227 14 16 0 -1.708382 -0.062884 0.290283 15 8 0 -3.022665 -0.062562 -0.260812 16 8 0 -1.318587 -0.061403 1.659003 17 6 0 -0.473781 -1.375738 -0.974521 18 1 0 -1.184257 -1.042632 -1.722954 19 1 0 -0.597312 -2.425550 -0.738817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352720 0.000000 3 C 2.457127 1.461469 0.000000 4 C 2.855852 2.504905 1.464846 0.000000 5 C 2.435446 2.827561 2.505502 1.460247 0.000000 6 C 1.450478 2.435470 2.857084 2.455992 1.352935 7 H 1.089690 2.136914 3.458129 3.944447 3.396006 8 H 2.135229 1.090002 2.182812 3.477972 3.917448 9 H 3.438304 3.917493 3.478542 2.182216 1.090043 10 H 2.181912 3.395928 3.945564 3.456872 2.137041 11 C 4.214389 3.753669 2.452070 1.367946 2.467572 12 H 4.939100 4.245900 2.808934 2.172358 3.449083 13 H 4.855041 4.618616 3.437530 2.143158 2.716631 14 S 4.613610 3.769831 2.616002 2.673695 3.845000 15 O 5.959399 5.012647 3.752736 3.793550 5.069196 16 O 4.390717 3.795361 3.088806 3.137178 3.869127 17 C 3.694898 2.467191 1.365874 2.451811 3.752654 18 H 4.610611 3.450405 2.171170 2.808084 4.244551 19 H 4.051810 2.717441 2.141489 3.436286 4.617026 6 7 8 9 10 6 C 0.000000 7 H 2.181870 0.000000 8 H 3.438380 2.495003 0.000000 9 H 2.135241 4.308187 5.007293 0.000000 10 H 1.089560 2.463578 4.308223 2.494897 0.000000 11 C 3.695668 5.302361 4.621253 2.681206 4.598294 12 H 4.609901 6.022758 4.954241 3.699892 5.561685 13 H 4.051641 5.916404 5.557641 2.486489 4.780010 14 S 4.645423 5.583736 4.258093 4.375676 5.628156 15 O 5.984010 6.939252 5.384862 5.478039 6.974921 16 O 4.423640 5.228905 4.283230 4.398586 5.275638 17 C 4.213670 4.597765 2.680926 4.620418 5.301513 18 H 4.939059 5.562980 3.701786 4.952560 6.022619 19 H 4.854421 4.780829 2.488503 5.555833 5.915702 11 12 13 14 15 11 C 0.000000 12 H 1.086309 0.000000 13 H 1.083918 1.798372 0.000000 14 S 2.328674 2.406025 2.984647 0.000000 15 O 3.049987 2.642915 3.567594 1.425147 0.000000 16 O 3.153657 3.597247 3.590075 1.423144 2.567017 17 C 2.828675 2.704047 3.889604 2.201716 2.954762 18 H 2.700245 2.164881 3.727456 2.299508 2.545218 19 H 3.887638 3.730199 4.930749 2.806370 3.419727 16 17 18 19 16 O 0.000000 17 C 3.062128 0.000000 18 H 3.523988 1.084384 0.000000 19 H 3.443686 1.083014 1.795966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0560491 0.7323082 0.6753072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4454448932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000492 0.000101 0.000563 Rot= 1.000000 0.000030 -0.000093 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667259883585E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003333708 0.006610043 0.001569132 2 6 -0.007914825 0.000355734 -0.005235534 3 6 0.032849729 0.015953903 0.004188020 4 6 0.020730343 -0.014007591 0.004423612 5 6 -0.006219870 -0.000054187 -0.004052841 6 6 0.002790042 -0.006472406 0.001282450 7 1 -0.000196856 0.000093610 0.000020917 8 1 0.000052330 0.000072882 0.000097721 9 1 -0.000006791 -0.000066705 0.000071136 10 1 -0.000091633 -0.000053109 0.000051358 11 6 -0.018522203 -0.001640189 0.002403403 12 1 0.001627671 0.003405963 -0.004688314 13 1 -0.000466388 -0.000043824 0.000398449 14 16 -0.002260969 0.007829005 0.003588658 15 8 -0.003883751 -0.000619757 0.000836877 16 8 -0.001296186 -0.000739419 0.003365891 17 6 -0.024329588 -0.003543014 0.004969161 18 1 0.002810086 -0.004499283 -0.012241222 19 1 0.000995152 -0.002581655 -0.001048874 ------------------------------------------------------------------- Cartesian Forces: Max 0.032849729 RMS 0.007907078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0028233038 Magnitude of corrector gradient = 0.0029814420 Magnitude of analytic gradient = 0.0596971274 Magnitude of difference = 0.0606342306 Angle between gradients (degrees)= 106.9662 Pt 86 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293863 at pt 1 Maximum DWI gradient std dev = 1.897115104 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860544 -0.686490 0.464232 2 6 0 1.811053 -1.375734 -0.040970 3 6 0 0.664158 -0.693714 -0.632301 4 6 0 0.663478 0.769774 -0.631846 5 6 0 1.810601 1.452116 -0.041254 6 6 0 2.860365 0.763215 0.463955 7 1 0 3.727455 -1.193093 0.887339 8 1 0 1.792488 -2.465560 -0.040363 9 1 0 1.792039 2.541945 -0.041167 10 1 0 3.727293 1.270120 0.886591 11 6 0 -0.467919 1.456742 -0.983943 12 1 0 -1.172308 1.129065 -1.742837 13 1 0 -0.584441 2.509395 -0.753206 14 16 0 -1.716391 -0.061510 0.297591 15 8 0 -3.027455 -0.062911 -0.260207 16 8 0 -1.319894 -0.062019 1.664323 17 6 0 -0.466862 -1.381088 -0.985120 18 1 0 -1.168260 -1.054715 -1.746751 19 1 0 -0.583908 -2.433192 -0.753115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353410 0.000000 3 C 2.454903 1.459517 0.000000 4 C 2.854679 2.503850 1.463488 0.000000 5 C 2.435473 2.827850 2.503648 1.459548 0.000000 6 C 1.449705 2.435386 2.854425 2.455022 1.353449 7 H 1.089588 2.137221 3.455788 3.943187 3.396136 8 H 2.135521 1.089984 2.182420 3.477341 3.917718 9 H 3.438012 3.917725 3.477218 2.182462 1.089987 10 H 2.181275 3.396010 3.942901 3.455859 2.137224 11 C 4.215367 3.755773 2.455547 1.369655 2.465834 12 H 4.942802 4.250978 2.815745 2.175661 3.449275 13 H 4.854251 4.619512 3.439989 2.144367 2.713106 14 S 4.622413 3.779507 2.632755 2.686757 3.852993 15 O 5.965082 5.018240 3.763559 3.801903 5.074450 16 O 4.393887 3.799566 3.099998 3.146114 3.873190 17 C 3.695229 2.465836 1.369734 2.455337 3.755632 18 H 4.610347 3.448050 2.174874 2.815500 4.250475 19 H 4.049340 2.713154 2.144306 3.439429 4.619095 6 7 8 9 10 6 C 0.000000 7 H 2.181339 0.000000 8 H 3.437977 2.494775 0.000000 9 H 2.135498 4.307954 5.007505 0.000000 10 H 1.089559 2.463213 4.307902 2.494692 0.000000 11 C 3.695248 5.303252 4.624309 2.678414 4.597122 12 H 4.611532 6.026436 4.960823 3.698549 5.562363 13 H 4.049360 5.915425 5.559506 2.481071 4.776588 14 S 4.653445 5.591399 4.266838 4.381988 5.635057 15 O 5.989434 6.944277 5.390075 5.482771 6.979882 16 O 4.426789 5.230561 4.286011 4.401528 5.277647 17 C 4.215246 4.597145 2.678303 4.624270 5.303126 18 H 4.941853 5.561080 3.697062 4.960680 6.025428 19 H 4.853998 4.776692 2.481193 5.559135 5.915202 11 12 13 14 15 11 C 0.000000 12 H 1.086028 0.000000 13 H 1.083926 1.797294 0.000000 14 S 2.346509 2.424220 2.999173 0.000000 15 O 3.063391 2.657173 3.581637 1.424791 0.000000 16 O 3.169513 3.612368 3.605205 1.423084 2.572855 17 C 2.837830 2.715264 3.899162 2.224401 2.969803 18 H 2.716573 2.183787 3.745778 2.337999 2.578778 19 H 3.898502 3.743720 4.942587 2.830438 3.439785 16 17 18 19 16 O 0.000000 17 C 3.080123 0.000000 18 H 3.555822 1.085615 0.000000 19 H 3.465278 1.083720 1.796936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0432617 0.7294882 0.6736155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0644210906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000492 -0.000103 -0.000552 Rot= 1.000000 -0.000035 0.000099 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584169775118E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002621681 0.005049146 0.001290101 2 6 -0.005500353 0.000365575 -0.003972704 3 6 0.024118347 0.011523720 0.002450662 4 6 0.015614585 -0.010400909 0.002885962 5 6 -0.004468499 -0.000165290 -0.003122150 6 6 0.002196017 -0.004930854 0.001060837 7 1 -0.000141898 0.000059907 0.000055539 8 1 0.000036637 0.000061954 0.000080012 9 1 -0.000016353 -0.000060182 0.000059672 10 1 -0.000075790 -0.000027607 0.000066555 11 6 -0.014118757 -0.002432171 0.002195853 12 1 0.001454375 0.002567183 -0.003587907 13 1 -0.000350179 -0.000139780 0.000372516 14 16 -0.001723913 0.006339161 0.002043701 15 8 -0.003369467 -0.000545577 0.001138464 16 8 -0.001553176 -0.000689495 0.002805892 17 6 -0.017985555 -0.001461852 0.003874631 18 1 0.002499401 -0.003428932 -0.008952662 19 1 0.000762895 -0.001683998 -0.000744975 ------------------------------------------------------------------- Cartesian Forces: Max 0.024118347 RMS 0.005874143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012687275 Magnitude of corrector gradient = 0.0077696086 Magnitude of analytic gradient = 0.0443488054 Magnitude of difference = 0.0468036441 Angle between gradients (degrees)= 103.7156 Pt 86 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001264201 at pt -1 Maximum DWI gradient std dev = 1.688163225 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859506 -0.686962 0.463050 2 6 0 1.809855 -1.375550 -0.040953 3 6 0 0.658162 -0.694189 -0.628360 4 6 0 0.659835 0.770597 -0.628963 5 6 0 1.809935 1.452017 -0.041467 6 6 0 2.859644 0.763473 0.463042 7 1 0 3.727233 -1.193531 0.884779 8 1 0 1.791327 -2.465392 -0.042372 9 1 0 1.791683 2.541904 -0.042892 10 1 0 3.727225 1.270038 0.884749 11 6 0 -0.474107 1.453089 -0.975220 12 1 0 -1.176538 1.122562 -1.735068 13 1 0 -0.593358 2.505389 -0.744288 14 16 0 -1.708339 -0.062930 0.290302 15 8 0 -3.022554 -0.062545 -0.260940 16 8 0 -1.318429 -0.061371 1.658993 17 6 0 -0.473899 -1.375841 -0.974442 18 1 0 -1.184035 -1.043088 -1.723333 19 1 0 -0.597177 -2.425711 -0.738802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352753 0.000000 3 C 2.457060 1.461402 0.000000 4 C 2.855787 2.504845 1.464787 0.000000 5 C 2.435439 2.827567 2.505438 1.460210 0.000000 6 C 1.450434 2.435464 2.857001 2.455949 1.352964 7 H 1.089688 2.136926 3.458053 3.944382 3.396011 8 H 2.135245 1.090000 2.182798 3.477929 3.917453 9 H 3.438284 3.917496 3.478496 2.182220 1.090041 10 H 2.181883 3.395934 3.945482 3.456826 2.137052 11 C 4.214428 3.753736 2.452171 1.368033 2.467538 12 H 4.939205 4.246072 2.809183 2.172467 3.449035 13 H 4.855001 4.618636 3.437592 2.143198 2.716500 14 S 4.613509 3.769667 2.615866 2.673587 3.844918 15 O 5.959252 5.012439 3.752551 3.793357 5.069025 16 O 4.390533 3.795134 3.088584 3.136948 3.868924 17 C 3.694932 2.467171 1.366011 2.451919 3.752748 18 H 4.610566 3.450262 2.171264 2.808373 4.244771 19 H 4.051710 2.717284 2.141552 3.436354 4.617059 6 7 8 9 10 6 C 0.000000 7 H 2.181843 0.000000 8 H 3.438359 2.494990 0.000000 9 H 2.135258 4.308179 5.007296 0.000000 10 H 1.089560 2.463569 4.308212 2.494891 0.000000 11 C 3.695681 5.302400 4.621351 2.681148 4.598280 12 H 4.609924 6.022861 4.954478 3.699773 5.561661 13 H 4.051561 5.916366 5.557704 2.486304 4.779884 14 S 4.645347 5.583647 4.257952 4.375652 5.628102 15 O 5.983871 6.939123 5.384690 5.477917 6.974804 16 O 4.423455 5.228757 4.283052 4.398437 5.275484 17 C 4.213731 4.597766 2.680881 4.620537 5.301576 18 H 4.939154 5.562863 3.701534 4.952872 6.022717 19 H 4.854373 4.780671 2.488280 5.555910 5.915651 11 12 13 14 15 11 C 0.000000 12 H 1.086290 0.000000 13 H 1.083922 1.798320 0.000000 14 S 2.328774 2.406310 2.984933 0.000000 15 O 3.049906 2.642974 3.567759 1.425141 0.000000 16 O 3.153656 3.597427 3.590229 1.423147 2.567136 17 C 2.828929 2.704491 3.889883 2.201625 2.954568 18 H 2.700846 2.165695 3.728152 2.300072 2.545626 19 H 3.887946 3.730743 4.931105 2.806505 3.419848 16 17 18 19 16 O 0.000000 17 C 3.062032 0.000000 18 H 3.524481 1.084369 0.000000 19 H 3.443796 1.083029 1.795926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559944 0.7323520 0.6753310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4461108797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000490 0.000103 0.000548 Rot= 1.000000 0.000037 -0.000100 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.664955867211E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003327926 0.006589899 0.001566217 2 6 -0.007882532 0.000362823 -0.005219833 3 6 0.032752774 0.015907017 0.004152390 4 6 0.020677137 -0.013973432 0.004390477 5 6 -0.006198073 -0.000064422 -0.004041470 6 6 0.002784547 -0.006453190 0.001278559 7 1 -0.000196388 0.000093044 0.000022221 8 1 0.000051444 0.000073326 0.000098873 9 1 -0.000007910 -0.000067379 0.000072009 10 1 -0.000091635 -0.000052450 0.000051980 11 6 -0.018492945 -0.001699661 0.002435365 12 1 0.001629129 0.003392727 -0.004681743 13 1 -0.000470114 -0.000050902 0.000406815 14 16 -0.002212400 0.007823039 0.003506629 15 8 -0.003884424 -0.000621264 0.000854210 16 8 -0.001312109 -0.000741968 0.003357999 17 6 -0.024261905 -0.003471347 0.004994463 18 1 0.002800625 -0.004478722 -0.012210360 19 1 0.000986852 -0.002567137 -0.001034801 ------------------------------------------------------------------- Cartesian Forces: Max 0.032752774 RMS 0.007885284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027862442 Magnitude of corrector gradient = 0.0030344609 Magnitude of analytic gradient = 0.0595325924 Magnitude of difference = 0.0604880263 Angle between gradients (degrees)= 106.9719 Pt 86 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293762 at pt 1 Maximum DWI gradient std dev = 1.883968699 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860656 -0.686483 0.464338 2 6 0 1.811276 -1.375742 -0.041060 3 6 0 0.664330 -0.693753 -0.632441 4 6 0 0.663652 0.769751 -0.631976 5 6 0 1.810737 1.452108 -0.041314 6 6 0 2.860447 0.763248 0.464058 7 1 0 3.727504 -1.193056 0.887615 8 1 0 1.792739 -2.465567 -0.040503 9 1 0 1.792137 2.541938 -0.041243 10 1 0 3.727296 1.270171 0.886833 11 6 0 -0.468029 1.456361 -0.983812 12 1 0 -1.172249 1.128456 -1.742798 13 1 0 -0.584899 2.508961 -0.753040 14 16 0 -1.716379 -0.061408 0.297449 15 8 0 -3.027657 -0.062943 -0.259914 16 8 0 -1.320254 -0.062085 1.664284 17 6 0 -0.466824 -1.380828 -0.985142 18 1 0 -1.168549 -1.053986 -1.746297 19 1 0 -0.584206 -2.432891 -0.753206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353405 0.000000 3 C 2.454960 1.459563 0.000000 4 C 2.854707 2.503869 1.463504 0.000000 5 C 2.435485 2.827850 2.503677 1.459554 0.000000 6 C 1.449731 2.435401 2.854486 2.455044 1.353447 7 H 1.089589 2.137228 3.455852 3.943217 3.396145 8 H 2.135522 1.089984 2.182435 3.477350 3.917717 9 H 3.438029 3.917726 3.477234 2.182451 1.089988 10 H 2.181298 3.396023 3.942962 3.455881 2.137230 11 C 4.215337 3.755638 2.455339 1.369644 2.465988 12 H 4.942649 4.250687 2.815379 2.175575 3.449349 13 H 4.854351 4.619468 3.439839 2.144385 2.713404 14 S 4.622534 3.779737 2.632932 2.686857 3.853056 15 O 5.965364 5.018626 3.763969 3.802311 5.074763 16 O 4.394286 3.800049 3.100407 3.146528 3.873622 17 C 3.695299 2.465980 1.369664 2.455136 3.755479 18 H 4.610473 3.448291 2.174830 2.815082 4.250132 19 H 4.049621 2.713494 2.144301 3.439296 4.619065 6 7 8 9 10 6 C 0.000000 7 H 2.181356 0.000000 8 H 3.437998 2.494796 0.000000 9 H 2.135498 4.307970 5.007505 0.000000 10 H 1.089558 2.463227 4.307923 2.494705 0.000000 11 C 3.695333 5.303221 4.624113 2.678669 4.597253 12 H 4.611532 6.026282 4.960440 3.698758 5.562426 13 H 4.049598 5.915530 5.559388 2.481540 4.776903 14 S 4.653509 5.591492 4.267095 4.381986 5.635075 15 O 5.989699 6.944507 5.390450 5.483031 6.980086 16 O 4.427186 5.230886 4.286461 4.401901 5.277982 17 C 4.215208 4.597268 2.678549 4.624061 5.303087 18 H 4.941742 5.561310 3.697501 4.960195 6.025311 19 H 4.854139 4.777063 2.481709 5.559030 5.915356 11 12 13 14 15 11 C 0.000000 12 H 1.086051 0.000000 13 H 1.083920 1.797330 0.000000 14 S 2.345981 2.423729 2.998428 0.000000 15 O 3.063332 2.657238 3.581191 1.424818 0.000000 16 O 3.169287 3.612132 3.604786 1.423079 2.572501 17 C 2.837189 2.714438 3.898496 2.224252 2.969956 18 H 2.715502 2.182448 3.744569 2.337141 2.578329 19 H 3.897814 3.742764 4.941852 2.830128 3.439541 16 17 18 19 16 O 0.000000 17 C 3.080078 0.000000 18 H 3.555129 1.085633 0.000000 19 H 3.465075 1.083702 1.796960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0435232 0.7294170 0.6735770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0647729069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000492 -0.000105 -0.000548 Rot= 1.000000 -0.000041 0.000103 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584284921678E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002623541 0.005081291 0.001288121 2 6 -0.005547876 0.000366859 -0.003997366 3 6 0.024234404 0.011593240 0.002494446 4 6 0.015681261 -0.010461244 0.002935201 5 6 -0.004502546 -0.000161134 -0.003140792 6 6 0.002197895 -0.004963285 0.001061303 7 1 -0.000143109 0.000060085 0.000052905 8 1 0.000036401 0.000062234 0.000078384 9 1 -0.000015927 -0.000060187 0.000058011 10 1 -0.000076314 -0.000028209 0.000064990 11 6 -0.014191049 -0.002395742 0.002199901 12 1 0.001461579 0.002589286 -0.003609830 13 1 -0.000346296 -0.000134761 0.000371212 14 16 -0.001720401 0.006346056 0.002068582 15 8 -0.003363521 -0.000543196 0.001110857 16 8 -0.001521239 -0.000685099 0.002825820 17 6 -0.018105713 -0.001506741 0.003899558 18 1 0.002525837 -0.003461981 -0.009008153 19 1 0.000773073 -0.001697472 -0.000753151 ------------------------------------------------------------------- Cartesian Forces: Max 0.024234404 RMS 0.005905749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012703504 Magnitude of corrector gradient = 0.0076624553 Magnitude of analytic gradient = 0.0445874282 Magnitude of difference = 0.0469584571 Angle between gradients (degrees)= 103.3993 Pt 86 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001263843 at pt -1 Maximum DWI gradient std dev = 1.687328657 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859478 -0.686960 0.463023 2 6 0 1.809794 -1.375547 -0.040933 3 6 0 0.658125 -0.694172 -0.628318 4 6 0 0.659798 0.770596 -0.628925 5 6 0 1.809897 1.452017 -0.041455 6 6 0 2.859624 0.763461 0.463016 7 1 0 3.727220 -1.193541 0.884708 8 1 0 1.791260 -2.465389 -0.042337 9 1 0 1.791655 2.541904 -0.042874 10 1 0 3.727223 1.270026 0.884686 11 6 0 -0.474108 1.453165 -0.975227 12 1 0 -1.176538 1.122719 -1.735099 13 1 0 -0.593274 2.505477 -0.744295 14 16 0 -1.708323 -0.062956 0.290319 15 8 0 -3.022497 -0.062537 -0.261011 16 8 0 -1.318339 -0.061354 1.658993 17 6 0 -0.473940 -1.375887 -0.974406 18 1 0 -1.183959 -1.043273 -1.723462 19 1 0 -0.597132 -2.425769 -0.738744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352760 0.000000 3 C 2.457038 1.461381 0.000000 4 C 2.855769 2.504826 1.464769 0.000000 5 C 2.435435 2.827564 2.505417 1.460200 0.000000 6 C 1.450421 2.435460 2.856974 2.455936 1.352970 7 H 1.089687 2.136928 3.458028 3.944363 3.396010 8 H 2.135248 1.090000 2.182791 3.477915 3.917450 9 H 3.438276 3.917493 3.478479 2.182221 1.090040 10 H 2.181874 3.395933 3.945455 3.456812 2.137054 11 C 4.214439 3.753761 2.452213 1.368052 2.467510 12 H 4.939242 4.246141 2.809278 2.172497 3.449009 13 H 4.854974 4.618636 3.437616 2.143201 2.716430 14 S 4.613461 3.769585 2.615799 2.673540 3.844879 15 O 5.959174 5.012331 3.752446 3.793252 5.068935 16 O 4.390431 3.795006 3.088472 3.136835 3.868808 17 C 3.694929 2.467147 1.366047 2.451960 3.752779 18 H 4.610538 3.450198 2.171286 2.808482 4.244855 19 H 4.051648 2.717204 2.141563 3.436376 4.617058 6 7 8 9 10 6 C 0.000000 7 H 2.181835 0.000000 8 H 3.438350 2.494985 0.000000 9 H 2.135262 4.308175 5.007292 0.000000 10 H 1.089560 2.463567 4.308207 2.494888 0.000000 11 C 3.695673 5.302411 4.621389 2.681103 4.598260 12 H 4.609922 6.022897 4.954572 3.699714 5.561641 13 H 4.051509 5.916338 5.557720 2.486203 4.779814 14 S 4.645313 5.583605 4.257866 4.375632 5.628080 15 O 5.983798 6.939057 5.384586 5.477842 6.974745 16 O 4.423354 5.228674 4.282933 4.398337 5.275398 17 C 4.213745 4.597750 2.680839 4.620580 5.301590 18 H 4.939184 5.562806 3.701421 4.952994 6.022749 19 H 4.854336 4.780585 2.488165 5.555925 5.915612 11 12 13 14 15 11 C 0.000000 12 H 1.086283 0.000000 13 H 1.083924 1.798307 0.000000 14 S 2.328844 2.406437 2.985064 0.000000 15 O 3.049876 2.642977 3.567826 1.425137 0.000000 16 O 3.153666 3.597499 3.590283 1.423151 2.567210 17 C 2.829052 2.704686 3.890010 2.201594 2.954481 18 H 2.701101 2.166036 3.728445 2.300281 2.545746 19 H 3.888082 3.730978 4.931250 2.806528 3.419866 16 17 18 19 16 O 0.000000 17 C 3.061993 0.000000 18 H 3.524659 1.084363 0.000000 19 H 3.443797 1.083035 1.795920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559650 0.7323749 0.6753443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4467535476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000493 0.000105 0.000549 Rot= 1.000000 0.000042 -0.000104 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.664383119511E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003327471 0.006583301 0.001566414 2 6 -0.007870940 0.000363470 -0.005214801 3 6 0.032725094 0.015891614 0.004141388 4 6 0.020662528 -0.013961616 0.004379225 5 6 -0.006189994 -0.000066188 -0.004037852 6 6 0.002784120 -0.006446692 0.001278198 7 1 -0.000196126 0.000092922 0.000022905 8 1 0.000051431 0.000073320 0.000099183 9 1 -0.000008094 -0.000067461 0.000072328 10 1 -0.000091555 -0.000052238 0.000052385 11 6 -0.018483326 -0.001716614 0.002443046 12 1 0.001628116 0.003387569 -0.004678086 13 1 -0.000471804 -0.000052939 0.000408406 14 16 -0.002199405 0.007822782 0.003484089 15 8 -0.003885434 -0.000622036 0.000862642 16 8 -0.001321035 -0.000743203 0.003351936 17 6 -0.024240864 -0.003451892 0.004999207 18 1 0.002795776 -0.004471356 -0.012198713 19 1 0.000984041 -0.002562743 -0.001031900 ------------------------------------------------------------------- Cartesian Forces: Max 0.032725094 RMS 0.007878578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027764665 Magnitude of corrector gradient = 0.0030234334 Magnitude of analytic gradient = 0.0594819580 Magnitude of difference = 0.0604282707 Angle between gradients (degrees)= 106.8620 Pt 86 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293734 at pt 1 Maximum DWI gradient std dev = 1.879251102 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860717 -0.686474 0.464396 2 6 0 1.811403 -1.375747 -0.041127 3 6 0 0.664413 -0.693772 -0.632487 4 6 0 0.663737 0.769734 -0.632015 5 6 0 1.810814 1.452107 -0.041358 6 6 0 2.860489 0.763265 0.464121 7 1 0 3.727533 -1.193033 0.887757 8 1 0 1.792908 -2.465572 -0.040639 9 1 0 1.792214 2.541937 -0.041330 10 1 0 3.727295 1.270200 0.886970 11 6 0 -0.468111 1.456155 -0.983714 12 1 0 -1.172219 1.128147 -1.742775 13 1 0 -0.585140 2.508738 -0.752957 14 16 0 -1.716348 -0.061355 0.297344 15 8 0 -3.027758 -0.062959 -0.259748 16 8 0 -1.320460 -0.062122 1.664246 17 6 0 -0.466828 -1.380690 -0.985132 18 1 0 -1.168691 -1.053619 -1.746069 19 1 0 -0.584357 -2.432745 -0.753281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353407 0.000000 3 C 2.454986 1.459583 0.000000 4 C 2.854711 2.503871 1.463507 0.000000 5 C 2.435490 2.827854 2.503691 1.459553 0.000000 6 C 1.449739 2.435412 2.854516 2.455051 1.353451 7 H 1.089591 2.137233 3.455881 3.943223 3.396150 8 H 2.135525 1.089983 2.182444 3.477350 3.917721 9 H 3.438036 3.917731 3.477243 2.182446 1.089988 10 H 2.181307 3.396033 3.942992 3.455888 2.137237 11 C 4.215326 3.755572 2.455231 1.369652 2.466080 12 H 4.942573 4.250540 2.815199 2.175542 3.449385 13 H 4.854406 4.619453 3.439763 2.144401 2.713566 14 S 4.622575 3.779843 2.632975 2.686861 3.853072 15 O 5.965508 5.018833 3.764171 3.802512 5.074928 16 O 4.394507 3.800325 3.100594 3.146718 3.873868 17 C 3.695351 2.466070 1.369642 2.455034 3.755410 18 H 4.610540 3.448413 2.174816 2.814876 4.249960 19 H 4.049782 2.713683 2.144305 3.439233 4.619065 6 7 8 9 10 6 C 0.000000 7 H 2.181361 0.000000 8 H 3.438009 2.494805 0.000000 9 H 2.135502 4.307977 5.007509 0.000000 10 H 1.089558 2.463233 4.307935 2.494713 0.000000 11 C 3.695389 5.303210 4.624018 2.678820 4.597332 12 H 4.611536 6.026205 4.960248 3.698862 5.562461 13 H 4.049730 5.915590 5.559341 2.481799 4.777073 14 S 4.653520 5.591523 4.267244 4.381990 5.635064 15 O 5.989832 6.944623 5.390675 5.483185 6.980187 16 O 4.427403 5.231074 4.286755 4.402141 5.278169 17 C 4.215200 4.597346 2.678701 4.623963 5.303079 18 H 4.941690 5.561429 3.697726 4.959951 6.025256 19 H 4.854227 4.777268 2.482000 5.558995 5.915452 11 12 13 14 15 11 C 0.000000 12 H 1.086062 0.000000 13 H 1.083917 1.797340 0.000000 14 S 2.345643 2.423443 2.998024 0.000000 15 O 3.063270 2.657278 3.580959 1.424833 0.000000 16 O 3.169125 3.611994 3.604565 1.423077 2.572279 17 C 2.836845 2.714013 3.898148 2.224115 2.970010 18 H 2.714952 2.181771 3.743954 2.336675 2.578116 19 H 3.897455 3.742277 4.941484 2.829965 3.439428 16 17 18 19 16 O 0.000000 17 C 3.080018 0.000000 18 H 3.554764 1.085640 0.000000 19 H 3.464987 1.083692 1.796960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0436900 0.7293843 0.6735579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0654227888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000496 -0.000107 -0.000552 Rot= 1.000000 -0.000045 0.000106 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584160311161E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002624769 0.005098669 0.001286214 2 6 -0.005575884 0.000369768 -0.004009617 3 6 0.024302626 0.011634895 0.002514814 4 6 0.015720463 -0.010497276 0.002958544 5 6 -0.004523401 -0.000161591 -0.003149734 6 6 0.002198790 -0.004981320 0.001060410 7 1 -0.000143847 0.000060106 0.000051395 8 1 0.000035760 0.000062557 0.000078153 9 1 -0.000016178 -0.000060405 0.000057602 10 1 -0.000076656 -0.000028470 0.000063972 11 6 -0.014234877 -0.002384192 0.002208146 12 1 0.001466658 0.002601258 -0.003623601 13 1 -0.000345298 -0.000133343 0.000373090 14 16 -0.001712470 0.006350264 0.002072635 15 8 -0.003361248 -0.000542086 0.001094461 16 8 -0.001502214 -0.000682935 0.002838239 17 6 -0.018174223 -0.001522936 0.003919950 18 1 0.002539960 -0.003479125 -0.009040231 19 1 0.000777270 -0.001703837 -0.000754443 ------------------------------------------------------------------- Cartesian Forces: Max 0.024302626 RMS 0.005924166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012687377 Magnitude of corrector gradient = 0.0075464190 Magnitude of analytic gradient = 0.0447264727 Magnitude of difference = 0.0470308877 Angle between gradients (degrees)= 103.2306 Pt 86 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001261844 at pt -1 Maximum DWI gradient std dev = 1.686718360 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859464 -0.686959 0.463008 2 6 0 1.809757 -1.375544 -0.040920 3 6 0 0.658114 -0.694158 -0.628301 4 6 0 0.659785 0.770592 -0.628910 5 6 0 1.809873 1.452016 -0.041448 6 6 0 2.859615 0.763452 0.462999 7 1 0 3.727210 -1.193548 0.884671 8 1 0 1.791214 -2.465386 -0.042303 9 1 0 1.791633 2.541902 -0.042853 10 1 0 3.727222 1.270019 0.884650 11 6 0 -0.474113 1.453201 -0.975231 12 1 0 -1.176524 1.122813 -1.735139 13 1 0 -0.593236 2.505516 -0.744288 14 16 0 -1.708317 -0.062969 0.290331 15 8 0 -3.022467 -0.062533 -0.261051 16 8 0 -1.318288 -0.061345 1.658996 17 6 0 -0.473969 -1.375906 -0.974385 18 1 0 -1.183895 -1.043388 -1.723563 19 1 0 -0.597110 -2.425794 -0.738702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352767 0.000000 3 C 2.457020 1.461364 0.000000 4 C 2.855753 2.504809 1.464752 0.000000 5 C 2.435432 2.827561 2.505396 1.460190 0.000000 6 C 1.450411 2.435455 2.856951 2.455925 1.352976 7 H 1.089686 2.136930 3.458009 3.944347 3.396011 8 H 2.135252 1.090000 2.182786 3.477901 3.917446 9 H 3.438270 3.917489 3.478463 2.182220 1.090040 10 H 2.181868 3.395933 3.945432 3.456799 2.137056 11 C 4.214446 3.753771 2.452234 1.368071 2.467498 12 H 4.939264 4.246180 2.809337 2.172518 3.448991 13 H 4.854956 4.618629 3.437622 2.143206 2.716391 14 S 4.613437 3.769539 2.615775 2.673525 3.844856 15 O 5.959134 5.012269 3.752399 3.793204 5.068885 16 O 4.390375 3.794931 3.088422 3.136783 3.868742 17 C 3.694932 2.467136 1.366077 2.451981 3.752793 18 H 4.610520 3.450155 2.171304 2.808549 4.244904 19 H 4.051612 2.717155 2.141574 3.436383 4.617049 6 7 8 9 10 6 C 0.000000 7 H 2.181829 0.000000 8 H 3.438343 2.494982 0.000000 9 H 2.135265 4.308172 5.007288 0.000000 10 H 1.089560 2.463567 4.308203 2.494886 0.000000 11 C 3.695674 5.302418 4.621405 2.681083 4.598253 12 H 4.609921 6.022918 4.954627 3.699677 5.561627 13 H 4.051482 5.916320 5.557720 2.486149 4.779775 14 S 4.645297 5.583583 4.257813 4.375616 5.628068 15 O 5.983760 6.939021 5.384521 5.477796 6.974713 16 O 4.423299 5.228625 4.282854 4.398272 5.275350 17 C 4.213753 4.597744 2.680820 4.620599 5.301598 18 H 4.939201 5.562769 3.701350 4.953066 6.022766 19 H 4.854310 4.780535 2.488098 5.555925 5.915586 11 12 13 14 15 11 C 0.000000 12 H 1.086277 0.000000 13 H 1.083925 1.798299 0.000000 14 S 2.328878 2.406535 2.985122 0.000000 15 O 3.049853 2.643007 3.567851 1.425136 0.000000 16 O 3.153669 3.597566 3.590300 1.423155 2.567257 17 C 2.829107 2.704797 3.890066 2.201573 2.954426 18 H 2.701249 2.166244 3.728616 2.300437 2.545852 19 H 3.888145 3.731115 4.931315 2.806534 3.419869 16 17 18 19 16 O 0.000000 17 C 3.061967 0.000000 18 H 3.524795 1.084358 0.000000 19 H 3.443788 1.083039 1.795916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559505 0.7323864 0.6753519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4470489578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000497 0.000107 0.000553 Rot= 1.000000 0.000046 -0.000107 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663778774162E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003326637 0.006578701 0.001566359 2 6 -0.007862318 0.000363906 -0.005211798 3 6 0.032702270 0.015879835 0.004134882 4 6 0.020650311 -0.013952846 0.004372757 5 6 -0.006183795 -0.000067244 -0.004035854 6 6 0.002783431 -0.006442073 0.001277939 7 1 -0.000195962 0.000092833 0.000023318 8 1 0.000051503 0.000073308 0.000099166 9 1 -0.000008133 -0.000067496 0.000072346 10 1 -0.000091516 -0.000052099 0.000052653 11 6 -0.018477594 -0.001729331 0.002450731 12 1 0.001627421 0.003383996 -0.004675622 13 1 -0.000472838 -0.000054278 0.000409457 14 16 -0.002185078 0.007821968 0.003463340 15 8 -0.003884709 -0.000622448 0.000868874 16 8 -0.001327288 -0.000743875 0.003346556 17 6 -0.024227168 -0.003436925 0.005005312 18 1 0.002792660 -0.004466322 -0.012190520 19 1 0.000982166 -0.002559612 -0.001029896 ------------------------------------------------------------------- Cartesian Forces: Max 0.032702270 RMS 0.007873544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027665435 Magnitude of corrector gradient = 0.0030225429 Magnitude of analytic gradient = 0.0594439545 Magnitude of difference = 0.0603863536 Angle between gradients (degrees)= 106.7884 Pt 86 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293695 at pt 1 Maximum DWI gradient std dev = 1.875843640 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860747 -0.686468 0.464428 2 6 0 1.811475 -1.375750 -0.041170 3 6 0 0.664450 -0.693785 -0.632501 4 6 0 0.663775 0.769727 -0.632023 5 6 0 1.810858 1.452109 -0.041384 6 6 0 2.860509 0.763277 0.464159 7 1 0 3.727552 -1.193018 0.887827 8 1 0 1.793016 -2.465576 -0.040741 9 1 0 1.792266 2.541939 -0.041398 10 1 0 3.727294 1.270216 0.887046 11 6 0 -0.468144 1.456062 -0.983666 12 1 0 -1.172212 1.127997 -1.742748 13 1 0 -0.585243 2.508642 -0.752933 14 16 0 -1.716334 -0.061330 0.297288 15 8 0 -3.027812 -0.062966 -0.259661 16 8 0 -1.320573 -0.062141 1.664224 17 6 0 -0.466818 -1.380634 -0.985138 18 1 0 -1.168764 -1.053439 -1.745953 19 1 0 -0.584412 -2.432691 -0.753348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353407 0.000000 3 C 2.455001 1.459594 0.000000 4 C 2.854715 2.503876 1.463512 0.000000 5 C 2.435493 2.827859 2.503704 1.459554 0.000000 6 C 1.449745 2.435419 2.854535 2.455055 1.353452 7 H 1.089591 2.137235 3.455897 3.943227 3.396152 8 H 2.135526 1.089982 2.182449 3.477353 3.917726 9 H 3.438041 3.917736 3.477252 2.182445 1.089988 10 H 2.181312 3.396039 3.943010 3.455894 2.137239 11 C 4.215321 3.755545 2.455184 1.369653 2.466122 12 H 4.942537 4.250472 2.815114 2.175527 3.449405 13 H 4.854436 4.619455 3.439735 2.144410 2.713644 14 S 4.622597 3.779906 2.632991 2.686856 3.853087 15 O 5.965584 5.018948 3.764272 3.802611 5.075020 16 O 4.394625 3.800482 3.100683 3.146807 3.874005 17 C 3.695375 2.466114 1.369628 2.454992 3.755385 18 H 4.610576 3.448477 2.174810 2.814778 4.249879 19 H 4.049864 2.713780 2.144308 3.439211 4.619078 6 7 8 9 10 6 C 0.000000 7 H 2.181364 0.000000 8 H 3.438016 2.494809 0.000000 9 H 2.135503 4.307981 5.007515 0.000000 10 H 1.089557 2.463234 4.307941 2.494718 0.000000 11 C 3.695413 5.303204 4.623981 2.678890 4.597368 12 H 4.611540 6.026170 4.960159 3.698912 5.562481 13 H 4.049793 5.915622 5.559333 2.481922 4.777154 14 S 4.653527 5.591543 4.267341 4.382008 5.635061 15 O 5.989902 6.944688 5.390811 5.483276 6.980241 16 O 4.427518 5.231179 4.286938 4.402289 5.278270 17 C 4.215201 4.597383 2.678774 4.623925 5.303079 18 H 4.941669 5.561491 3.697840 4.959834 6.025233 19 H 4.854278 4.777372 2.482148 5.558994 5.915507 11 12 13 14 15 11 C 0.000000 12 H 1.086069 0.000000 13 H 1.083916 1.797344 0.000000 14 S 2.345485 2.423286 2.997847 0.000000 15 O 3.063255 2.657291 3.580870 1.424840 0.000000 16 O 3.169053 3.611911 3.604482 1.423075 2.572159 17 C 2.836697 2.713814 3.898001 2.224066 2.970060 18 H 2.714691 2.181442 3.743662 2.336439 2.578015 19 H 3.897302 3.742048 4.941333 2.829918 3.439408 16 17 18 19 16 O 0.000000 17 C 3.080007 0.000000 18 H 3.554578 1.085645 0.000000 19 H 3.464981 1.083687 1.796960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0437643 0.7293666 0.6735462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0654601871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000500 -0.000108 -0.000556 Rot= 1.000000 -0.000049 0.000108 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584204212402E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002625404 0.005106867 0.001284929 2 6 -0.005589903 0.000371475 -0.004014156 3 6 0.024335446 0.011654569 0.002522199 4 6 0.015739492 -0.010514105 0.002967762 5 6 -0.004534181 -0.000162216 -0.003152755 6 6 0.002199194 -0.004990137 0.001059491 7 1 -0.000144201 0.000060080 0.000050633 8 1 0.000035195 0.000062731 0.000078432 9 1 -0.000016508 -0.000060538 0.000057758 10 1 -0.000076822 -0.000028588 0.000063402 11 6 -0.014254131 -0.002378202 0.002210346 12 1 0.001469484 0.002607231 -0.003630219 13 1 -0.000344727 -0.000132768 0.000374220 14 16 -0.001713725 0.006351619 0.002079524 15 8 -0.003360777 -0.000541522 0.001084407 16 8 -0.001491050 -0.000681854 0.002846029 17 6 -0.018204911 -0.001530428 0.003927966 18 1 0.002547361 -0.003487628 -0.009055199 19 1 0.000779361 -0.001706585 -0.000754770 ------------------------------------------------------------------- Cartesian Forces: Max 0.024335446 RMS 0.005932771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012691688 Magnitude of corrector gradient = 0.0075053328 Magnitude of analytic gradient = 0.0447914374 Magnitude of difference = 0.0470705415 Angle between gradients (degrees)= 103.1564 Pt 86 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001261516 at pt -1 Maximum DWI gradient std dev = 1.686482236 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859457 -0.686959 0.462999 2 6 0 1.809737 -1.375543 -0.040910 3 6 0 0.658107 -0.694153 -0.628295 4 6 0 0.659777 0.770592 -0.628906 5 6 0 1.809861 1.452015 -0.041442 6 6 0 2.859610 0.763448 0.462989 7 1 0 3.727205 -1.193552 0.884652 8 1 0 1.791186 -2.465384 -0.042278 9 1 0 1.791619 2.541901 -0.042836 10 1 0 3.727222 1.270015 0.884630 11 6 0 -0.474115 1.453219 -0.975235 12 1 0 -1.176521 1.122854 -1.735154 13 1 0 -0.593219 2.505535 -0.744285 14 16 0 -1.708314 -0.062975 0.290339 15 8 0 -3.022450 -0.062532 -0.261073 16 8 0 -1.318259 -0.061339 1.658998 17 6 0 -0.473983 -1.375915 -0.974373 18 1 0 -1.183874 -1.043437 -1.723600 19 1 0 -0.597104 -2.425803 -0.738676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352769 0.000000 3 C 2.457014 1.461357 0.000000 4 C 2.855749 2.504803 1.464745 0.000000 5 C 2.435431 2.827559 2.505388 1.460186 0.000000 6 C 1.450407 2.435453 2.856942 2.455921 1.352978 7 H 1.089686 2.136931 3.458002 3.944342 3.396011 8 H 2.135253 1.090000 2.182784 3.477896 3.917444 9 H 3.438268 3.917487 3.478456 2.182219 1.090039 10 H 2.181865 3.395932 3.945423 3.456795 2.137056 11 C 4.214448 3.753776 2.452243 1.368077 2.467491 12 H 4.939273 4.246196 2.809361 2.172525 3.448983 13 H 4.854948 4.618625 3.437625 2.143207 2.716373 14 S 4.613425 3.769514 2.615764 2.673518 3.844844 15 O 5.959112 5.012235 3.752372 3.793178 5.068858 16 O 4.390344 3.794888 3.088395 3.136757 3.868705 17 C 3.694931 2.467129 1.366088 2.451989 3.752798 18 H 4.610512 3.450137 2.171310 2.808577 4.244925 19 H 4.051594 2.717132 2.141577 3.436385 4.617044 6 7 8 9 10 6 C 0.000000 7 H 2.181827 0.000000 8 H 3.438340 2.494981 0.000000 9 H 2.135266 4.308171 5.007286 0.000000 10 H 1.089560 2.463567 4.308202 2.494884 0.000000 11 C 3.695672 5.302421 4.621411 2.681072 4.598249 12 H 4.609920 6.022927 4.954651 3.699661 5.561621 13 H 4.051469 5.916311 5.557718 2.486122 4.779758 14 S 4.645289 5.583572 4.257781 4.375605 5.628063 15 O 5.983740 6.939002 5.384483 5.477770 6.974697 16 O 4.423268 5.228597 4.282805 4.398232 5.275323 17 C 4.213754 4.597740 2.680808 4.620606 5.301600 18 H 4.939208 5.562753 3.701319 4.953098 6.022773 19 H 4.854297 4.780511 2.488065 5.555923 5.915572 11 12 13 14 15 11 C 0.000000 12 H 1.086275 0.000000 13 H 1.083925 1.798297 0.000000 14 S 2.328898 2.406577 2.985151 0.000000 15 O 3.049843 2.643011 3.567860 1.425135 0.000000 16 O 3.153672 3.597592 3.590306 1.423156 2.567283 17 C 2.829134 2.704846 3.890091 2.201563 2.954397 18 H 2.701314 2.166334 3.728690 2.300498 2.545884 19 H 3.888174 3.731174 4.931343 2.806531 3.419863 16 17 18 19 16 O 0.000000 17 C 3.061953 0.000000 18 H 3.524847 1.084357 0.000000 19 H 3.443776 1.083041 1.795916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559429 0.7323926 0.6753561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4472609267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000501 0.000108 0.000557 Rot= 1.000000 0.000049 -0.000109 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663583192340E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003326408 0.006576933 0.001566541 2 6 -0.007858664 0.000363871 -0.005210889 3 6 0.032693564 0.015875148 0.004132709 4 6 0.020645661 -0.013949363 0.004370521 5 6 -0.006181093 -0.000067441 -0.004035342 6 6 0.002783275 -0.006440213 0.001278047 7 1 -0.000195887 0.000092810 0.000023516 8 1 0.000051616 0.000073283 0.000099072 9 1 -0.000008084 -0.000067488 0.000072277 10 1 -0.000091496 -0.000052046 0.000052798 11 6 -0.018475191 -0.001733814 0.002453207 12 1 0.001627028 0.003382540 -0.004674476 13 1 -0.000473212 -0.000054728 0.000409654 14 16 -0.002179916 0.007821996 0.003455771 15 8 -0.003884672 -0.000622642 0.000871953 16 8 -0.001330429 -0.000744196 0.003344271 17 6 -0.024221766 -0.003431855 0.005006929 18 1 0.002791362 -0.004464336 -0.012187165 19 1 0.000981498 -0.002558458 -0.001029392 ------------------------------------------------------------------- Cartesian Forces: Max 0.032693564 RMS 0.007871592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027632043 Magnitude of corrector gradient = 0.0030169793 Magnitude of analytic gradient = 0.0594292199 Magnitude of difference = 0.0603674602 Angle between gradients (degrees)= 106.7418 Pt 86 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293683 at pt 1 Maximum DWI gradient std dev = 1.874490904 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860765 -0.686463 0.464446 2 6 0 1.811518 -1.375751 -0.041197 3 6 0 0.664470 -0.693791 -0.632503 4 6 0 0.663795 0.769722 -0.632020 5 6 0 1.810882 1.452111 -0.041400 6 6 0 2.860520 0.763284 0.464182 7 1 0 3.727564 -1.193009 0.887862 8 1 0 1.793084 -2.465577 -0.040812 9 1 0 1.792299 2.541941 -0.041445 10 1 0 3.727292 1.270226 0.887089 11 6 0 -0.468164 1.456013 -0.983634 12 1 0 -1.172204 1.127924 -1.742736 13 1 0 -0.585297 2.508591 -0.752913 14 16 0 -1.716323 -0.061318 0.297251 15 8 0 -3.027841 -0.062969 -0.259613 16 8 0 -1.320637 -0.062153 1.664209 17 6 0 -0.466813 -1.380606 -0.985139 18 1 0 -1.168796 -1.053349 -1.745896 19 1 0 -0.584438 -2.432664 -0.753384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353408 0.000000 3 C 2.455008 1.459599 0.000000 4 C 2.854714 2.503876 1.463514 0.000000 5 C 2.435494 2.827862 2.503709 1.459554 0.000000 6 C 1.449747 2.435423 2.854544 2.455057 1.353453 7 H 1.089592 2.137237 3.455904 3.943227 3.396153 8 H 2.135527 1.089982 2.182451 3.477353 3.917729 9 H 3.438043 3.917739 3.477256 2.182444 1.089988 10 H 2.181314 3.396042 3.943020 3.455896 2.137241 11 C 4.215318 3.755532 2.455160 1.369656 2.466145 12 H 4.942519 4.250437 2.815073 2.175520 3.449412 13 H 4.854449 4.619456 3.439720 2.144414 2.713683 14 S 4.622607 3.779939 2.632991 2.686844 3.853093 15 O 5.965626 5.019013 3.764325 3.802662 5.075070 16 O 4.394692 3.800572 3.100726 3.146848 3.874082 17 C 3.695390 2.466139 1.369623 2.454969 3.755372 18 H 4.610594 3.448508 2.174808 2.814728 4.249837 19 H 4.049908 2.713831 2.144309 3.439199 4.619086 6 7 8 9 10 6 C 0.000000 7 H 2.181364 0.000000 8 H 3.438020 2.494810 0.000000 9 H 2.135504 4.307982 5.007518 0.000000 10 H 1.089557 2.463235 4.307945 2.494721 0.000000 11 C 3.695427 5.303201 4.623962 2.678927 4.597388 12 H 4.611541 6.026152 4.960114 3.698934 5.562490 13 H 4.049824 5.915637 5.559329 2.481987 4.777194 14 S 4.653528 5.591552 4.267399 4.382020 5.635057 15 O 5.989939 6.944724 5.390893 5.483330 6.980270 16 O 4.427582 5.231241 4.287051 4.402378 5.278327 17 C 4.215203 4.597404 2.678816 4.623907 5.303081 18 H 4.941658 5.561522 3.697896 4.959772 6.025221 19 H 4.854306 4.777426 2.482228 5.558995 5.915536 11 12 13 14 15 11 C 0.000000 12 H 1.086072 0.000000 13 H 1.083916 1.797346 0.000000 14 S 2.345391 2.423203 2.997749 0.000000 15 O 3.063243 2.657305 3.580823 1.424844 0.000000 16 O 3.169007 3.611868 3.604432 1.423075 2.572088 17 C 2.836619 2.713715 3.897925 2.224033 2.970087 18 H 2.714558 2.181278 3.743515 2.336314 2.577971 19 H 3.897222 3.741934 4.941256 2.829891 3.439401 16 17 18 19 16 O 0.000000 17 C 3.079997 0.000000 18 H 3.554482 1.085646 0.000000 19 H 3.464978 1.083685 1.796959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0438091 0.7293577 0.6735398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0655418796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000504 -0.000109 -0.000560 Rot= 1.000000 -0.000051 0.000110 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584190258274E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002626017 0.005111341 0.001284160 2 6 -0.005597877 0.000372508 -0.004016275 3 6 0.024354646 0.011665905 0.002525557 4 6 0.015750760 -0.010523669 0.002971995 5 6 -0.004540369 -0.000162705 -0.003154003 6 6 0.002199628 -0.004995062 0.001058821 7 1 -0.000144396 0.000060061 0.000050238 8 1 0.000034799 0.000062833 0.000078761 9 1 -0.000016771 -0.000060622 0.000058017 10 1 -0.000076907 -0.000028651 0.000063084 11 6 -0.014265781 -0.002376186 0.002212579 12 1 0.001470965 0.002610375 -0.003633993 13 1 -0.000344661 -0.000132616 0.000375081 14 16 -0.001713348 0.006352526 0.002082033 15 8 -0.003360467 -0.000541281 0.001078690 16 8 -0.001484840 -0.000681327 0.002849888 17 6 -0.018222824 -0.001533307 0.003933683 18 1 0.002551127 -0.003492096 -0.009063609 19 1 0.000780300 -0.001708025 -0.000754706 ------------------------------------------------------------------- Cartesian Forces: Max 0.024354646 RMS 0.005937752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012689353 Magnitude of corrector gradient = 0.0074732563 Magnitude of analytic gradient = 0.0448290469 Magnitude of difference = 0.0470909591 Angle between gradients (degrees)= 103.1176 Pt 86 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001261018 at pt -1 Maximum DWI gradient std dev = 1.686324282 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859452 -0.686959 0.462995 2 6 0 1.809724 -1.375542 -0.040904 3 6 0 0.658104 -0.694149 -0.628293 4 6 0 0.659775 0.770591 -0.628905 5 6 0 1.809853 1.452015 -0.041439 6 6 0 2.859608 0.763445 0.462983 7 1 0 3.727202 -1.193555 0.884643 8 1 0 1.791168 -2.465384 -0.042260 9 1 0 1.791611 2.541901 -0.042825 10 1 0 3.727222 1.270012 0.884619 11 6 0 -0.474116 1.453227 -0.975237 12 1 0 -1.176518 1.122876 -1.735165 13 1 0 -0.593211 2.505544 -0.744283 14 16 0 -1.708313 -0.062978 0.290344 15 8 0 -3.022441 -0.062531 -0.261085 16 8 0 -1.318243 -0.061337 1.659000 17 6 0 -0.473992 -1.375918 -0.974366 18 1 0 -1.183860 -1.043465 -1.723626 19 1 0 -0.597102 -2.425807 -0.738660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352771 0.000000 3 C 2.457009 1.461353 0.000000 4 C 2.855745 2.504799 1.464741 0.000000 5 C 2.435430 2.827557 2.505383 1.460184 0.000000 6 C 1.450404 2.435452 2.856936 2.455919 1.352980 7 H 1.089686 2.136931 3.457997 3.944338 3.396011 8 H 2.135254 1.090000 2.182783 3.477892 3.917443 9 H 3.438266 3.917485 3.478452 2.182219 1.090039 10 H 2.181863 3.395931 3.945417 3.456792 2.137057 11 C 4.214450 3.753777 2.452247 1.368081 2.467488 12 H 4.939278 4.246206 2.809374 2.172530 3.448979 13 H 4.854943 4.618622 3.437626 2.143209 2.716363 14 S 4.613419 3.769501 2.615759 2.673517 3.844838 15 O 5.959100 5.012216 3.752359 3.793165 5.068843 16 O 4.390327 3.794864 3.088383 3.136745 3.868684 17 C 3.694932 2.467126 1.366096 2.451994 3.752800 18 H 4.610507 3.450126 2.171314 2.808594 4.244937 19 H 4.051585 2.717119 2.141580 3.436386 4.617040 6 7 8 9 10 6 C 0.000000 7 H 2.181826 0.000000 8 H 3.438338 2.494980 0.000000 9 H 2.135267 4.308171 5.007284 0.000000 10 H 1.089560 2.463567 4.308201 2.494884 0.000000 11 C 3.695672 5.302422 4.621414 2.681067 4.598247 12 H 4.609920 6.022932 4.954664 3.699653 5.561617 13 H 4.051463 5.916307 5.557716 2.486109 4.779749 14 S 4.645285 5.583566 4.257762 4.375598 5.628060 15 O 5.983729 6.938990 5.384461 5.477755 6.974688 16 O 4.423252 5.228581 4.282775 4.398209 5.275308 17 C 4.213756 4.597738 2.680803 4.620609 5.301601 18 H 4.939212 5.562743 3.701301 4.953116 6.022777 19 H 4.854289 4.780498 2.488046 5.555921 5.915564 11 12 13 14 15 11 C 0.000000 12 H 1.086273 0.000000 13 H 1.083925 1.798295 0.000000 14 S 2.328909 2.406604 2.985165 0.000000 15 O 3.049835 2.643016 3.567863 1.425135 0.000000 16 O 3.153674 3.597611 3.590308 1.423157 2.567298 17 C 2.829146 2.704872 3.890103 2.201557 2.954379 18 H 2.701350 2.166385 3.728732 2.300539 2.545907 19 H 3.888187 3.731206 4.931355 2.806528 3.419857 16 17 18 19 16 O 0.000000 17 C 3.061944 0.000000 18 H 3.524882 1.084356 0.000000 19 H 3.443768 1.083042 1.795915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559389 0.7323958 0.6753585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4473697422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000505 0.000109 0.000561 Rot= 1.000000 0.000051 -0.000110 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663425662390E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003326131 0.006575784 0.001566595 2 6 -0.007856279 0.000363921 -0.005210377 3 6 0.032687373 0.015872007 0.004131461 4 6 0.020642299 -0.013947088 0.004369291 5 6 -0.006179327 -0.000067632 -0.004035100 6 6 0.002783059 -0.006438994 0.001278089 7 1 -0.000195843 0.000092793 0.000023624 8 1 0.000051693 0.000073271 0.000098971 9 1 -0.000008045 -0.000067487 0.000072192 10 1 -0.000091488 -0.000052011 0.000052880 11 6 -0.018473709 -0.001736888 0.002455168 12 1 0.001626838 0.003381630 -0.004673795 13 1 -0.000473428 -0.000055025 0.000409837 14 16 -0.002175821 0.007821868 0.003450074 15 8 -0.003884471 -0.000622738 0.000873924 16 8 -0.001332361 -0.000744363 0.003342778 17 6 -0.024218283 -0.003428293 0.005008392 18 1 0.002790600 -0.004463071 -0.012185026 19 1 0.000981062 -0.002557683 -0.001028978 ------------------------------------------------------------------- Cartesian Forces: Max 0.032687373 RMS 0.007870267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027605912 Magnitude of corrector gradient = 0.0030152870 Magnitude of analytic gradient = 0.0594192166 Magnitude of difference = 0.0603555924 Angle between gradients (degrees)= 106.7153 Pt 86 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293671 at pt 1 Maximum DWI gradient std dev = 1.873622641 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860775 -0.686460 0.464456 2 6 0 1.811543 -1.375752 -0.041214 3 6 0 0.664480 -0.693795 -0.632502 4 6 0 0.663804 0.769720 -0.632015 5 6 0 1.810896 1.452112 -0.041408 6 6 0 2.860525 0.763288 0.464197 7 1 0 3.727572 -1.193003 0.887880 8 1 0 1.793127 -2.465578 -0.040859 9 1 0 1.792319 2.541942 -0.041474 10 1 0 3.727291 1.270232 0.887115 11 6 0 -0.468172 1.455990 -0.983616 12 1 0 -1.172200 1.127889 -1.742728 13 1 0 -0.585321 2.508568 -0.752902 14 16 0 -1.716318 -0.061312 0.297230 15 8 0 -3.027858 -0.062971 -0.259589 16 8 0 -1.320674 -0.062159 1.664200 17 6 0 -0.466807 -1.380594 -0.985143 18 1 0 -1.168811 -1.053304 -1.745867 19 1 0 -0.584446 -2.432654 -0.753409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353408 0.000000 3 C 2.455011 1.459602 0.000000 4 C 2.854714 2.503876 1.463515 0.000000 5 C 2.435495 2.827864 2.503713 1.459554 0.000000 6 C 1.449748 2.435425 2.854550 2.455057 1.353453 7 H 1.089592 2.137237 3.455908 3.943227 3.396153 8 H 2.135527 1.089982 2.182453 3.477354 3.917730 9 H 3.438044 3.917741 3.477259 2.182443 1.089988 10 H 2.181315 3.396044 3.943025 3.455897 2.137242 11 C 4.215316 3.755527 2.455149 1.369657 2.466156 12 H 4.942510 4.250421 2.815054 2.175517 3.449416 13 H 4.854456 4.619458 3.439714 2.144416 2.713702 14 S 4.622613 3.779960 2.632990 2.686836 3.853098 15 O 5.965649 5.019051 3.764354 3.802688 5.075098 16 O 4.394730 3.800624 3.100748 3.146868 3.874125 17 C 3.695397 2.466151 1.369620 2.454960 3.755368 18 H 4.610603 3.448524 2.174807 2.814704 4.249817 19 H 4.049930 2.713858 2.144310 3.439195 4.619093 6 7 8 9 10 6 C 0.000000 7 H 2.181365 0.000000 8 H 3.438022 2.494811 0.000000 9 H 2.135504 4.307983 5.007520 0.000000 10 H 1.089557 2.463235 4.307947 2.494723 0.000000 11 C 3.695433 5.303200 4.623955 2.678944 4.597396 12 H 4.611542 6.026143 4.960093 3.698943 5.562494 13 H 4.049838 5.915644 5.559330 2.482018 4.777212 14 S 4.653529 5.591559 4.267435 4.382030 5.635056 15 O 5.989960 6.944745 5.390942 5.483361 6.980286 16 O 4.427617 5.231277 4.287120 4.402430 5.278359 17 C 4.215205 4.597414 2.678836 4.623900 5.303082 18 H 4.941653 5.561538 3.697924 4.959742 6.025216 19 H 4.854321 4.777453 2.482270 5.558999 5.915552 11 12 13 14 15 11 C 0.000000 12 H 1.086073 0.000000 13 H 1.083916 1.797347 0.000000 14 S 2.345344 2.423158 2.997702 0.000000 15 O 3.063241 2.657314 3.580804 1.424846 0.000000 16 O 3.168985 3.611844 3.604409 1.423074 2.572050 17 C 2.836585 2.713670 3.897892 2.224020 2.970108 18 H 2.714494 2.181198 3.743444 2.336249 2.577953 19 H 3.897187 3.741882 4.941223 2.829884 3.439407 16 17 18 19 16 O 0.000000 17 C 3.079996 0.000000 18 H 3.554432 1.085647 0.000000 19 H 3.464983 1.083684 1.796959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0438308 0.7293526 0.6735358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0655133817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000507 -0.000110 -0.000563 Rot= 1.000000 -0.000053 0.000111 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584200790621E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002626388 0.005113544 0.001283701 2 6 -0.005601986 0.000373048 -0.004016994 3 6 0.024364330 0.011671503 0.002526668 4 6 0.015756526 -0.010528320 0.002973599 5 6 -0.004543603 -0.000162972 -0.003154283 6 6 0.002199910 -0.004997570 0.001058369 7 1 -0.000144495 0.000060044 0.000050043 8 1 0.000034539 0.000062884 0.000079039 9 1 -0.000016953 -0.000060666 0.000058257 10 1 -0.000076946 -0.000028685 0.000062914 11 6 -0.014271380 -0.002375169 0.002213389 12 1 0.001471731 0.002611957 -0.003635865 13 1 -0.000344620 -0.000132555 0.000375513 14 16 -0.001714139 0.006352876 0.002084317 15 8 -0.003360370 -0.000541179 0.001075329 16 8 -0.001481308 -0.000681073 0.002852101 17 6 -0.018231513 -0.001534601 0.003936289 18 1 0.002553099 -0.003494372 -0.009067716 19 1 0.000780789 -0.001708695 -0.000754669 ------------------------------------------------------------------- Cartesian Forces: Max 0.024364330 RMS 0.005940215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012690238 Magnitude of corrector gradient = 0.0074597782 Magnitude of analytic gradient = 0.0448476398 Magnitude of difference = 0.0471022275 Angle between gradients (degrees)= 103.1006 Pt 86 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001260888 at pt -1 Maximum DWI gradient std dev = 1.686254898 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859450 -0.686960 0.462992 2 6 0 1.809718 -1.375542 -0.040900 3 6 0 0.658102 -0.694147 -0.628292 4 6 0 0.659773 0.770591 -0.628906 5 6 0 1.809850 1.452014 -0.041437 6 6 0 2.859606 0.763444 0.462980 7 1 0 3.727199 -1.193556 0.884638 8 1 0 1.791156 -2.465383 -0.042249 9 1 0 1.791605 2.541900 -0.042818 10 1 0 3.727222 1.270011 0.884612 11 6 0 -0.474117 1.453231 -0.975239 12 1 0 -1.176518 1.122886 -1.735170 13 1 0 -0.593207 2.505548 -0.744283 14 16 0 -1.708312 -0.062980 0.290348 15 8 0 -3.022437 -0.062530 -0.261091 16 8 0 -1.318234 -0.061335 1.659002 17 6 0 -0.473997 -1.375920 -0.974362 18 1 0 -1.183855 -1.043478 -1.723636 19 1 0 -0.597103 -2.425808 -0.738651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352772 0.000000 3 C 2.457007 1.461351 0.000000 4 C 2.855744 2.504798 1.464739 0.000000 5 C 2.435430 2.827557 2.505380 1.460183 0.000000 6 C 1.450403 2.435451 2.856933 2.455918 1.352980 7 H 1.089686 2.136932 3.457994 3.944337 3.396011 8 H 2.135254 1.090000 2.182782 3.477891 3.917442 9 H 3.438266 3.917485 3.478449 2.182219 1.090039 10 H 2.181863 3.395931 3.945414 3.456791 2.137057 11 C 4.214451 3.753778 2.452249 1.368083 2.467487 12 H 4.939281 4.246210 2.809380 2.172532 3.448977 13 H 4.854941 4.618620 3.437626 2.143209 2.716359 14 S 4.613416 3.769493 2.615757 2.673517 3.844834 15 O 5.959093 5.012205 3.752351 3.793158 5.068834 16 O 4.390317 3.794850 3.088376 3.136739 3.868672 17 C 3.694932 2.467125 1.366099 2.451995 3.752801 18 H 4.610505 3.450122 2.171316 2.808601 4.244942 19 H 4.051580 2.717112 2.141581 3.436386 4.617038 6 7 8 9 10 6 C 0.000000 7 H 2.181825 0.000000 8 H 3.438337 2.494980 0.000000 9 H 2.135267 4.308171 5.007283 0.000000 10 H 1.089560 2.463567 4.308200 2.494883 0.000000 11 C 3.695672 5.302423 4.621415 2.681065 4.598247 12 H 4.609920 6.022935 4.954670 3.699650 5.561616 13 H 4.051460 5.916305 5.557715 2.486102 4.779745 14 S 4.645283 5.583562 4.257751 4.375593 5.628059 15 O 5.983723 6.938984 5.384447 5.477746 6.974682 16 O 4.423243 5.228572 4.282757 4.398195 5.275300 17 C 4.213756 4.597737 2.680800 4.620610 5.301601 18 H 4.939213 5.562739 3.701293 4.953125 6.022779 19 H 4.854285 4.780492 2.488036 5.555919 5.915560 11 12 13 14 15 11 C 0.000000 12 H 1.086273 0.000000 13 H 1.083925 1.798294 0.000000 14 S 2.328915 2.406617 2.985172 0.000000 15 O 3.049832 2.643017 3.567864 1.425134 0.000000 16 O 3.153675 3.597619 3.590310 1.423157 2.567307 17 C 2.829151 2.704883 3.890108 2.201553 2.954368 18 H 2.701366 2.166407 3.728750 2.300557 2.545914 19 H 3.888193 3.731220 4.931361 2.806525 3.419852 16 17 18 19 16 O 0.000000 17 C 3.061940 0.000000 18 H 3.524897 1.084355 0.000000 19 H 3.443763 1.083042 1.795915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559367 0.7323976 0.6753599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4474419433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000508 0.000110 0.000564 Rot= 1.000000 0.000053 -0.000111 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663364600251E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003326012 0.006575294 0.001566663 2 6 -0.007855174 0.000363907 -0.005210242 3 6 0.032684682 0.015870619 0.004131043 4 6 0.020640825 -0.013946098 0.004368873 5 6 -0.006178497 -0.000067680 -0.004035088 6 6 0.002782968 -0.006438450 0.001278160 7 1 -0.000195821 0.000092787 0.000023675 8 1 0.000051750 0.000073262 0.000098895 9 1 -0.000008010 -0.000067482 0.000072123 10 1 -0.000091484 -0.000051994 0.000052924 11 6 -0.018473017 -0.001738107 0.002455922 12 1 0.001626743 0.003381232 -0.004673465 13 1 -0.000473512 -0.000055139 0.000409881 14 16 -0.002174076 0.007821876 0.003447634 15 8 -0.003884440 -0.000622776 0.000874951 16 8 -0.001333364 -0.000744442 0.003342096 17 6 -0.024216736 -0.003426926 0.005008869 18 1 0.002790264 -0.004462523 -0.012184069 19 1 0.000980887 -0.002557360 -0.001028846 ------------------------------------------------------------------- Cartesian Forces: Max 0.032684682 RMS 0.007869689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027595512 Magnitude of corrector gradient = 0.0030134946 Magnitude of analytic gradient = 0.0594148498 Magnitude of difference = 0.0603498900 Angle between gradients (degrees)= 106.7003 Pt 86 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293667 at pt 1 Maximum DWI gradient std dev = 1.873232143 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860781 -0.686458 0.464461 2 6 0 1.811558 -1.375752 -0.041225 3 6 0 0.664486 -0.693797 -0.632501 4 6 0 0.663808 0.769718 -0.632011 5 6 0 1.810904 1.452113 -0.041412 6 6 0 2.860528 0.763291 0.464206 7 1 0 3.727577 -1.192999 0.887889 8 1 0 1.793153 -2.465578 -0.040888 9 1 0 1.792330 2.541943 -0.041491 10 1 0 3.727290 1.270236 0.887130 11 6 0 -0.468177 1.455978 -0.983604 12 1 0 -1.172196 1.127873 -1.742723 13 1 0 -0.585333 2.508556 -0.752893 14 16 0 -1.716315 -0.061310 0.297217 15 8 0 -3.027867 -0.062971 -0.259576 16 8 0 -1.320695 -0.062164 1.664193 17 6 0 -0.466802 -1.380589 -0.985144 18 1 0 -1.168816 -1.053282 -1.745853 19 1 0 -0.584448 -2.432650 -0.753422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353408 0.000000 3 C 2.455013 1.459603 0.000000 4 C 2.854713 2.503876 1.463515 0.000000 5 C 2.435495 2.827865 2.503715 1.459554 0.000000 6 C 1.449749 2.435426 2.854553 2.455058 1.353453 7 H 1.089592 2.137237 3.455910 3.943226 3.396153 8 H 2.135527 1.089982 2.182453 3.477353 3.917731 9 H 3.438044 3.917742 3.477260 2.182443 1.089988 10 H 2.181316 3.396046 3.943028 3.455898 2.137243 11 C 4.215316 3.755524 2.455144 1.369657 2.466161 12 H 4.942506 4.250414 2.815045 2.175516 3.449417 13 H 4.854459 4.619459 3.439710 2.144417 2.713711 14 S 4.622617 3.779972 2.632989 2.686830 3.853101 15 O 5.965663 5.019074 3.764371 3.802702 5.075113 16 O 4.394751 3.800654 3.100759 3.146877 3.874149 17 C 3.695400 2.466157 1.369618 2.454955 3.755366 18 H 4.610608 3.448532 2.174806 2.814691 4.249806 19 H 4.049942 2.713872 2.144310 3.439192 4.619096 6 7 8 9 10 6 C 0.000000 7 H 2.181365 0.000000 8 H 3.438023 2.494811 0.000000 9 H 2.135504 4.307984 5.007521 0.000000 10 H 1.089557 2.463235 4.307948 2.494724 0.000000 11 C 3.695436 5.303199 4.623952 2.678954 4.597401 12 H 4.611542 6.026139 4.960083 3.698946 5.562496 13 H 4.049844 5.915647 5.559331 2.482034 4.777220 14 S 4.653530 5.591563 4.267457 4.382036 5.635055 15 O 5.989972 6.944758 5.390972 5.483378 6.980295 16 O 4.427637 5.231299 4.287162 4.402460 5.278378 17 C 4.215206 4.597419 2.678847 4.623896 5.303084 18 H 4.941651 5.561546 3.697938 4.959726 6.025213 19 H 4.854329 4.777468 2.482292 5.559001 5.915561 11 12 13 14 15 11 C 0.000000 12 H 1.086074 0.000000 13 H 1.083916 1.797347 0.000000 14 S 2.345317 2.423133 2.997676 0.000000 15 O 3.063239 2.657320 3.580793 1.424847 0.000000 16 O 3.168970 3.611830 3.604395 1.423074 2.572028 17 C 2.836567 2.713648 3.897876 2.224012 2.970121 18 H 2.714462 2.181160 3.743409 2.336214 2.577946 19 H 3.897169 3.741856 4.941206 2.829880 3.439413 16 17 18 19 16 O 0.000000 17 C 3.079995 0.000000 18 H 3.554406 1.085648 0.000000 19 H 3.464986 1.083683 1.796959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0438437 0.7293499 0.6735334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0655007801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000510 -0.000110 -0.000566 Rot= 1.000000 -0.000054 0.000112 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584199275517E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002626652 0.005114755 0.001283436 2 6 -0.005604309 0.000373358 -0.004017307 3 6 0.024369893 0.011674687 0.002527143 4 6 0.015759877 -0.010530934 0.002974312 5 6 -0.004545431 -0.000163132 -0.003154338 6 6 0.002200125 -0.004998974 0.001058085 7 1 -0.000144550 0.000060033 0.000049943 8 1 0.000034376 0.000062913 0.000079234 9 1 -0.000017070 -0.000060691 0.000058431 10 1 -0.000076965 -0.000028705 0.000062820 11 6 -0.014274697 -0.002374868 0.002214016 12 1 0.001472127 0.002612790 -0.003636923 13 1 -0.000344642 -0.000132547 0.000375775 14 16 -0.001714371 0.006353117 0.002085374 15 8 -0.003360283 -0.000541150 0.001073421 16 8 -0.001479345 -0.000680956 0.002853246 17 6 -0.018236535 -0.001535056 0.003937969 18 1 0.002554125 -0.003495585 -0.009070014 19 1 0.000781021 -0.001709055 -0.000754623 ------------------------------------------------------------------- Cartesian Forces: Max 0.024369893 RMS 0.005941624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012689840 Magnitude of corrector gradient = 0.0074505521 Magnitude of analytic gradient = 0.0448582788 Magnitude of difference = 0.0471082820 Angle between gradients (degrees)= 103.0923 Pt 86 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001260758 at pt -1 Maximum DWI gradient std dev = 1.686211226 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859448 -0.686960 0.462991 2 6 0 1.809713 -1.375542 -0.040898 3 6 0 0.658101 -0.694146 -0.628292 4 6 0 0.659772 0.770591 -0.628906 5 6 0 1.809847 1.452014 -0.041437 6 6 0 2.859606 0.763443 0.462977 7 1 0 3.727198 -1.193557 0.884635 8 1 0 1.791150 -2.465383 -0.042241 9 1 0 1.791602 2.541900 -0.042814 10 1 0 3.727223 1.270010 0.884608 11 6 0 -0.474118 1.453233 -0.975241 12 1 0 -1.176517 1.122891 -1.735173 13 1 0 -0.593205 2.505550 -0.744283 14 16 0 -1.708312 -0.062980 0.290350 15 8 0 -3.022434 -0.062530 -0.261094 16 8 0 -1.318228 -0.061334 1.659003 17 6 0 -0.474000 -1.375920 -0.974360 18 1 0 -1.183851 -1.043485 -1.723642 19 1 0 -0.597104 -2.425809 -0.738646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352772 0.000000 3 C 2.457006 1.461350 0.000000 4 C 2.855743 2.504796 1.464738 0.000000 5 C 2.435430 2.827556 2.505378 1.460182 0.000000 6 C 1.450402 2.435451 2.856931 2.455917 1.352981 7 H 1.089686 2.136932 3.457993 3.944336 3.396011 8 H 2.135254 1.090000 2.182782 3.477890 3.917442 9 H 3.438265 3.917484 3.478448 2.182219 1.090039 10 H 2.181862 3.395931 3.945412 3.456790 2.137057 11 C 4.214451 3.753778 2.452250 1.368085 2.467486 12 H 4.939282 4.246212 2.809384 2.172534 3.448977 13 H 4.854940 4.618619 3.437626 2.143210 2.716357 14 S 4.613414 3.769488 2.615756 2.673517 3.844832 15 O 5.959089 5.012198 3.752347 3.793154 5.068830 16 O 4.390311 3.794842 3.088373 3.136736 3.868665 17 C 3.694932 2.467124 1.366101 2.451996 3.752801 18 H 4.610504 3.450119 2.171317 2.808606 4.244946 19 H 4.051577 2.717109 2.141582 3.436386 4.617036 6 7 8 9 10 6 C 0.000000 7 H 2.181825 0.000000 8 H 3.438337 2.494980 0.000000 9 H 2.135267 4.308170 5.007283 0.000000 10 H 1.089560 2.463567 4.308200 2.494883 0.000000 11 C 3.695673 5.302424 4.621415 2.681064 4.598246 12 H 4.609920 6.022936 4.954673 3.699649 5.561615 13 H 4.051459 5.916304 5.557714 2.486099 4.779743 14 S 4.645282 5.583560 4.257744 4.375591 5.628058 15 O 5.983720 6.938980 5.384439 5.477741 6.974680 16 O 4.423238 5.228566 4.282746 4.398187 5.275295 17 C 4.213756 4.597737 2.680798 4.620611 5.301601 18 H 4.939214 5.562737 3.701288 4.953130 6.022780 19 H 4.854283 4.780488 2.488031 5.555918 5.915558 11 12 13 14 15 11 C 0.000000 12 H 1.086273 0.000000 13 H 1.083925 1.798294 0.000000 14 S 2.328918 2.406624 2.985176 0.000000 15 O 3.049829 2.643018 3.567865 1.425134 0.000000 16 O 3.153676 3.597624 3.590311 1.423158 2.567311 17 C 2.829153 2.704889 3.890110 2.201551 2.954362 18 H 2.701375 2.166419 3.728760 2.300568 2.545919 19 H 3.888196 3.731228 4.931363 2.806524 3.419849 16 17 18 19 16 O 0.000000 17 C 3.061937 0.000000 18 H 3.524906 1.084355 0.000000 19 H 3.443760 1.083043 1.795915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559355 0.7323986 0.6753607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4474823888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000510 0.000111 0.000566 Rot= 1.000000 0.000054 -0.000112 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663321788795E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003325917 0.006574992 0.001566692 2 6 -0.007854493 0.000363913 -0.005210171 3 6 0.032682938 0.015869751 0.004130804 4 6 0.020639860 -0.013945490 0.004368648 5 6 -0.006177990 -0.000067725 -0.004035094 6 6 0.002782890 -0.006438114 0.001278196 7 1 -0.000195808 0.000092784 0.000023703 8 1 0.000051786 0.000073257 0.000098842 9 1 -0.000007988 -0.000067481 0.000072074 10 1 -0.000091483 -0.000051984 0.000052949 11 6 -0.018472601 -0.001738883 0.002456451 12 1 0.001626699 0.003380996 -0.004673272 13 1 -0.000473560 -0.000055211 0.000409923 14 16 -0.002172882 0.007821849 0.003445997 15 8 -0.003884399 -0.000622792 0.000875575 16 8 -0.001333955 -0.000744481 0.003341675 17 6 -0.024215781 -0.003426037 0.005009239 18 1 0.002790071 -0.004462190 -0.012183487 19 1 0.000980778 -0.002557155 -0.001028744 ------------------------------------------------------------------- Cartesian Forces: Max 0.032682938 RMS 0.007869323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027588357 Magnitude of corrector gradient = 0.0030127601 Magnitude of analytic gradient = 0.0594120867 Magnitude of difference = 0.0603464692 Angle between gradients (degrees)= 106.6919 Pt 86 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293664 at pt 1 Maximum DWI gradient std dev = 1.872990616 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860785 -0.686456 0.464464 2 6 0 1.811567 -1.375751 -0.041232 3 6 0 0.664490 -0.693798 -0.632500 4 6 0 0.663811 0.769717 -0.632007 5 6 0 1.810908 1.452114 -0.041413 6 6 0 2.860529 0.763293 0.464212 7 1 0 3.727581 -1.192997 0.887893 8 1 0 1.793169 -2.465578 -0.040907 9 1 0 1.792337 2.541944 -0.041500 10 1 0 3.727290 1.270239 0.887139 11 6 0 -0.468179 1.455972 -0.983597 12 1 0 -1.172194 1.127866 -1.742720 13 1 0 -0.585339 2.508550 -0.752887 14 16 0 -1.716313 -0.061309 0.297209 15 8 0 -3.027872 -0.062971 -0.259570 16 8 0 -1.320707 -0.062166 1.664189 17 6 0 -0.466799 -1.380587 -0.985146 18 1 0 -1.168819 -1.053271 -1.745846 19 1 0 -0.584447 -2.432649 -0.753431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353408 0.000000 3 C 2.455014 1.459604 0.000000 4 C 2.854713 2.503876 1.463516 0.000000 5 C 2.435495 2.827865 2.503716 1.459554 0.000000 6 C 1.449749 2.435427 2.854554 2.455058 1.353453 7 H 1.089592 2.137237 3.455911 3.943226 3.396153 8 H 2.135527 1.089982 2.182454 3.477353 3.917732 9 H 3.438044 3.917742 3.477261 2.182443 1.089988 10 H 2.181316 3.396046 3.943030 3.455898 2.137243 11 C 4.215315 3.755523 2.455142 1.369658 2.466164 12 H 4.942504 4.250410 2.815041 2.175515 3.449417 13 H 4.854460 4.619460 3.439709 2.144418 2.713716 14 S 4.622619 3.779979 2.632988 2.686827 3.853103 15 O 5.965672 5.019087 3.764380 3.802710 5.075122 16 O 4.394764 3.800672 3.100765 3.146881 3.874162 17 C 3.695402 2.466161 1.369617 2.454953 3.755365 18 H 4.610610 3.448536 2.174806 2.814685 4.249801 19 H 4.049948 2.713879 2.144311 3.439192 4.619098 6 7 8 9 10 6 C 0.000000 7 H 2.181365 0.000000 8 H 3.438024 2.494811 0.000000 9 H 2.135505 4.307984 5.007522 0.000000 10 H 1.089557 2.463235 4.307948 2.494724 0.000000 11 C 3.695437 5.303199 4.623950 2.678958 4.597403 12 H 4.611542 6.026137 4.960079 3.698947 5.562496 13 H 4.049847 5.915648 5.559332 2.482042 4.777224 14 S 4.653531 5.591566 4.267470 4.382040 5.635056 15 O 5.989979 6.944766 5.390990 5.483389 6.980301 16 O 4.427648 5.231312 4.287187 4.402477 5.278388 17 C 4.215207 4.597422 2.678852 4.623895 5.303084 18 H 4.941650 5.561550 3.697945 4.959718 6.025212 19 H 4.854334 4.777475 2.482304 5.559003 5.915565 11 12 13 14 15 11 C 0.000000 12 H 1.086074 0.000000 13 H 1.083916 1.797347 0.000000 14 S 2.345302 2.423120 2.997662 0.000000 15 O 3.063239 2.657323 3.580789 1.424848 0.000000 16 O 3.168962 3.611822 3.604387 1.423074 2.572015 17 C 2.836559 2.713638 3.897869 2.224009 2.970130 18 H 2.714446 2.181141 3.743392 2.336196 2.577943 19 H 3.897161 3.741845 4.941199 2.829879 3.439418 16 17 18 19 16 O 0.000000 17 C 3.079995 0.000000 18 H 3.554391 1.085648 0.000000 19 H 3.464990 1.083683 1.796959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0438504 0.7293483 0.6735319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0654754452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= 0.000511 -0.000111 -0.000568 Rot= 1.000000 -0.000055 0.000112 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.584201621120E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002626808 0.005115378 0.001283282 2 6 -0.005605553 0.000373525 -0.004017390 3 6 0.024372820 0.011676334 0.002527266 4 6 0.015761663 -0.010532267 0.002974572 5 6 -0.004546413 -0.000163216 -0.003154287 6 6 0.002200259 -0.004999717 0.001057912 7 1 -0.000144579 0.000060026 0.000049893 8 1 0.000034276 0.000062928 0.000079364 9 1 -0.000017143 -0.000060704 0.000058549 10 1 -0.000076973 -0.000028716 0.000062769 11 6 -0.014276397 -0.002374737 0.002214277 12 1 0.001472334 0.002613216 -0.003637474 13 1 -0.000344656 -0.000132546 0.000375906 14 16 -0.001714672 0.006353234 0.002086137 15 8 -0.003360235 -0.000541150 0.001072317 16 8 -0.001478238 -0.000680905 0.002853905 17 6 -0.018239120 -0.001535230 0.003938798 18 1 0.002554674 -0.003496220 -0.009071191 19 1 0.000781144 -0.001709231 -0.000754604 ------------------------------------------------------------------- Cartesian Forces: Max 0.024372820 RMS 0.005942356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0012690002 Magnitude of corrector gradient = 0.0074461379 Magnitude of analytic gradient = 0.0448638037 Magnitude of difference = 0.0471116893 Angle between gradients (degrees)= 103.0889 Pt 86 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001260713 at pt -1 Maximum DWI gradient std dev = 1.686190098 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859447 -0.686960 0.462990 2 6 0 1.809711 -1.375542 -0.040896 3 6 0 0.658100 -0.694145 -0.628292 4 6 0 0.659772 0.770591 -0.628907 5 6 0 1.809846 1.452014 -0.041437 6 6 0 2.859605 0.763442 0.462976 7 1 0 3.727197 -1.193558 0.884634 8 1 0 1.791145 -2.465383 -0.042237 9 1 0 1.791601 2.541899 -0.042811 10 1 0 3.727223 1.270009 0.884605 11 6 0 -0.474118 1.453234 -0.975242 12 1 0 -1.176517 1.122894 -1.735175 13 1 0 -0.593205 2.505551 -0.744284 14 16 0 -1.708311 -0.062980 0.290351 15 8 0 -3.022432 -0.062530 -0.261095 16 8 0 -1.318225 -0.061333 1.659003 17 6 0 -0.474002 -1.375920 -0.974359 18 1 0 -1.183850 -1.043488 -1.723645 19 1 0 -0.597105 -2.425809 -0.738643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352772 0.000000 3 C 2.457006 1.461349 0.000000 4 C 2.855743 2.504796 1.464737 0.000000 5 C 2.435430 2.827556 2.505378 1.460182 0.000000 6 C 1.450402 2.435450 2.856930 2.455917 1.352981 7 H 1.089686 2.136932 3.457992 3.944336 3.396011 8 H 2.135254 1.090000 2.182781 3.477889 3.917442 9 H 3.438265 3.917484 3.478447 2.182219 1.090039 10 H 2.181862 3.395931 3.945412 3.456789 2.137057 11 C 4.214452 3.753778 2.452251 1.368085 2.467486 12 H 4.939282 4.246213 2.809385 2.172534 3.448976 13 H 4.854940 4.618619 3.437626 2.143210 2.716356 14 S 4.613412 3.769486 2.615756 2.673517 3.844831 15 O 5.959087 5.012194 3.752345 3.793152 5.068827 16 O 4.390308 3.794837 3.088371 3.136734 3.868662 17 C 3.694932 2.467123 1.366102 2.451997 3.752801 18 H 4.610503 3.450118 2.171318 2.808608 4.244947 19 H 4.051576 2.717107 2.141582 3.436386 4.617035 6 7 8 9 10 6 C 0.000000 7 H 2.181825 0.000000 8 H 3.438336 2.494980 0.000000 9 H 2.135267 4.308170 5.007283 0.000000 10 H 1.089560 2.463567 4.308200 2.494883 0.000000 11 C 3.695673 5.302424 4.621415 2.681063 4.598246 12 H 4.609920 6.022936 4.954674 3.699648 5.561615 13 H 4.051459 5.916304 5.557713 2.486098 4.779742 14 S 4.645281 5.583559 4.257740 4.375589 5.628057 15 O 5.983718 6.938978 5.384434 5.477738 6.974678 16 O 4.423235 5.228562 4.282740 4.398183 5.275292 17 C 4.213756 4.597737 2.680797 4.620611 5.301601 18 H 4.939215 5.562736 3.701286 4.953132 6.022780 19 H 4.854282 4.780487 2.488028 5.555917 5.915557 11 12 13 14 15 11 C 0.000000 12 H 1.086272 0.000000 13 H 1.083925 1.798294 0.000000 14 S 2.328920 2.406628 2.985178 0.000000 15 O 3.049828 2.643018 3.567865 1.425134 0.000000 16 O 3.153677 3.597627 3.590312 1.423158 2.567314 17 C 2.829154 2.704892 3.890111 2.201550 2.954358 18 H 2.701379 2.166425 3.728765 2.300573 2.545921 19 H 3.888197 3.731231 4.931364 2.806522 3.419847 16 17 18 19 16 O 0.000000 17 C 3.061935 0.000000 18 H 3.524911 1.084355 0.000000 19 H 3.443758 1.083043 1.795914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559348 0.7323992 0.6753612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4475083520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 3 TS comp\SJ1815_cheleo_bothdirections_IRCPM6.chk" B after Tr= -0.000512 0.000111 0.000568 Rot= 1.000000 0.000055 -0.000112 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663302738570E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003325869 0.006574850 0.001566714 2 6 -0.007854153 0.000363909 -0.005210161 3 6 0.032682103 0.015869330 0.004130721 4 6 0.020639392 -0.013945201 0.004368571 5 6 -0.006177734 -0.000067740 -0.004035122 6 6 0.002782849 -0.006437950 0.001278225 7 1 -0.000195801 0.000092783 0.000023717 8 1 0.000051809 0.000073254 0.000098809 9 1 -0.000007973 -0.000067479 0.000072043 10 1 -0.000091483 -0.000051978 0.000052963 11 6 -0.018472391 -0.001739223 0.002456687 12 1 0.001626678 0.003380886 -0.004673172 13 1 -0.000473580 -0.000055242 0.000409938 14 16 -0.002172315 0.007821846 0.003445213 15 8 -0.003884393 -0.000622797 0.000875911 16 8 -0.001334271 -0.000744495 0.003341465 17 6 -0.024215318 -0.003425658 0.005009386 18 1 0.002789980 -0.004462033 -0.012183204 19 1 0.000980730 -0.002557061 -0.001028704 ------------------------------------------------------------------- Cartesian Forces: Max 0.032682103 RMS 0.007869148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0027585116 Magnitude of corrector gradient = 0.0030121852 Magnitude of analytic gradient = 0.0594107619 Magnitude of difference = 0.0603447188 Angle between gradients (degrees)= 106.6872 Pt 86 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.001293662 at pt 1 Maximum DWI gradient std dev = 1.872872310 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Feb 06 17:23:39 2018. Job cpu time: 0 days 0 hours 7 minutes 56.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 7 Scr= 1