Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9044. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E 3 Exo Ring IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79749 0.84229 0. C -1.44023 0.03729 -1.07235 C -0.92346 -1.35015 -1.21789 C -0.41365 -2.01364 -0.10437 C 0.19743 -1.23997 0.90368 C 0.24943 0.14027 0.77446 C -1.13949 2.10962 0.27605 C -2.42554 0.48679 -1.86145 H -1.21526 -1.90009 -2.1147 H -0.34913 -3.09591 -0.08093 H 0.72809 -1.74033 1.71428 H 0.79978 0.7426 1.49791 H -0.67035 2.69444 1.05347 H -2.88066 -0.10458 -2.64304 S 1.59907 0.16616 -1.11971 O 1.86177 1.55447 -1.31448 O 0.77466 -0.7727 -1.89704 H -1.90309 2.65396 -0.25888 H -2.84572 1.48025 -1.78233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797491 0.842294 0.000000 2 6 0 -1.440227 0.037291 -1.072355 3 6 0 -0.923461 -1.350151 -1.217891 4 6 0 -0.413650 -2.013643 -0.104369 5 6 0 0.197435 -1.239970 0.903682 6 6 0 0.249427 0.140268 0.774458 7 6 0 -1.139486 2.109624 0.276052 8 6 0 -2.425537 0.486793 -1.861454 9 1 0 -1.215261 -1.900089 -2.114697 10 1 0 -0.349129 -3.095909 -0.080927 11 1 0 0.728086 -1.740328 1.714282 12 1 0 0.799778 0.742602 1.497905 13 1 0 -0.670346 2.694440 1.053466 14 1 0 -2.880664 -0.104581 -2.643044 15 16 0 1.599071 0.166161 -1.119712 16 8 0 1.861775 1.554471 -1.314476 17 8 0 0.774662 -0.772704 -1.897037 18 1 0 -1.903087 2.653956 -0.258882 19 1 0 -2.845716 1.480254 -1.782326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511163 1.487691 0.000000 4 C 2.883505 2.489415 1.392860 0.000000 5 C 2.478375 2.866715 2.402003 1.410022 0.000000 6 C 1.479413 2.505245 2.750722 2.418954 1.387249 7 C 1.341376 2.490625 3.774729 4.203914 3.660745 8 C 2.498385 1.339987 2.458611 3.658855 4.184217 9 H 3.488143 2.211454 1.091714 2.167232 3.397364 10 H 3.964470 3.462711 2.161068 1.084441 2.170875 11 H 3.454864 3.953082 3.387844 2.164660 1.090422 12 H 2.192014 3.481569 3.837280 3.411243 2.155576 13 H 2.134573 3.488878 4.645627 4.855154 4.031757 14 H 3.495978 2.135896 2.722710 4.021883 4.831466 15 S 2.730278 3.042397 2.944827 3.135843 2.834768 16 O 3.050695 3.641933 4.025382 4.401517 3.936896 17 O 2.945952 2.498385 1.917891 2.483077 2.897508 18 H 2.138102 2.779013 4.232285 4.901916 4.574539 19 H 2.789069 2.135790 3.467686 4.575784 4.886208 6 7 8 9 10 6 C 0.000000 7 C 2.460864 0.000000 8 C 3.771411 2.975977 0.000000 9 H 3.828261 4.668964 2.688142 0.000000 10 H 3.400411 5.277279 4.507494 2.513243 0.000000 11 H 2.156160 4.514251 5.262252 4.296883 2.494147 12 H 1.090444 2.668786 4.664053 4.908675 4.306607 13 H 2.729033 1.080035 4.056003 5.607485 5.909160 14 H 4.640769 4.056541 1.080623 2.505308 4.682003 15 S 2.325960 3.636606 4.104931 3.630406 3.938992 16 O 2.993874 3.441735 4.451984 4.694943 5.294882 17 O 2.871633 4.085841 3.439313 2.297426 3.155700 18 H 3.466949 1.079601 2.745503 4.965529 5.958809 19 H 4.232330 2.746679 1.081562 3.767701 5.483518 11 12 13 14 15 11 H 0.000000 12 H 2.493371 0.000000 13 H 4.696750 2.483639 0.000000 14 H 5.889400 5.604537 5.136556 0.000000 15 S 3.524888 2.796976 4.033008 4.739395 0.000000 16 O 4.616744 3.113913 3.649427 5.196949 1.426307 17 O 3.738996 3.717851 4.776464 3.790029 1.471513 18 H 5.488732 3.747673 1.800985 3.774839 4.381240 19 H 5.947308 4.959201 3.774679 1.803818 4.682097 16 17 18 19 16 O 0.000000 17 O 2.633806 0.000000 18 H 4.061691 4.647138 0.000000 19 H 4.731264 4.265690 2.141730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953649 1.1016413 0.9365665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553726248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541602206E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43332 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27506 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930393 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021885 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005676 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345786 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.358036 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.319834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833273 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863390 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832228 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830060 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.612422 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610826 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838876 Mulliken charges: 1 1 C 0.069607 2 C -0.021885 3 C 0.122732 4 C -0.339787 5 C -0.005676 6 C -0.345786 7 C -0.358036 8 C -0.319834 9 H 0.143175 10 H 0.166727 11 H 0.136610 12 H 0.167772 13 H 0.161016 14 H 0.156598 15 S 1.169940 16 O -0.612422 17 O -0.610826 18 H 0.158951 19 H 0.161124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069607 2 C -0.021885 3 C 0.265908 4 C -0.173060 5 C 0.130934 6 C -0.178014 7 C -0.038069 8 C -0.002112 15 S 1.169940 16 O -0.612422 17 O -0.610826 APT charges: 1 1 C 0.069607 2 C -0.021885 3 C 0.122732 4 C -0.339787 5 C -0.005676 6 C -0.345786 7 C -0.358036 8 C -0.319834 9 H 0.143175 10 H 0.166727 11 H 0.136610 12 H 0.167772 13 H 0.161016 14 H 0.156598 15 S 1.169940 16 O -0.612422 17 O -0.610826 18 H 0.158951 19 H 0.161124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069607 2 C -0.021885 3 C 0.265908 4 C -0.173060 5 C 0.130934 6 C -0.178014 7 C -0.038069 8 C -0.002112 15 S 1.169940 16 O -0.612422 17 O -0.610826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6151 Y= -1.0779 Z= 1.4846 Tot= 1.9350 N-N= 3.495553726248D+02 E-N=-6.274444160850D+02 KE=-3.453930680572D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.711 17.870 123.320 17.773 5.522 75.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003133 0.000003107 -0.000002313 2 6 0.000002729 0.000001533 -0.000007150 3 6 -0.000007856 0.000002822 -0.000007195 4 6 0.000004698 0.000001688 0.000011372 5 6 -0.000004732 -0.000012092 -0.000003266 6 6 -0.000001059 -0.000002391 0.000001541 7 6 0.000000751 -0.000001641 -0.000002321 8 6 -0.000003694 -0.000001753 0.000006038 9 1 -0.000001655 -0.000001982 0.000000122 10 1 -0.000000286 0.000000608 0.000000509 11 1 -0.000000807 -0.000000146 0.000000365 12 1 -0.000001906 0.000000149 0.000001156 13 1 0.000000077 0.000000035 0.000000063 14 1 0.000000065 -0.000000151 -0.000000328 15 16 0.000022419 0.000010626 -0.000001182 16 8 -0.000003302 0.000005168 -0.000000482 17 8 -0.000009098 -0.000005538 0.000003214 18 1 0.000000233 0.000000076 -0.000000476 19 1 0.000000292 -0.000000119 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022419 RMS 0.000004963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825269 0.801454 0.699071 2 6 0 -1.468553 -0.004541 -0.372340 3 6 0 -0.974572 -1.399961 -0.506072 4 6 0 -0.444675 -2.054598 0.590987 5 6 0 0.171283 -1.276243 1.605111 6 6 0 0.209355 0.097645 1.488564 7 6 0 -1.166098 2.069557 0.973978 8 6 0 -2.451844 0.447951 -1.163021 9 1 0 -1.258675 -1.944192 -1.408195 10 1 0 -0.361554 -3.136208 0.614079 11 1 0 0.712404 -1.783495 2.404616 12 1 0 0.766867 0.703565 2.203701 13 1 0 -0.698332 2.654171 1.752473 14 1 0 -2.909625 -0.144214 -1.942453 15 16 0 1.575501 0.127210 -0.427522 16 8 0 1.836868 1.515037 -0.615246 17 8 0 0.766637 -0.805652 -1.205489 18 1 0 -1.927658 2.614715 0.436627 19 1 0 -2.866975 1.443593 -1.088201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487066 0.000000 3 C 2.514138 1.486303 0.000000 4 C 2.883326 2.485772 1.383069 0.000000 5 C 2.476054 2.866461 2.405283 1.419045 0.000000 6 C 1.479558 2.507745 2.760993 2.421891 1.379348 7 C 1.341575 2.491171 3.776875 4.204259 3.658045 8 C 2.497619 1.340443 2.455340 3.656231 4.185236 9 H 3.488121 2.208912 1.091205 2.161369 3.401610 10 H 3.965782 3.464939 2.155245 1.085044 2.173829 11 H 3.457641 3.953826 3.386015 2.168313 1.090562 12 H 2.192804 3.483462 3.847116 3.417038 2.152364 13 H 2.135024 3.489530 4.649013 4.856532 4.028163 14 H 3.495208 2.135756 2.717448 4.017943 4.833084 15 S 2.736332 3.047404 2.973432 3.143049 2.841321 16 O 3.053457 3.646083 4.051336 4.404853 3.936419 17 O 2.957077 2.516345 1.968298 2.500894 2.911250 18 H 2.138237 2.779516 4.232573 4.901587 4.572796 19 H 2.788414 2.136618 3.464948 4.574337 4.886967 6 7 8 9 10 6 C 0.000000 7 C 2.458680 0.000000 8 C 3.773010 2.974814 0.000000 9 H 3.836070 4.668351 2.684421 0.000000 10 H 3.398304 5.279849 4.513711 2.513029 0.000000 11 H 2.151952 4.519016 5.264965 4.295173 2.487819 12 H 1.090587 2.667304 4.664790 4.915205 4.306285 13 H 2.725687 1.080108 4.054913 5.607919 5.910824 14 H 4.643104 4.055396 1.080619 2.500199 4.688342 15 S 2.353426 3.640506 4.106501 3.644857 3.935354 16 O 3.013936 3.442518 4.453289 4.709290 5.289458 17 O 2.895589 4.092966 3.454265 2.332221 3.164669 18 H 3.465406 1.079777 2.743813 4.963320 5.962993 19 H 4.232624 2.745432 1.081312 3.763791 5.490853 11 12 13 14 15 11 H 0.000000 12 H 2.495757 0.000000 13 H 4.701951 2.480984 0.000000 14 H 5.890955 5.605883 5.135490 0.000000 15 S 3.523739 2.812367 4.038345 4.741840 0.000000 16 O 4.611323 3.122475 3.651158 5.200364 1.424646 17 O 3.740586 3.728313 4.781846 3.807299 1.459358 18 H 5.494285 3.746400 1.801180 3.773059 4.382529 19 H 5.951960 4.958737 3.773319 1.803524 4.680274 16 17 18 19 16 O 0.000000 17 O 2.622857 0.000000 18 H 4.060466 4.653460 0.000000 19 H 4.728100 4.275044 2.139847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930128 1.0958541 0.9334767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2219992547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.051268 -0.075438 1.320594 Rot= 1.000000 -0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917661632502E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181211 -0.000196484 0.000162496 2 6 -0.000419022 -0.000420623 0.000255326 3 6 -0.004101240 -0.001288299 0.001777884 4 6 -0.000350789 -0.000389782 0.000044510 5 6 0.000116320 -0.000065673 0.000393016 6 6 -0.002213845 0.000025938 0.002517477 7 6 0.000130672 -0.000055428 -0.000197291 8 6 0.000220256 0.000198797 -0.000050848 9 1 -0.000370548 -0.000112226 0.000152656 10 1 0.000175025 0.000069717 -0.000054439 11 1 0.000106651 -0.000003806 -0.000158591 12 1 -0.000143135 0.000001311 0.000144609 13 1 -0.000015009 -0.000008596 0.000004817 14 1 -0.000031592 0.000006268 0.000037667 15 16 0.002292373 0.001012692 -0.002723709 16 8 0.000600937 0.000225394 0.000125743 17 8 0.004013196 0.000939198 -0.002277049 18 1 0.000055458 0.000015077 -0.000064167 19 1 0.000115503 0.000046527 -0.000090106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101240 RMS 0.001113063 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 = 0.000006794 at pt 18 Maximum DWI gradient std dev = 0.039373946 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826743 0.800128 0.700044 2 6 0 -1.470827 -0.006811 -0.370392 3 6 0 -0.998143 -1.409027 -0.493486 4 6 0 -0.447916 -2.056052 0.588849 5 6 0 0.172261 -1.273980 1.607750 6 6 0 0.196078 0.095374 1.503632 7 6 0 -1.165418 2.069492 0.972660 8 6 0 -2.450812 0.449398 -1.163627 9 1 0 -1.280479 -1.950102 -1.397625 10 1 0 -0.348756 -3.136710 0.610712 11 1 0 0.722746 -1.786362 2.397372 12 1 0 0.757828 0.703919 2.213300 13 1 0 -0.699182 2.653861 1.752356 14 1 0 -2.911833 -0.143528 -1.940567 15 16 0 1.580172 0.128758 -0.434126 16 8 0 1.839647 1.516355 -0.614711 17 8 0 0.785341 -0.800322 -1.214719 18 1 0 -1.923795 2.615982 0.431862 19 1 0 -2.859277 1.447951 -1.094344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487221 0.000000 3 C 2.516795 1.484855 0.000000 4 C 2.883338 2.483119 1.375805 0.000000 5 C 2.474644 2.866793 2.408999 1.426330 0.000000 6 C 1.479390 2.510176 2.770896 2.424911 1.373513 7 C 1.341755 2.491606 3.778579 4.205025 3.656710 8 C 2.496774 1.340790 2.452158 3.655139 4.187012 9 H 3.488532 2.206314 1.090845 2.156494 3.405859 10 H 3.966755 3.466681 2.150778 1.085418 2.176077 11 H 3.460024 3.954628 3.385395 2.171160 1.090445 12 H 2.193186 3.485327 3.856768 3.422002 2.149805 13 H 2.135406 3.490082 4.651907 4.858000 4.025948 14 H 3.494412 2.135565 2.712516 4.015791 4.835299 15 S 2.744143 3.054675 3.002668 3.151669 2.849412 16 O 3.057973 3.652254 4.077450 4.409489 3.937700 17 O 2.970955 2.536305 2.017799 2.520048 2.926868 18 H 2.138403 2.779898 4.232469 4.902118 4.572523 19 H 2.787597 2.137342 3.462250 4.574477 4.888809 6 7 8 9 10 6 C 0.000000 7 C 2.456165 0.000000 8 C 3.774338 2.973326 0.000000 9 H 3.844670 4.667829 2.679932 0.000000 10 H 3.397134 5.282280 4.519634 2.511884 0.000000 11 H 2.148739 4.523558 5.267903 4.294382 2.482682 12 H 1.090650 2.665118 4.665167 4.923139 4.306187 13 H 2.721987 1.080179 4.053494 5.608633 5.912433 14 H 4.645288 4.053927 1.080620 2.493955 4.694414 15 S 2.381541 3.644689 4.108991 3.665149 3.933921 16 O 3.034449 3.443272 4.455080 4.729108 5.285999 17 O 2.922146 4.101942 3.469452 2.371299 3.174442 18 H 3.463527 1.079930 2.741791 4.960846 5.967093 19 H 4.232510 2.743717 1.081089 3.759168 5.498095 11 12 13 14 15 11 H 0.000000 12 H 2.497321 0.000000 13 H 4.706751 2.477423 0.000000 14 H 5.892943 5.607066 5.134091 0.000000 15 S 3.524237 2.831241 4.043798 4.745694 0.000000 16 O 4.607391 3.134969 3.652749 5.204773 1.423152 17 O 3.744783 3.743637 4.789439 3.824569 1.450611 18 H 5.499821 3.744410 1.801337 3.770880 4.383378 19 H 5.956824 4.957575 3.771463 1.803237 4.678126 16 17 18 19 16 O 0.000000 17 O 2.615065 0.000000 18 H 4.058077 4.660663 0.000000 19 H 4.723834 4.283978 2.137459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899527 1.0893895 0.9298144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8260504001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= 0.000009 -0.000032 -0.000003 Rot= 1.000000 0.000009 -0.000028 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827809545245E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.58D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455048 -0.000385713 0.000371888 2 6 -0.000788359 -0.000663900 0.000567056 3 6 -0.006248370 -0.002120933 0.003074013 4 6 -0.000617266 -0.000482982 -0.000072323 5 6 0.000164960 0.000109085 0.000587270 6 6 -0.003547985 -0.000280900 0.003937130 7 6 0.000191111 -0.000031569 -0.000383233 8 6 0.000335285 0.000401552 -0.000155179 9 1 -0.000584684 -0.000175892 0.000251362 10 1 0.000263534 0.000050061 -0.000076289 11 1 0.000193592 -0.000033314 -0.000194197 12 1 -0.000244634 0.000004052 0.000249976 13 1 -0.000022043 -0.000009517 -0.000003515 14 1 -0.000052059 0.000020542 0.000049803 15 16 0.003620425 0.001438359 -0.004568662 16 8 0.001038728 0.000503674 0.000228752 17 8 0.006454608 0.001540970 -0.003598807 18 1 0.000101562 0.000029042 -0.000113798 19 1 0.000196643 0.000087383 -0.000151244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454608 RMS 0.001775840 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025520756 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828869 0.798542 0.701588 2 6 0 -1.473885 -0.009265 -0.367879 3 6 0 -1.021129 -1.417504 -0.481089 4 6 0 -0.450772 -2.057611 0.587515 5 6 0 0.173114 -1.272457 1.610260 6 6 0 0.182635 0.093242 1.518418 7 6 0 -1.164729 2.069509 0.971091 8 6 0 -2.449659 0.451095 -1.164409 9 1 0 -1.305303 -1.956975 -1.385354 10 1 0 -0.337211 -3.137247 0.607690 11 1 0 0.732395 -1.788976 2.390811 12 1 0 0.746708 0.703899 2.224511 13 1 0 -0.700028 2.653669 1.751946 14 1 0 -2.914153 -0.142454 -1.938805 15 16 0 1.585251 0.130592 -0.440804 16 8 0 1.842730 1.518088 -0.614032 17 8 0 0.803737 -0.795826 -1.224777 18 1 0 -1.919242 2.617585 0.426263 19 1 0 -2.850532 1.452921 -1.101274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487400 0.000000 3 C 2.519236 1.483557 0.000000 4 C 2.883328 2.480979 1.370021 0.000000 5 C 2.473598 2.867280 2.412674 1.432378 0.000000 6 C 1.479121 2.512506 2.780186 2.427746 1.368817 7 C 1.341935 2.491931 3.780041 4.205946 3.656104 8 C 2.495922 1.341091 2.449344 3.654913 4.189076 9 H 3.489297 2.203917 1.090632 2.152339 3.409983 10 H 3.967490 3.468146 2.147254 1.085780 2.177847 11 H 3.462118 3.955428 3.385358 2.173459 1.090343 12 H 2.193329 3.487137 3.865989 3.426317 2.147626 13 H 2.135731 3.490520 4.654461 4.859443 4.024540 14 H 3.493646 2.135397 2.708178 4.014768 4.837766 15 S 2.753033 3.063200 3.031739 3.160864 2.858241 16 O 3.063665 3.659690 4.103298 4.414689 3.939826 17 O 2.986351 2.557443 2.066323 2.539743 2.943178 18 H 2.138606 2.780170 4.232238 4.903046 4.572989 19 H 2.786690 2.137992 3.459868 4.575444 4.891066 6 7 8 9 10 6 C 0.000000 7 C 2.453689 0.000000 8 C 3.775526 2.971644 0.000000 9 H 3.853472 4.667458 2.675289 0.000000 10 H 3.396428 5.284614 4.525370 2.510472 0.000000 11 H 2.146170 4.527978 5.270955 4.294166 2.478187 12 H 1.090709 2.662619 4.665345 4.931747 4.306204 13 H 2.718348 1.080243 4.051872 5.609550 5.914023 14 H 4.647369 4.052253 1.080622 2.487407 4.700431 15 S 2.409829 3.649005 4.111791 3.688552 3.933697 16 O 3.055068 3.444051 4.457128 4.751959 5.283643 17 O 2.949801 4.111792 3.484687 2.412904 3.184643 18 H 3.461647 1.080053 2.739573 4.958375 5.971083 19 H 4.232211 2.741679 1.080898 3.754441 5.505178 11 12 13 14 15 11 H 0.000000 12 H 2.498457 0.000000 13 H 4.711377 2.473452 0.000000 14 H 5.895245 5.608156 5.132475 0.000000 15 S 3.525641 2.852322 4.049268 4.750074 0.000000 16 O 4.604193 3.149840 3.654177 5.209641 1.421776 17 O 3.750188 3.761650 4.798041 3.841801 1.443478 18 H 5.505307 3.742082 1.801449 3.768450 4.383881 19 H 5.961704 4.956007 3.769260 1.802978 4.675569 16 17 18 19 16 O 0.000000 17 O 2.608967 0.000000 18 H 4.055063 4.668182 0.000000 19 H 4.718935 4.292528 2.134739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866177 1.0826332 0.9258720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4042206655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707698737853E-02 A.U. after 15 cycles NFock= 14 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786091 -0.000549297 0.000632060 2 6 -0.001187687 -0.000828119 0.000879823 3 6 -0.007167922 -0.002411937 0.003707129 4 6 -0.000677200 -0.000561964 0.000026646 5 6 0.000176645 0.000041843 0.000679371 6 6 -0.004267803 -0.000448149 0.004578053 7 6 0.000225716 0.000004482 -0.000553878 8 6 0.000418431 0.000575856 -0.000253241 9 1 -0.000750824 -0.000221393 0.000349254 10 1 0.000275926 0.000037323 -0.000078430 11 1 0.000219694 -0.000042568 -0.000192915 12 1 -0.000344224 -0.000005408 0.000337244 13 1 -0.000024590 -0.000005955 -0.000015789 14 1 -0.000063968 0.000037670 0.000051330 15 16 0.004610070 0.001859382 -0.005563803 16 8 0.001372508 0.000815496 0.000332861 17 8 0.007568206 0.001538307 -0.004557070 18 1 0.000141417 0.000043520 -0.000159426 19 1 0.000261696 0.000120910 -0.000199219 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568206 RMS 0.002122372 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 = 0.000003915 at pt 67 Maximum DWI gradient std dev = 0.014401817 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831778 0.796663 0.703789 2 6 0 -1.477822 -0.011892 -0.364725 3 6 0 -1.043296 -1.425348 -0.468838 4 6 0 -0.453259 -2.059269 0.586948 5 6 0 0.173846 -1.271660 1.612658 6 6 0 0.169060 0.091110 1.532807 7 6 0 -1.164021 2.069632 0.969205 8 6 0 -2.448388 0.453076 -1.165386 9 1 0 -1.332894 -1.964702 -1.371316 10 1 0 -0.327186 -3.137875 0.605111 11 1 0 0.741201 -1.791341 2.385102 12 1 0 0.733406 0.703415 2.237320 13 1 0 -0.700784 2.653693 1.751078 14 1 0 -2.916480 -0.140863 -1.937315 15 16 0 1.590747 0.132702 -0.447604 16 8 0 1.846141 1.520284 -0.613183 17 8 0 0.821755 -0.792179 -1.235573 18 1 0 -1.913933 2.619540 0.419696 19 1 0 -2.840712 1.458520 -1.108961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487567 0.000000 3 C 2.521334 1.482400 0.000000 4 C 2.883276 2.479348 1.365535 0.000000 5 C 2.472909 2.867937 2.416130 1.437244 0.000000 6 C 1.478767 2.514648 2.788554 2.430239 1.365116 7 C 1.342118 2.492104 3.781194 4.207034 3.656248 8 C 2.495055 1.341362 2.447026 3.655557 4.191462 9 H 3.490317 2.201748 1.090521 2.148836 3.413894 10 H 3.967989 3.469339 2.144512 1.086100 2.179207 11 H 3.463934 3.956267 3.385758 2.175288 1.090243 12 H 2.193220 3.488815 3.874479 3.429916 2.145746 13 H 2.136010 3.490811 4.656600 4.860914 4.023995 14 H 3.492903 2.135278 2.704653 4.014928 4.840571 15 S 2.763183 3.073092 3.060417 3.170646 2.867843 16 O 3.070715 3.668518 4.128731 4.420492 3.942828 17 O 3.003284 2.579783 2.113575 2.559836 2.960086 18 H 2.138843 2.780278 4.231858 4.904365 4.574212 19 H 2.785666 2.138567 3.457912 4.577213 4.893736 6 7 8 9 10 6 C 0.000000 7 C 2.451387 0.000000 8 C 3.776546 2.969736 0.000000 9 H 3.862144 4.667163 2.670652 0.000000 10 H 3.396060 5.286869 4.530904 2.508794 0.000000 11 H 2.144149 4.532301 5.274169 4.294485 2.474464 12 H 1.090753 2.659867 4.665286 4.940718 4.306328 13 H 2.714978 1.080297 4.050013 5.610569 5.915664 14 H 4.649314 4.050341 1.080624 2.480825 4.706428 15 S 2.438227 3.653463 4.114908 3.714838 3.934889 16 O 3.075778 3.444824 4.459466 4.777672 5.282616 17 O 2.978277 4.122416 3.499917 2.456776 3.195383 18 H 3.459889 1.080151 2.737096 4.955866 5.974945 19 H 4.231722 2.739257 1.080749 3.749772 5.512051 11 12 13 14 15 11 H 0.000000 12 H 2.499141 0.000000 13 H 4.715892 2.469194 0.000000 14 H 5.897966 5.609104 5.130604 0.000000 15 S 3.528157 2.875685 4.054716 4.754911 0.000000 16 O 4.601898 3.167147 3.655294 5.214911 1.420572 17 O 3.756874 3.782273 4.807520 3.858893 1.437932 18 H 5.510755 3.739478 1.801520 3.765691 4.383988 19 H 5.966588 4.953998 3.766638 1.802758 4.672582 16 17 18 19 16 O 0.000000 17 O 2.604653 0.000000 18 H 4.051340 4.675866 0.000000 19 H 4.713407 4.300621 2.131591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830323 1.0756179 0.9216526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585164384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573554630427E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107659 -0.000673258 0.000885313 2 6 -0.001539563 -0.000917303 0.001147865 3 6 -0.007277757 -0.002409390 0.003955658 4 6 -0.000656038 -0.000594393 0.000161446 5 6 0.000163225 -0.000073629 0.000700244 6 6 -0.004551299 -0.000578677 0.004710358 7 6 0.000243329 0.000043498 -0.000694951 8 6 0.000478892 0.000706850 -0.000337312 9 1 -0.000847600 -0.000244087 0.000425672 10 1 0.000250769 0.000023783 -0.000069996 11 1 0.000215658 -0.000043655 -0.000171786 12 1 -0.000418553 -0.000019273 0.000395224 13 1 -0.000021585 0.000001556 -0.000031998 14 1 -0.000064735 0.000056031 0.000042900 15 16 0.005166441 0.002130961 -0.006062560 16 8 0.001596443 0.001060220 0.000427481 17 8 0.007893325 0.001337893 -0.005061260 18 1 0.000170792 0.000053161 -0.000193779 19 1 0.000305915 0.000139712 -0.000228518 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893325 RMS 0.002257945 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817743 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835489 0.794507 0.706649 2 6 0 -1.482606 -0.014661 -0.360940 3 6 0 -1.064536 -1.432594 -0.456678 4 6 0 -0.455455 -2.060999 0.587012 5 6 0 0.174462 -1.271456 1.614958 6 6 0 0.155429 0.088878 1.546729 7 6 0 -1.163287 2.069863 0.967009 8 6 0 -2.446984 0.455309 -1.166560 9 1 0 -1.362527 -1.973023 -1.355726 10 1 0 -0.318641 -3.138615 0.602978 11 1 0 0.749197 -1.793484 2.380201 12 1 0 0.718255 0.702453 2.251407 13 1 0 -0.701335 2.654014 1.749636 14 1 0 -2.918609 -0.138710 -1.936270 15 16 0 1.596560 0.135033 -0.454576 16 8 0 1.849859 1.522862 -0.612155 17 8 0 0.839430 -0.789225 -1.246876 18 1 0 -1.907971 2.621758 0.412252 19 1 0 -2.829991 1.464589 -1.117223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487703 0.000000 3 C 2.523048 1.481379 0.000000 4 C 2.883168 2.478135 1.362044 0.000000 5 C 2.472495 2.868725 2.419247 1.441127 0.000000 6 C 1.478366 2.516562 2.795860 2.432326 1.362177 7 C 1.342301 2.492118 3.782042 4.208259 3.657024 8 C 2.494170 1.341611 2.445255 3.656913 4.194108 9 H 3.491473 2.199818 1.090481 2.145868 3.417527 10 H 3.968291 3.470309 2.142368 1.086383 2.180261 11 H 3.465502 3.957147 3.386407 2.176758 1.090151 12 H 2.192914 3.490330 3.882074 3.432853 2.144084 13 H 2.136255 3.490951 4.658336 4.862458 4.024236 14 H 3.492177 2.135218 2.702020 4.016127 4.843699 15 S 2.774565 3.084225 3.088509 3.180916 2.878114 16 O 3.079097 3.678643 4.153624 4.426798 3.946543 17 O 3.021559 2.603207 2.159496 2.580172 2.977385 18 H 2.139096 2.780191 4.231334 4.905971 4.576040 19 H 2.784521 2.139062 3.456417 4.579586 4.896681 6 7 8 9 10 6 C 0.000000 7 C 2.449365 0.000000 8 C 3.777402 2.967622 0.000000 9 H 3.870384 4.666875 2.666200 0.000000 10 H 3.395898 5.289063 4.536232 2.506955 0.000000 11 H 2.142550 4.536536 5.277514 4.295202 2.471473 12 H 1.090788 2.657007 4.665010 4.949671 4.306539 13 H 2.712036 1.080341 4.047937 5.611588 5.917418 14 H 4.651106 4.048207 1.080621 2.474495 4.712434 15 S 2.466619 3.658036 4.118222 3.743283 3.937408 16 O 3.096479 3.445579 4.462051 4.805574 5.282832 17 O 3.007183 4.133587 3.515086 2.502367 3.206669 18 H 3.458343 1.080230 2.734353 4.953308 5.978649 19 H 4.231070 2.736472 1.080636 3.745331 5.518646 11 12 13 14 15 11 H 0.000000 12 H 2.499450 0.000000 13 H 4.720370 2.464873 0.000000 14 H 5.901101 5.609900 5.128500 0.000000 15 S 3.531736 2.900987 4.060066 4.759948 0.000000 16 O 4.600413 3.186469 3.655975 5.220382 1.419529 17 O 3.764620 3.804967 4.817565 3.875731 1.433610 18 H 5.516133 3.736748 1.801557 3.762596 4.383712 19 H 5.971398 4.951623 3.763614 1.802570 4.669173 16 17 18 19 16 O 0.000000 17 O 2.601842 0.000000 18 H 4.047008 4.683558 0.000000 19 H 4.707386 4.308263 2.128016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792889 1.0684232 0.9172111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4965236667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000149 -0.000025 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435646201635E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001380255 -0.000753528 0.001099525 2 6 -0.001810627 -0.000949537 0.001350788 3 6 -0.006953392 -0.002261088 0.003970824 4 6 -0.000607994 -0.000596929 0.000285218 5 6 0.000135206 -0.000184937 0.000682355 6 6 -0.004556751 -0.000676469 0.004553986 7 6 0.000251821 0.000077081 -0.000798004 8 6 0.000524205 0.000786447 -0.000400870 9 1 -0.000881837 -0.000246639 0.000476919 10 1 0.000211556 0.000012080 -0.000057620 11 1 0.000197665 -0.000040786 -0.000145149 12 1 -0.000463681 -0.000033989 0.000423221 13 1 -0.000013848 0.000011128 -0.000049843 14 1 -0.000055788 0.000072348 0.000027401 15 16 0.005384118 0.002272425 -0.006251804 16 8 0.001727638 0.001213523 0.000506654 17 8 0.007773564 0.001096010 -0.005217738 18 1 0.000188682 0.000057127 -0.000215225 19 1 0.000329718 0.000145734 -0.000240638 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773564 RMS 0.002265780 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= -0.0004316957 Current lowest Hessian eigenvalue = 0.0000523300 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007486021 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839976 0.792109 0.710139 2 6 0 -1.488170 -0.017538 -0.356565 3 6 0 -1.084852 -1.439303 -0.444573 4 6 0 -0.457453 -2.062783 0.587589 5 6 0 0.174959 -1.271725 1.617174 6 6 0 0.141808 0.086494 1.560161 7 6 0 -1.162518 2.070193 0.964530 8 6 0 -2.445435 0.457737 -1.167920 9 1 0 -1.393449 -1.981673 -1.338871 10 1 0 -0.311439 -3.139473 0.601253 11 1 0 0.756469 -1.795437 2.376000 12 1 0 0.701670 0.701033 2.266405 13 1 0 -0.701567 2.654682 1.747542 14 1 0 -2.920335 -0.136011 -1.935809 15 16 0 1.602606 0.137540 -0.461746 16 8 0 1.853857 1.525732 -0.610945 17 8 0 0.856814 -0.786807 -1.258501 18 1 0 -1.901496 2.624135 0.404082 19 1 0 -2.818580 1.470943 -1.125858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487798 0.000000 3 C 2.524386 1.480482 0.000000 4 C 2.883010 2.477263 1.359306 0.000000 5 C 2.472290 2.869605 2.421984 1.444218 0.000000 6 C 1.477948 2.518232 2.802090 2.434010 1.359819 7 C 1.342478 2.491979 3.782613 4.209595 3.658306 8 C 2.493273 1.341841 2.444008 3.658811 4.196934 9 H 3.492656 2.198118 1.090490 2.143342 3.420839 10 H 3.968443 3.471108 2.140677 1.086632 2.181092 11 H 3.466861 3.958061 3.387171 2.177957 1.090067 12 H 2.192471 3.491664 3.888715 3.435210 2.142592 13 H 2.136479 3.490956 4.659720 4.864109 4.025167 14 H 3.491467 2.135215 2.700251 4.018180 4.847101 15 S 2.787110 3.096451 3.115953 3.191609 2.888963 16 O 3.088722 3.689924 4.177934 4.433518 3.950820 17 O 3.040989 2.627587 2.204155 2.600666 2.994926 18 H 2.139349 2.779903 4.230680 4.907762 4.578317 19 H 2.783267 2.139481 3.455357 4.582362 4.899769 6 7 8 9 10 6 C 0.000000 7 C 2.447674 0.000000 8 C 3.778105 2.965339 0.000000 9 H 3.877979 4.666541 2.662070 0.000000 10 H 3.395850 5.291212 4.541347 2.505061 0.000000 11 H 2.141277 4.540689 5.280943 4.296173 2.469126 12 H 1.090818 2.654181 4.664553 4.958271 4.306809 13 H 2.709610 1.080375 4.045685 5.612525 5.919325 14 H 4.652745 4.045890 1.080611 2.468640 4.718454 15 S 2.494923 3.662693 4.121632 3.773164 3.941110 16 O 3.117085 3.446313 4.464835 4.834953 5.284134 17 O 3.036239 4.145120 3.530147 2.549088 3.218469 18 H 3.457056 1.080297 2.731363 4.950704 5.982168 19 H 4.230284 2.733380 1.080553 3.741247 5.524908 11 12 13 14 15 11 H 0.000000 12 H 2.499476 0.000000 13 H 4.724870 2.460699 0.000000 14 H 5.904598 5.610541 5.126205 0.000000 15 S 3.536262 2.927801 4.065239 4.764944 0.000000 16 O 4.599595 3.207305 3.656115 5.225856 1.418614 17 O 3.773196 3.829191 4.827908 3.892189 1.430190 18 H 5.521400 3.734038 1.801567 3.759193 4.383098 19 H 5.976055 4.948977 3.760241 1.802408 4.665394 16 17 18 19 16 O 0.000000 17 O 2.600243 0.000000 18 H 4.042208 4.691160 0.000000 19 H 4.701043 4.315501 2.124056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754659 1.0611103 0.9125957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245188313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300019089366E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.97D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001584502 -0.000791948 0.001259388 2 6 -0.001992367 -0.000941400 0.001484468 3 6 -0.006436044 -0.002057209 0.003853340 4 6 -0.000564540 -0.000580708 0.000379173 5 6 0.000097554 -0.000267756 0.000646121 6 6 -0.004396220 -0.000742885 0.004254112 7 6 0.000255537 0.000100342 -0.000859709 8 6 0.000557318 0.000814784 -0.000441738 9 1 -0.000868670 -0.000234997 0.000503721 10 1 0.000171226 0.000003062 -0.000045204 11 1 0.000175351 -0.000036352 -0.000120135 12 1 -0.000481945 -0.000047056 0.000426552 13 1 -0.000003092 0.000020672 -0.000066866 14 1 -0.000040218 0.000084261 0.000008608 15 16 0.005366256 0.002315359 -0.006243010 16 8 0.001785812 0.001282613 0.000566315 17 8 0.007426156 0.000881398 -0.005141517 18 1 0.000196124 0.000056071 -0.000224389 19 1 0.000336263 0.000141748 -0.000239231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426156 RMS 0.002200663 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972441 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845178 0.789513 0.714208 2 6 0 -1.494424 -0.020494 -0.351660 3 6 0 -1.104323 -1.445549 -0.432499 4 6 0 -0.459352 -2.064605 0.588580 5 6 0 0.175322 -1.272354 1.619325 6 6 0 0.128250 0.083945 1.573110 7 6 0 -1.161708 2.070606 0.961816 8 6 0 -2.443736 0.460285 -1.169444 9 1 0 -1.425001 -1.990430 -1.321047 10 1 0 -0.305402 -3.140437 0.599887 11 1 0 0.763122 -1.797228 2.372366 12 1 0 0.684069 0.699193 2.281967 13 1 0 -0.701389 2.655711 1.744774 14 1 0 -2.921497 -0.132842 -1.936015 15 16 0 1.608822 0.140190 -0.469121 16 8 0 1.858102 1.528813 -0.609562 17 8 0 0.873967 -0.784787 -1.270321 18 1 0 -1.894653 2.626573 0.395373 19 1 0 -2.806701 1.477395 -1.134683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487853 0.000000 3 C 2.525390 1.479695 0.000000 4 C 2.882817 2.476655 1.357137 0.000000 5 C 2.472236 2.870538 2.424349 1.446688 0.000000 6 C 1.477532 2.519667 2.807322 2.435332 1.357903 7 C 1.342646 2.491709 3.782955 4.211007 3.659966 8 C 2.492374 1.342055 2.443220 3.661080 4.199850 9 H 3.493786 2.196629 1.090526 2.141182 3.423807 10 H 3.968492 3.471781 2.139331 1.086849 2.181761 11 H 3.468047 3.958993 3.387964 2.178950 1.089987 12 H 2.191944 3.492817 3.894430 3.437084 2.141242 13 H 2.136688 3.490847 4.660816 4.865876 4.026668 14 H 3.490776 2.135260 2.699238 4.020877 4.850692 15 S 2.800715 3.109623 3.142780 3.202686 2.900312 16 O 3.099461 3.702202 4.201684 4.440585 3.955531 17 O 3.061411 2.652802 2.247706 2.621295 3.012620 18 H 2.139589 2.779425 4.229914 4.909641 4.580883 19 H 2.781933 2.139828 3.454672 4.585352 4.902871 6 7 8 9 10 6 C 0.000000 7 C 2.446322 0.000000 8 C 3.778670 2.962937 0.000000 9 H 3.884812 4.666132 2.658347 0.000000 10 H 3.395859 5.293318 4.546230 2.503199 0.000000 11 H 2.140254 4.544751 5.284385 4.297268 2.467313 12 H 1.090845 2.651502 4.663955 4.966282 4.307111 13 H 2.707720 1.080401 4.043308 5.613332 5.921393 14 H 4.654236 4.043446 1.080595 2.463395 4.724445 15 S 2.523086 3.667414 4.125063 3.803867 3.945826 16 O 3.137529 3.447031 4.467778 4.865188 5.286342 17 O 3.065271 4.156883 3.545072 2.596421 3.230739 18 H 3.456032 1.080354 2.728177 4.948068 5.985478 19 H 4.229395 2.730056 1.080493 3.737597 5.530786 11 12 13 14 15 11 H 0.000000 12 H 2.499308 0.000000 13 H 4.729411 2.456833 0.000000 14 H 5.908362 5.611038 5.123779 0.000000 15 S 3.541588 2.955696 4.070166 4.769708 0.000000 16 O 4.599286 3.229173 3.655652 5.231170 1.417793 17 O 3.782392 3.854478 4.838344 3.908162 1.427416 18 H 5.526508 3.731465 1.801558 3.755548 4.382212 19 H 5.980484 4.946167 3.756600 1.802268 4.661323 16 17 18 19 16 O 0.000000 17 O 2.599590 0.000000 18 H 4.037096 4.698635 0.000000 19 H 4.694549 4.322405 2.119791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716274 1.0537203 0.9078452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5472063398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170043805633E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001716215 -0.000794790 0.001361979 2 6 -0.002091445 -0.000906568 0.001555014 3 6 -0.005861804 -0.001844171 0.003663729 4 6 -0.000538696 -0.000552764 0.000443228 5 6 0.000052150 -0.000317861 0.000602390 6 6 -0.004143311 -0.000778600 0.003896194 7 6 0.000256079 0.000111367 -0.000881276 8 6 0.000578371 0.000797657 -0.000460714 9 1 -0.000824770 -0.000215378 0.000509842 10 1 0.000134998 -0.000003135 -0.000034289 11 1 0.000152992 -0.000031418 -0.000099402 12 1 -0.000479018 -0.000057230 0.000412502 13 1 0.000008729 0.000028497 -0.000080882 14 1 -0.000021658 0.000090596 -0.000009886 15 16 0.005202134 0.002290926 -0.006101134 16 8 0.001789528 0.001287999 0.000604914 17 8 0.006976914 0.000712474 -0.004930258 18 1 0.000195188 0.000051480 -0.000223251 19 1 0.000329833 0.000130919 -0.000228700 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976914 RMS 0.002096208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851011 0.786768 0.718785 2 6 0 -1.501271 -0.023503 -0.346294 3 6 0 -1.123059 -1.451405 -0.420448 4 6 0 -0.461251 -2.066453 0.589917 5 6 0 0.175522 -1.273249 1.621424 6 6 0 0.114800 0.081245 1.585597 7 6 0 -1.160855 2.071076 0.958931 8 6 0 -2.441894 0.462870 -1.171103 9 1 0 -1.456680 -1.999129 -1.302522 10 1 0 -0.300374 -3.141486 0.598833 11 1 0 0.769243 -1.798876 2.369169 12 1 0 0.665824 0.696982 2.297801 13 1 0 -0.700746 2.657069 1.741373 14 1 0 -2.921997 -0.129327 -1.936899 15 16 0 1.615166 0.142959 -0.476692 16 8 0 1.862565 1.532039 -0.608022 17 8 0 0.890958 -0.783051 -1.282264 18 1 0 -1.887579 2.628987 0.386320 19 1 0 -2.794552 1.483775 -1.143555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487875 0.000000 3 C 2.526121 1.479003 0.000000 4 C 2.882602 2.476243 1.355401 0.000000 5 C 2.472286 2.871483 2.426375 1.448676 0.000000 6 C 1.477131 2.520885 2.811677 2.436354 1.356327 7 C 1.342803 2.491336 3.783119 4.212454 3.661873 8 C 2.491486 1.342252 2.442797 3.663552 4.202759 9 H 3.494817 2.195327 1.090577 2.139331 3.426434 10 H 3.968472 3.472353 2.138251 1.087040 2.182311 11 H 3.469084 3.959914 3.388732 2.179782 1.089913 12 H 2.191378 3.493800 3.899301 3.438567 2.140021 13 H 2.136888 3.490653 4.661693 4.867738 4.028602 14 H 3.490111 2.135342 2.698832 4.023994 4.854364 15 S 2.815260 3.123603 3.169076 3.214136 2.912097 16 O 3.111163 3.715320 4.224935 4.447957 3.960578 17 O 3.082691 2.678752 2.290347 2.642092 3.030436 18 H 2.139808 2.778788 4.229063 4.911520 4.583592 19 H 2.780555 2.140114 3.454281 4.588392 4.905877 6 7 8 9 10 6 C 0.000000 7 C 2.445289 0.000000 8 C 3.779116 2.960479 0.000000 9 H 3.890853 4.665646 2.655062 0.000000 10 H 3.395890 5.295366 4.550842 2.501434 0.000000 11 H 2.139424 4.548690 5.287761 4.298389 2.465922 12 H 1.090868 2.649050 4.663262 4.973566 4.307420 13 H 2.706336 1.080418 4.040870 5.613993 5.923591 14 H 4.655584 4.040944 1.080573 2.458810 4.730322 15 S 2.551068 3.672185 4.128473 3.834942 3.951409 16 O 3.157760 3.447748 4.470855 4.895801 5.289295 17 O 3.094197 4.168804 3.559856 2.643986 3.243457 18 H 3.455254 1.080406 2.724867 4.945435 5.988551 19 H 4.228439 2.726598 1.080451 3.734406 5.536233 11 12 13 14 15 11 H 0.000000 12 H 2.499019 0.000000 13 H 4.733967 2.453379 0.000000 14 H 5.912264 5.611411 5.121293 0.000000 15 S 3.547568 2.984293 4.074802 4.774118 0.000000 16 O 4.599349 3.251663 3.654574 5.236228 1.417038 17 O 3.792054 3.880470 4.848745 3.923586 1.425103 18 H 5.531398 3.729111 1.801536 3.751755 4.381136 19 H 5.984619 4.943296 3.752793 1.802147 4.657050 16 17 18 19 16 O 0.000000 17 O 2.599666 0.000000 18 H 4.031823 4.706001 0.000000 19 H 4.688056 4.329056 2.115332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678232 1.0462749 0.9029883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0677233625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474682083961E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.87D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780829 -0.000770116 0.001411465 2 6 -0.002121076 -0.000855219 0.001572706 3 6 -0.005298090 -0.001642617 0.003437749 4 6 -0.000533443 -0.000517401 0.000483796 5 6 0.000000071 -0.000339381 0.000557044 6 6 -0.003844041 -0.000786749 0.003526081 7 6 0.000253304 0.000110432 -0.000866935 8 6 0.000586275 0.000744237 -0.000460251 9 1 -0.000764042 -0.000192504 0.000500324 10 1 0.000103872 -0.000006936 -0.000024964 11 1 0.000131960 -0.000026485 -0.000083061 12 1 -0.000461126 -0.000064191 0.000387675 13 1 0.000019888 0.000033573 -0.000090589 14 1 -0.000003288 0.000091277 -0.000025457 15 16 0.004957352 0.002222340 -0.005867959 16 8 0.001754142 0.001250940 0.000622911 17 8 0.006496277 0.000587899 -0.004653369 18 1 0.000188191 0.000044902 -0.000214206 19 1 0.000314603 0.000115998 -0.000212963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496277 RMS 0.001972340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44039 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857378 0.783923 0.723792 2 6 0 -1.508612 -0.026542 -0.340538 3 6 0 -1.141181 -1.456937 -0.408416 4 6 0 -0.463252 -2.068312 0.591552 5 6 0 0.175523 -1.274328 1.623486 6 6 0 0.101496 0.078420 1.597650 7 6 0 -1.159960 2.071577 0.955949 8 6 0 -2.439927 0.465404 -1.172863 9 1 0 -1.488140 -2.007667 -1.283516 10 1 0 -0.296249 -3.142598 0.598071 11 1 0 0.774881 -1.800394 2.366306 12 1 0 0.647243 0.694451 2.313682 13 1 0 -0.699625 2.658691 1.737431 14 1 0 -2.921812 -0.125622 -1.938408 15 16 0 1.621619 0.145828 -0.484438 16 8 0 1.867214 1.535362 -0.606346 17 8 0 0.907857 -0.781504 -1.294307 18 1 0 -1.880393 2.631318 0.377118 19 1 0 -2.782299 1.489941 -1.152379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526637 1.478392 0.000000 4 C 2.882373 2.475963 1.353995 0.000000 5 C 2.472394 2.872398 2.428102 1.450287 0.000000 6 C 1.476754 2.521911 2.815292 2.437137 1.355018 7 C 1.342946 2.490891 3.783154 4.213890 3.663905 8 C 2.490625 1.342431 2.442645 3.666077 4.205568 9 H 3.495730 2.194193 1.090635 2.137745 3.428735 10 H 3.968405 3.472839 2.137376 1.087208 2.182768 11 H 3.469988 3.960795 3.389445 2.180483 1.089843 12 H 2.190808 3.494629 3.903428 3.439738 2.138921 13 H 2.137078 3.490400 4.662406 4.869648 4.030819 14 H 3.489480 2.135448 2.698874 4.027314 4.857993 15 S 2.830621 3.138274 3.194949 3.225966 2.924274 16 O 3.123673 3.729129 4.247761 4.455615 3.965896 17 O 3.104729 2.705358 2.332288 2.663133 3.048393 18 H 2.140002 2.778033 4.228159 4.913328 4.586315 19 H 2.779173 2.140347 3.454105 4.591344 4.908698 6 7 8 9 10 6 C 0.000000 7 C 2.444530 0.000000 8 C 3.779461 2.958030 0.000000 9 H 3.896129 4.665098 2.652211 0.000000 10 H 3.395926 5.297329 4.555133 2.499809 0.000000 11 H 2.138743 4.552459 5.290987 4.299469 2.464850 12 H 1.090888 2.646866 4.662518 4.980075 4.307719 13 H 2.705389 1.080429 4.038436 5.614515 5.925859 14 H 4.656793 4.038453 1.080548 2.454871 4.735974 15 S 2.578838 3.677011 4.131853 3.866092 3.957750 16 O 3.177741 3.448489 4.474060 4.926461 5.292872 17 O 3.122995 4.180860 3.574519 2.691541 3.256643 18 H 3.454688 1.080453 2.721525 4.942848 5.991363 19 H 4.227449 2.723110 1.080423 3.731662 5.541203 11 12 13 14 15 11 H 0.000000 12 H 2.498663 0.000000 13 H 4.738469 2.450379 0.000000 14 H 5.916161 5.611679 5.118819 0.000000 15 S 3.554080 3.013283 4.079137 4.778125 0.000000 16 O 4.599687 3.274450 3.652920 5.240995 1.416327 17 O 3.802092 3.906910 4.859051 3.938453 1.423126 18 H 5.536011 3.727020 1.801504 3.747923 4.379957 19 H 5.988404 4.940460 3.748935 1.802040 4.652664 16 17 18 19 16 O 0.000000 17 O 2.600293 0.000000 18 H 4.026522 4.713316 0.000000 19 H 4.681687 4.335534 2.110814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640909 1.0387806 0.8980440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5879252841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000204 -0.000015 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669223366629E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001788509 -0.000726061 0.001415392 2 6 -0.002095887 -0.000794405 0.001548449 3 6 -0.004773368 -0.001459675 0.003196420 4 6 -0.000546900 -0.000477827 0.000508510 5 6 -0.000057382 -0.000339329 0.000513782 6 6 -0.003526432 -0.000772235 0.003166202 7 6 0.000246184 0.000099320 -0.000822726 8 6 0.000579949 0.000664984 -0.000443516 9 1 -0.000696301 -0.000169322 0.000480092 10 1 0.000077113 -0.000009003 -0.000016727 11 1 0.000112345 -0.000021825 -0.000070180 12 1 -0.000433606 -0.000068123 0.000356996 13 1 0.000029159 0.000035571 -0.000095484 14 1 0.000012605 0.000087047 -0.000036660 15 16 0.004675787 0.002125385 -0.005573633 16 8 0.001691518 0.001188223 0.000622254 17 8 0.006022562 0.000500670 -0.004354682 18 1 0.000177160 0.000037542 -0.000199574 19 1 0.000294002 0.000099064 -0.000194916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022562 RMS 0.001840758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683254 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74549 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864181 0.781022 0.729145 2 6 0 -1.516354 -0.029591 -0.334466 3 6 0 -1.158798 -1.462199 -0.396407 4 6 0 -0.465455 -2.070171 0.593461 5 6 0 0.175277 -1.275528 1.625528 6 6 0 0.088372 0.075504 1.609287 7 6 0 -1.159037 2.072076 0.952949 8 6 0 -2.437866 0.467808 -1.174683 9 1 0 -1.519163 -2.015982 -1.264204 10 1 0 -0.292981 -3.143753 0.597608 11 1 0 0.780047 -1.801792 2.363710 12 1 0 0.628577 0.691654 2.329432 13 1 0 -0.698049 2.660489 1.733078 14 1 0 -2.920982 -0.121892 -1.940438 15 16 0 1.628175 0.148780 -0.492331 16 8 0 1.872024 1.538748 -0.604562 17 8 0 0.924741 -0.780069 -1.306460 18 1 0 -1.873195 2.633522 0.367946 19 1 0 -2.770076 1.495781 -1.161097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487848 0.000000 3 C 2.526995 1.477852 0.000000 4 C 2.882134 2.475763 1.352846 0.000000 5 C 2.472524 2.873247 2.429572 1.451605 0.000000 6 C 1.476403 2.522770 2.818292 2.437734 1.353921 7 C 1.343074 2.490405 3.783102 4.215270 3.665953 8 C 2.489809 1.342593 2.442673 3.668525 4.208197 9 H 3.496523 2.193210 1.090693 2.136389 3.430736 10 H 3.968304 3.473242 2.136664 1.087356 2.183151 11 H 3.470767 3.961604 3.390087 2.181074 1.089777 12 H 2.190259 3.495322 3.906916 3.440666 2.137936 13 H 2.137259 3.490113 4.662997 4.871547 4.033174 14 H 3.488890 2.135566 2.699212 4.030638 4.861461 15 S 2.846678 3.153537 3.220508 3.238205 2.936816 16 O 3.136836 3.743494 4.270234 4.463559 3.971448 17 O 3.127449 2.732569 2.373738 2.684531 3.066550 18 H 2.140170 2.777209 4.227236 4.915009 4.588945 19 H 2.777828 2.140537 3.454071 4.594101 4.911266 6 7 8 9 10 6 C 0.000000 7 C 2.443995 0.000000 8 C 3.779719 2.955655 0.000000 9 H 3.900697 4.664513 2.649762 0.000000 10 H 3.395959 5.299170 4.559049 2.498347 0.000000 11 H 2.138179 4.556002 5.293985 4.300466 2.464014 12 H 1.090904 2.644964 4.661760 4.985811 4.307997 13 H 2.704797 1.080435 4.036073 5.614918 5.928119 14 H 4.657867 4.036042 1.080522 2.451523 4.741278 15 S 2.606369 3.681909 4.135223 3.897142 3.964793 16 O 3.197441 3.449292 4.477400 4.956953 5.297006 17 O 3.151682 4.193065 3.589107 2.738966 3.270371 18 H 3.454292 1.080496 2.718248 4.940358 5.993891 19 H 4.226457 2.719697 1.080406 3.729328 5.545658 11 12 13 14 15 11 H 0.000000 12 H 2.498279 0.000000 13 H 4.742828 2.447832 0.000000 14 H 5.919913 5.611864 5.116423 0.000000 15 S 3.561043 3.042410 4.083190 4.781747 0.000000 16 O 4.600246 3.297279 3.650772 5.245493 1.415651 17 O 3.812480 3.933624 4.869258 3.952810 1.421403 18 H 5.540287 3.725203 1.801466 3.744168 4.378768 19 H 5.991797 4.937738 3.745142 1.801946 4.648254 16 17 18 19 16 O 0.000000 17 O 2.601330 0.000000 18 H 4.021314 4.720665 0.000000 19 H 4.675540 4.341923 2.106376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604590 1.0312326 0.8930234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1087102526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172909307435E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001750938 -0.000669856 0.001382500 2 6 -0.002029516 -0.000728921 0.001492333 3 6 -0.004296155 -0.001296149 0.002952077 4 6 -0.000575249 -0.000436827 0.000524076 5 6 -0.000118577 -0.000325003 0.000475217 6 6 -0.003207175 -0.000740502 0.002826319 7 6 0.000233489 0.000080540 -0.000755533 8 6 0.000559071 0.000570151 -0.000413884 9 1 -0.000627671 -0.000147387 0.000453189 10 1 0.000053642 -0.000010014 -0.000008997 11 1 0.000093910 -0.000017641 -0.000059593 12 1 -0.000400460 -0.000069438 0.000323734 13 1 0.000035855 0.000034735 -0.000095760 14 1 0.000024718 0.000079090 -0.000043129 15 16 0.004384997 0.002010673 -0.005241283 16 8 0.001610660 0.001111679 0.000605754 17 8 0.005575285 0.000443028 -0.004059317 18 1 0.000163604 0.000030251 -0.000181346 19 1 0.000270510 0.000081591 -0.000176356 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575285 RMS 0.001708368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004813961 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05061 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871324 0.778104 0.734759 2 6 0 -1.524410 -0.032632 -0.328149 3 6 0 -1.176003 -1.467232 -0.384426 4 6 0 -0.467954 -2.072020 0.595641 5 6 0 0.174737 -1.276801 1.627572 6 6 0 0.075463 0.072529 1.620521 7 6 0 -1.158107 2.072543 0.950012 8 6 0 -2.435757 0.470010 -1.176522 9 1 0 -1.549616 -2.024041 -1.244721 10 1 0 -0.290576 -3.144943 0.597482 11 1 0 0.784716 -1.803081 2.361352 12 1 0 0.610032 0.688644 2.344908 13 1 0 -0.696076 2.662363 1.728463 14 1 0 -2.919602 -0.118294 -1.942853 15 16 0 1.634840 0.151802 -0.500345 16 8 0 1.876970 1.542173 -0.602697 17 8 0 0.941689 -0.778679 -1.318756 18 1 0 -1.866078 2.635573 0.358970 19 1 0 -2.757996 1.501208 -1.169673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487813 0.000000 3 C 2.527239 1.477373 0.000000 4 C 2.881887 2.475599 1.351900 0.000000 5 C 2.472649 2.874004 2.430822 1.452690 0.000000 6 C 1.476081 2.523483 2.820787 2.438191 1.352995 7 C 1.343187 2.489907 3.782995 4.216551 3.667924 8 C 2.489050 1.342736 2.442806 3.670794 4.210578 9 H 3.497205 2.192362 1.090748 2.135234 3.432466 10 H 3.968175 3.473560 2.136081 1.087488 2.183473 11 H 3.471425 3.962319 3.390651 2.181570 1.089715 12 H 2.189748 3.495899 3.909857 3.441403 2.137060 13 H 2.137426 3.489812 4.663495 4.873368 4.035530 14 H 3.488349 2.135689 2.699715 4.033803 4.864668 15 S 2.863318 3.169310 3.245850 3.250894 2.949718 16 O 3.150509 3.758294 4.292412 4.471810 3.977224 17 O 3.150796 2.760350 2.414891 2.706426 3.084994 18 H 2.140313 2.776362 4.226328 4.916523 4.591398 19 H 2.776557 2.140691 3.454120 4.596584 4.913535 6 7 8 9 10 6 C 0.000000 7 C 2.443631 0.000000 8 C 3.779903 2.953414 0.000000 9 H 3.904625 4.663919 2.647676 0.000000 10 H 3.395985 5.300854 4.562541 2.497061 0.000000 11 H 2.137705 4.559266 5.296692 4.301359 2.463348 12 H 1.090916 2.643336 4.661019 4.990808 4.308245 13 H 2.704471 1.080438 4.033838 5.615224 5.930291 14 H 4.658804 4.033770 1.080495 2.448698 4.746123 15 S 2.633631 3.686914 4.138627 3.927995 3.972528 16 O 3.216828 3.450201 4.480896 4.987140 5.301674 17 O 3.180291 4.205463 3.603693 2.786218 3.284761 18 H 3.454024 1.080535 2.715131 4.938013 5.996120 19 H 4.225493 2.716456 1.080395 3.727358 5.549569 11 12 13 14 15 11 H 0.000000 12 H 2.497894 0.000000 13 H 4.746945 2.445708 0.000000 14 H 5.923399 5.611983 5.114165 0.000000 15 S 3.568415 3.071464 4.087013 4.785052 0.000000 16 O 4.601014 3.319943 3.648246 5.249787 1.415004 17 O 3.823250 3.960488 4.879405 3.966758 1.419877 18 H 5.544176 3.723654 1.801425 3.740599 4.377666 19 H 5.994770 4.935194 3.741522 1.801863 4.643910 16 17 18 19 16 O 0.000000 17 O 2.602661 0.000000 18 H 4.016308 4.728153 0.000000 19 H 4.669694 4.348307 2.102153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569481 1.0236185 0.8879308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302936058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270607689117E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001679475 -0.000607453 0.001321515 2 6 -0.001933682 -0.000662080 0.001413232 3 6 -0.003865773 -0.001150324 0.002711874 4 6 -0.000614138 -0.000396841 0.000535618 5 6 -0.000181700 -0.000302837 0.000443141 6 6 -0.002896007 -0.000696644 0.002509868 7 6 0.000214249 0.000056847 -0.000672357 8 6 0.000524343 0.000468812 -0.000374597 9 1 -0.000561565 -0.000127366 0.000422562 10 1 0.000032583 -0.000010531 -0.000001349 11 1 0.000076447 -0.000014078 -0.000050365 12 1 -0.000364460 -0.000068586 0.000289918 13 1 0.000039749 0.000031659 -0.000092066 14 1 0.000032594 0.000068726 -0.000045269 15 16 0.004101163 0.001885477 -0.004889062 16 8 0.001518427 0.001029143 0.000576614 17 8 0.005162917 0.000407981 -0.003779918 18 1 0.000148553 0.000023506 -0.000161122 19 1 0.000245774 0.000064590 -0.000158236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162917 RMS 0.001579286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026721 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35572 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878714 0.775203 0.740552 2 6 0 -1.532700 -0.035646 -0.321657 3 6 0 -1.192862 -1.472067 -0.372486 4 6 0 -0.470845 -2.073858 0.598105 5 6 0 0.173847 -1.278112 1.629649 6 6 0 0.062803 0.069527 1.631350 7 6 0 -1.157202 2.072948 0.947216 8 6 0 -2.433655 0.471952 -1.178337 9 1 0 -1.579414 -2.031827 -1.225176 10 1 0 -0.289084 -3.146167 0.597756 11 1 0 0.788837 -1.804272 2.359235 12 1 0 0.591787 0.685471 2.359981 13 1 0 -0.693791 2.664216 1.723747 14 1 0 -2.917802 -0.114965 -1.945502 15 16 0 1.641630 0.154880 -0.508452 16 8 0 1.882028 1.545622 -0.600783 17 8 0 0.958781 -0.777275 -1.331240 18 1 0 -1.859131 2.637453 0.350340 19 1 0 -2.746159 1.506158 -1.178078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487771 0.000000 3 C 2.527402 1.476949 0.000000 4 C 2.881630 2.475440 1.351114 0.000000 5 C 2.472747 2.874651 2.431883 1.453589 0.000000 6 C 1.475789 2.524070 2.822865 2.438539 1.352207 7 C 1.343283 2.489420 3.782858 4.217697 3.669743 8 C 2.488360 1.342862 2.442985 3.672808 4.212668 9 H 3.497783 2.191636 1.090796 2.134256 3.433953 10 H 3.968021 3.473793 2.135602 1.087605 2.183743 11 H 3.471966 3.962922 3.391134 2.181984 1.089657 12 H 2.189287 3.496375 3.912329 3.441989 2.136286 13 H 2.137578 3.489513 4.663915 4.875051 4.037772 14 H 3.487860 2.135807 2.700282 4.036682 4.867536 15 S 2.880441 3.185524 3.271053 3.264091 2.962993 16 O 3.164557 3.773418 4.314339 4.480399 3.983238 17 O 3.174728 2.788682 2.455914 2.728979 3.103840 18 H 2.140435 2.775536 4.225464 4.917843 4.593613 19 H 2.775390 2.140818 3.454205 4.598739 4.915478 6 7 8 9 10 6 C 0.000000 7 C 2.443389 0.000000 8 C 3.780025 2.951355 0.000000 9 H 3.907980 4.663340 2.645909 0.000000 10 H 3.396002 5.302350 4.565575 2.495954 0.000000 11 H 2.137303 4.562204 5.299063 4.302139 2.462804 12 H 1.090923 2.641962 4.660320 4.995115 4.308459 13 H 2.704327 1.080439 4.031778 5.615452 5.932301 14 H 4.659605 4.031687 1.080469 2.446327 4.750421 15 S 2.660589 3.692075 4.142128 3.958599 3.980988 16 O 3.235870 3.451274 4.484579 5.016930 5.306893 17 O 3.208862 4.218118 3.618366 2.833299 3.299976 18 H 3.453848 1.080570 2.712255 4.935856 5.998043 19 H 4.224578 2.713468 1.080389 3.725702 5.552921 11 12 13 14 15 11 H 0.000000 12 H 2.497528 0.000000 13 H 4.750728 2.443960 0.000000 14 H 5.926525 5.612050 5.112090 0.000000 15 S 3.576194 3.100259 4.090681 4.788147 0.000000 16 O 4.602018 3.342260 3.645482 5.253969 1.414384 17 O 3.834476 3.987408 4.889561 3.980436 1.418511 18 H 5.547641 3.722351 1.801383 3.737310 4.376759 19 H 5.997310 4.932877 3.738168 1.801789 4.639724 16 17 18 19 16 O 0.000000 17 O 2.604190 0.000000 18 H 4.011608 4.735896 0.000000 19 H 4.664219 4.354780 2.098263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2535722 1.0159222 0.8827649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1524395236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360329137686E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001584249 -0.000543457 0.001240539 2 6 -0.001818051 -0.000596236 0.001318767 3 6 -0.003477950 -0.001019844 0.002479804 4 6 -0.000659331 -0.000359831 0.000546524 5 6 -0.000244891 -0.000277887 0.000418512 6 6 -0.002598455 -0.000644982 0.002217457 7 6 0.000188032 0.000030845 -0.000579745 8 6 0.000477440 0.000368309 -0.000328623 9 1 -0.000499645 -0.000109444 0.000390174 10 1 0.000013388 -0.000010963 0.000006424 11 1 0.000059879 -0.000011241 -0.000041839 12 1 -0.000327441 -0.000065987 0.000256767 13 1 0.000040950 0.000027091 -0.000085301 14 1 0.000036395 0.000057199 -0.000043907 15 16 0.003832906 0.001754979 -0.004531165 16 8 0.001420087 0.000945606 0.000538090 17 8 0.004787450 0.000389565 -0.003521371 18 1 0.000132664 0.000017528 -0.000140153 19 1 0.000220824 0.000048751 -0.000140953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787450 RMS 0.001455964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257986 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66084 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886265 0.772345 0.746446 2 6 0 -1.541149 -0.038619 -0.315058 3 6 0 -1.209423 -1.476724 -0.360601 4 6 0 -0.474215 -2.075686 0.600882 5 6 0 0.172553 -1.279443 1.631795 6 6 0 0.050432 0.066527 1.641766 7 6 0 -1.156366 2.073265 0.944633 8 6 0 -2.431621 0.473593 -1.180082 9 1 0 -1.608493 -2.039329 -1.205669 10 1 0 -0.288585 -3.147435 0.598511 11 1 0 0.792339 -1.805383 2.357389 12 1 0 0.574009 0.682188 2.374532 13 1 0 -0.691299 2.665960 1.719082 14 1 0 -2.915735 -0.112013 -1.948236 15 16 0 1.648565 0.158001 -0.516630 16 8 0 1.887178 1.549083 -0.598849 17 8 0 0.976093 -0.775808 -1.343958 18 1 0 -1.852448 2.639151 0.342189 19 1 0 -2.734660 1.510590 -1.186281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487725 0.000000 3 C 2.527508 1.476572 0.000000 4 C 2.881363 2.475265 1.350457 0.000000 5 C 2.472806 2.875179 2.432780 1.454336 0.000000 6 C 1.475526 2.524549 2.824594 2.438805 1.351535 7 C 1.343364 2.488962 3.782708 4.218683 3.671358 8 C 2.487747 1.342970 2.443165 3.674519 4.214440 9 H 3.498268 2.191019 1.090835 2.133433 3.435223 10 H 3.967843 3.473941 2.135208 1.087709 2.183968 11 H 3.472396 3.963407 3.391539 2.182325 1.089603 12 H 2.188879 3.496763 3.914395 3.442452 2.135608 13 H 2.137712 3.489229 4.664265 4.876546 4.039810 14 H 3.487427 2.135917 2.700838 4.039187 4.870014 15 S 2.897955 3.202118 3.296174 3.277862 2.976673 16 O 3.178857 3.788767 4.336036 4.489374 3.989520 17 O 3.199210 2.817550 2.496949 2.752359 3.123209 18 H 2.140537 2.774767 4.224668 4.918956 4.595551 19 H 2.774347 2.140921 3.454293 4.600536 4.917084 6 7 8 9 10 6 C 0.000000 7 C 2.443227 0.000000 8 C 3.780094 2.949515 0.000000 9 H 3.910824 4.662794 2.644423 0.000000 10 H 3.396007 5.303636 4.568133 2.495020 0.000000 11 H 2.136958 4.564783 5.301071 4.302803 2.462347 12 H 1.090926 2.640815 4.659678 4.998781 4.308635 13 H 2.704293 1.080438 4.029931 5.615618 5.934090 14 H 4.660272 4.029827 1.080445 2.444347 4.754117 15 S 2.687204 3.697453 4.145803 3.988917 3.990238 16 O 3.254529 3.452573 4.488489 5.046250 5.312711 17 O 3.237425 4.231105 3.633232 2.880225 3.316205 18 H 3.453730 1.080600 2.709684 4.933919 5.999662 19 H 4.223731 2.710795 1.080385 3.724319 5.555714 11 12 13 14 15 11 H 0.000000 12 H 2.497193 0.000000 13 H 4.754107 2.442533 0.000000 14 H 5.929226 5.612075 5.110232 0.000000 15 S 3.584408 3.128619 4.094292 4.791162 0.000000 16 O 4.603309 3.364062 3.642632 5.258142 1.413791 17 O 3.846266 4.014299 4.899814 3.994008 1.417283 18 H 5.550659 3.721266 1.801339 3.734371 4.376159 19 H 5.999417 4.930814 3.735150 1.801722 4.635794 16 17 18 19 16 O 0.000000 17 O 2.605835 0.000000 18 H 4.007319 4.744015 0.000000 19 H 4.659178 4.361440 2.094795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503403 1.0081264 0.8775207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6746543911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442500895849E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473833 -0.000481220 0.001146725 2 6 -0.001690366 -0.000533103 0.001215369 3 6 -0.003127565 -0.000902462 0.002257929 4 6 -0.000706900 -0.000327163 0.000558591 5 6 -0.000306352 -0.000253766 0.000401466 6 6 -0.002317619 -0.000588958 0.001948660 7 6 0.000155055 0.000004765 -0.000483446 8 6 0.000420788 0.000274095 -0.000278615 9 1 -0.000442575 -0.000093579 0.000357249 10 1 -0.000004191 -0.000011562 0.000014371 11 1 0.000044248 -0.000009183 -0.000033632 12 1 -0.000290623 -0.000062011 0.000225025 13 1 0.000039778 0.000021759 -0.000076434 14 1 0.000036662 0.000045547 -0.000040010 15 16 0.003584017 0.001623034 -0.004178458 16 8 0.001319696 0.000864118 0.000493243 17 8 0.004447114 0.000382781 -0.003284031 18 1 0.000116368 0.000012380 -0.000119392 19 1 0.000196297 0.000034528 -0.000124609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447114 RMS 0.001339826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465076 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96595 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893900 0.769552 0.752370 2 6 0 -1.549689 -0.041534 -0.308415 3 6 0 -1.225707 -1.481215 -0.348795 4 6 0 -0.478149 -2.077512 0.604007 5 6 0 0.170799 -1.280784 1.634054 6 6 0 0.038394 0.063553 1.651747 7 6 0 -1.155650 2.073472 0.942326 8 6 0 -2.429723 0.474905 -1.181710 9 1 0 -1.636792 -2.046535 -1.186298 10 1 0 -0.289174 -3.148767 0.599841 11 1 0 0.795144 -1.806438 2.355863 12 1 0 0.556853 0.678849 2.388445 13 1 0 -0.688717 2.667524 1.714609 14 1 0 -2.913560 -0.109512 -1.950913 15 16 0 1.655667 0.161153 -0.524857 16 8 0 1.892403 1.552546 -0.596925 17 8 0 0.993690 -0.774232 -1.356955 18 1 0 -1.846132 2.640653 0.334633 19 1 0 -2.723595 1.514477 -1.194239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487678 0.000000 3 C 2.527570 1.476238 0.000000 4 C 2.881082 2.475060 1.349905 0.000000 5 C 2.472818 2.875589 2.433535 1.454959 0.000000 6 C 1.475292 2.524933 2.826027 2.439003 1.350958 7 C 1.343430 2.488548 3.782552 4.219495 3.672736 8 C 2.487214 1.343061 2.443320 3.675903 4.215886 9 H 3.498666 2.190501 1.090866 2.132746 3.436298 10 H 3.967641 3.474007 2.134885 1.087803 2.184154 11 H 3.472720 3.963774 3.391869 2.182603 1.089553 12 H 2.188528 3.497074 3.916105 3.442815 2.135019 13 H 2.137827 3.488968 4.664550 4.877822 4.041583 14 H 3.487050 2.136016 2.701333 4.041271 4.872077 15 S 2.915776 3.219043 3.321248 3.292283 2.990804 16 O 3.193299 3.804251 4.357509 4.498786 3.996116 17 O 3.224208 2.846939 2.538097 2.776729 3.143228 18 H 2.140624 2.774079 4.223955 4.919860 4.597193 19 H 2.773442 2.141006 3.454362 4.601967 4.918358 6 7 8 9 10 6 C 0.000000 7 C 2.443111 0.000000 8 C 3.780118 2.947916 0.000000 9 H 3.913211 4.662295 2.643184 0.000000 10 H 3.395998 5.304701 4.570216 2.494250 0.000000 11 H 2.136660 4.566989 5.302708 4.303355 2.461951 12 H 1.090923 2.639868 4.659103 5.001858 4.308771 13 H 2.704312 1.080438 4.028318 5.615733 5.935619 14 H 4.660809 4.028213 1.080424 2.442709 4.757186 15 S 2.713430 3.703119 4.149736 4.018915 4.000365 16 O 3.272762 3.454169 4.492667 5.075033 5.319198 17 O 3.266001 4.244500 3.648399 2.926998 3.333648 18 H 3.453646 1.080625 2.707460 4.932219 6.000986 19 H 4.222961 2.708475 1.080383 3.723171 5.557964 11 12 13 14 15 11 H 0.000000 12 H 2.496897 0.000000 13 H 4.757035 2.441378 0.000000 14 H 5.931472 5.612068 5.108612 0.000000 15 S 3.593113 3.156379 4.097956 4.794240 0.000000 16 O 4.604965 3.385184 3.639855 5.262414 1.413227 17 O 3.858742 4.041076 4.910263 4.007648 1.416173 18 H 5.553227 3.720371 1.801296 3.731827 4.375985 19 H 6.001101 4.929020 3.732512 1.801661 4.632224 16 17 18 19 16 O 0.000000 17 O 2.607533 0.000000 18 H 4.003551 4.752631 0.000000 19 H 4.654639 4.368395 2.091809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472569 1.0002161 0.8721910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1963538035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517616116201E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355214 -0.000422999 0.001046129 2 6 -0.001556688 -0.000473886 0.001108289 3 6 -0.002809864 -0.000796425 0.002047243 4 6 -0.000753293 -0.000299543 0.000572275 5 6 -0.000364392 -0.000232705 0.000391446 6 6 -0.002055276 -0.000531230 0.001702866 7 6 0.000116196 -0.000019637 -0.000388192 8 6 0.000357259 0.000189802 -0.000226904 9 1 -0.000390492 -0.000079646 0.000324530 10 1 -0.000020201 -0.000012436 0.000022373 11 1 0.000029657 -0.000007900 -0.000025579 12 1 -0.000254843 -0.000056997 0.000195171 13 1 0.000036667 0.000016286 -0.000066375 14 1 0.000034135 0.000034546 -0.000034502 15 16 0.003355292 0.001492571 -0.003839024 16 8 0.001220363 0.000786445 0.000444792 17 8 0.004138114 0.000383513 -0.003065794 18 1 0.000099987 0.000008042 -0.000099547 19 1 0.000172594 0.000022198 -0.000109198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138114 RMS 0.001231616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616267 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27106 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901547 0.766841 0.758258 2 6 0 -1.558257 -0.044379 -0.301788 3 6 0 -1.241715 -1.485544 -0.337098 4 6 0 -0.482719 -2.079351 0.607523 5 6 0 0.168536 -1.282138 1.636472 6 6 0 0.026733 0.060629 1.661271 7 6 0 -1.155114 2.073551 0.940349 8 6 0 -2.428029 0.475876 -1.183178 9 1 0 -1.664243 -2.053431 -1.167165 10 1 0 -0.290948 -3.150187 0.601843 11 1 0 0.797166 -1.807463 2.354720 12 1 0 0.540471 0.675506 2.401607 13 1 0 -0.686170 2.668854 1.710448 14 1 0 -2.911436 -0.107508 -1.953409 15 16 0 1.662960 0.164323 -0.533117 16 8 0 1.897686 1.556005 -0.595037 17 8 0 1.011626 -0.772512 -1.370264 18 1 0 -1.840291 2.641947 0.327772 19 1 0 -2.713061 1.517810 -1.201896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487630 0.000000 3 C 2.527600 1.475942 0.000000 4 C 2.880790 2.474821 1.349441 0.000000 5 C 2.472783 2.875885 2.434166 1.455479 0.000000 6 C 1.475083 2.525237 2.827206 2.439148 1.350462 7 C 1.343482 2.488183 3.782398 4.220129 3.673865 8 C 2.486761 1.343137 2.443432 3.676959 4.217012 9 H 3.498985 2.190069 1.090888 2.132179 3.437201 10 H 3.967418 3.473998 2.134620 1.087887 2.184305 11 H 3.472947 3.964028 3.392131 2.182826 1.089505 12 H 2.188231 3.497319 3.917503 3.443094 2.134511 13 H 2.137921 3.488733 4.664772 4.878861 4.043060 14 H 3.486729 2.136101 2.701742 4.042920 4.873729 15 S 2.933832 3.236249 3.346285 3.307427 3.005440 16 O 3.207786 3.819786 4.378743 4.508691 4.003080 17 O 3.249683 2.876824 2.579417 2.802238 3.164013 18 H 2.140696 2.773488 4.223331 4.920560 4.598535 19 H 2.772677 2.141074 3.454399 4.603041 4.919313 6 7 8 9 10 6 C 0.000000 7 C 2.443019 0.000000 8 C 3.780102 2.946565 0.000000 9 H 3.915188 4.661846 2.642162 0.000000 10 H 3.395975 5.305545 4.571843 2.493632 0.000000 11 H 2.136401 4.568820 5.303984 4.303802 2.461601 12 H 1.090916 2.639093 4.658597 5.004398 4.308867 13 H 2.704345 1.080438 4.026946 5.615804 5.936871 14 H 4.661225 4.026850 1.080405 2.441370 4.759639 15 S 2.739220 3.709150 4.154014 4.048546 4.011467 16 O 3.290522 3.456133 4.497155 5.103204 5.326432 17 O 3.294592 4.258376 3.663973 2.973596 3.352497 18 H 3.453578 1.080645 2.705599 4.930760 6.002032 19 H 4.222270 2.706522 1.080380 3.722229 5.559703 11 12 13 14 15 11 H 0.000000 12 H 2.496643 0.000000 13 H 4.759494 2.440448 0.000000 14 H 5.933258 5.612035 5.107234 0.000000 15 S 3.602380 3.183378 4.101789 4.797522 0.000000 16 O 4.607074 3.405464 3.637308 5.266888 1.412695 17 O 3.872030 4.067647 4.921005 4.021530 1.415171 18 H 5.555353 3.719639 1.801254 3.729696 4.376359 19 H 6.002387 4.927492 3.730272 1.801606 4.629119 16 17 18 19 16 O 0.000000 17 O 2.609228 0.000000 18 H 4.000415 4.761857 0.000000 19 H 4.650669 4.375753 2.089328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443226 0.9921799 0.8667684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7170029943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586201403746E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.60D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233920 -0.000370148 0.000943671 2 6 -0.001421690 -0.000419371 0.001001662 3 6 -0.002520901 -0.000700414 0.001848221 4 6 -0.000795365 -0.000277059 0.000587002 5 6 -0.000417467 -0.000215764 0.000387345 6 6 -0.001812553 -0.000473852 0.001479589 7 6 0.000072902 -0.000041120 -0.000297633 8 6 0.000289888 0.000117448 -0.000175529 9 1 -0.000343305 -0.000067522 0.000292488 10 1 -0.000034554 -0.000013570 0.000030216 11 1 0.000016242 -0.000007333 -0.000017661 12 1 -0.000220739 -0.000051268 0.000167529 13 1 0.000032092 0.000011134 -0.000055891 14 1 0.000029600 0.000024713 -0.000028164 15 16 0.003145833 0.001365865 -0.003518563 16 8 0.001124411 0.000713490 0.000395016 17 8 0.003855714 0.000388417 -0.002863464 18 1 0.000083817 0.000004460 -0.000081123 19 1 0.000149995 0.000011893 -0.000094711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855714 RMS 0.001131607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57615 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909141 0.764225 0.764053 2 6 0 -1.566793 -0.047143 -0.295230 3 6 0 -1.257431 -1.489712 -0.325550 4 6 0 -0.487984 -2.081218 0.611469 5 6 0 0.165717 -1.283513 1.639099 6 6 0 0.015496 0.057775 1.670312 7 6 0 -1.154820 2.073490 0.938745 8 6 0 -2.426604 0.476507 -1.184441 9 1 0 -1.690766 -2.060003 -1.148382 10 1 0 -0.293994 -3.151724 0.604608 11 1 0 0.798328 -1.808491 2.354031 12 1 0 0.525002 0.672210 2.413916 13 1 0 -0.683785 2.669917 1.706696 14 1 0 -2.909509 -0.106013 -1.955618 15 16 0 1.670463 0.167499 -0.541399 16 8 0 1.903016 1.559452 -0.593212 17 8 0 1.029933 -0.770619 -1.383900 18 1 0 -1.835037 2.643018 0.321682 19 1 0 -2.703152 1.520595 -1.209187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487584 0.000000 3 C 2.527602 1.475679 0.000000 4 C 2.880486 2.474549 1.349049 0.000000 5 C 2.472702 2.876079 2.434690 1.455912 0.000000 6 C 1.474900 2.525470 2.828166 2.439248 1.350035 7 C 1.343521 2.487871 3.782245 4.220589 3.674749 8 C 2.486385 1.343198 2.443497 3.677703 4.217841 9 H 3.499230 2.189713 1.090900 2.131716 3.437953 10 H 3.967176 3.473924 2.134405 1.087963 2.184426 11 H 3.473088 3.964180 3.392332 2.183002 1.089461 12 H 2.187985 3.497505 3.918628 3.443301 2.134076 13 H 2.137995 3.488528 4.664934 4.879666 4.044234 14 H 3.486459 2.136174 2.702056 4.044151 4.874988 15 S 2.952057 3.253689 3.371276 3.323360 3.020640 16 O 3.222233 3.835299 4.399713 4.519139 4.010470 17 O 3.275585 2.907164 2.620922 2.829000 3.185663 18 H 2.140757 2.772996 4.222795 4.921070 4.599593 19 H 2.772047 2.141129 3.454399 4.603782 4.919976 6 7 8 9 10 6 C 0.000000 7 C 2.442936 0.000000 8 C 3.780054 2.945456 0.000000 9 H 3.916803 4.661448 2.641333 0.000000 10 H 3.395937 5.306178 4.573049 2.493151 0.000000 11 H 2.136175 4.570294 5.304921 4.304154 2.461284 12 H 1.090905 2.638468 4.658159 5.006454 4.308923 13 H 2.704367 1.080439 4.025809 5.615837 5.937848 14 H 4.661528 4.025730 1.080389 2.440295 4.761515 15 S 2.764529 3.715622 4.158719 4.077751 4.023638 16 O 3.307765 3.458538 4.501993 5.130687 5.334492 17 O 3.323180 4.272795 3.680048 3.019964 3.372923 18 H 3.453514 1.080659 2.704096 4.929535 6.002824 19 H 4.221658 2.704928 1.080376 3.721465 5.560976 11 12 13 14 15 11 H 0.000000 12 H 2.496432 0.000000 13 H 4.761495 2.439704 0.000000 14 H 5.934606 5.611980 5.106092 0.000000 15 S 3.612294 3.209470 4.105911 4.801142 0.000000 16 O 4.609731 3.424754 3.635140 5.271653 1.412197 17 O 3.886251 4.093912 4.932129 4.035810 1.414267 18 H 5.557066 3.719046 1.801213 3.727970 4.377400 19 H 6.003306 4.926216 3.728425 1.801555 4.626588 16 17 18 19 16 O 0.000000 17 O 2.610880 0.000000 18 H 3.998023 4.771790 0.000000 19 H 4.647335 4.383618 2.087347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415351 0.9840127 0.8612465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2362284313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648793638180E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114220 -0.000323300 0.000843184 2 6 -0.001288922 -0.000370009 0.000898594 3 6 -0.002257627 -0.000613558 0.001661178 4 6 -0.000830406 -0.000259238 0.000601491 5 6 -0.000464244 -0.000203062 0.000387710 6 6 -0.001590252 -0.000418444 0.001278490 7 6 0.000027046 -0.000058938 -0.000214368 8 6 0.000221626 0.000057745 -0.000126258 9 1 -0.000300811 -0.000057032 0.000261484 10 1 -0.000047101 -0.000014855 0.000037633 11 1 0.000004130 -0.000007374 -0.000009963 12 1 -0.000188836 -0.000045147 0.000142328 13 1 0.000026533 0.000006602 -0.000045586 14 1 0.000023810 0.000016323 -0.000021614 15 16 0.002953904 0.001244620 -0.003220756 16 8 0.001033503 0.000645632 0.000345709 17 8 0.003594988 0.000394845 -0.002673638 18 1 0.000068166 0.000001565 -0.000064451 19 1 0.000128713 0.000003626 -0.000081169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594988 RMS 0.001039728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88125 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916628 0.761711 0.769709 2 6 0 -1.575241 -0.049818 -0.288790 3 6 0 -1.272824 -1.493717 -0.314194 4 6 0 -0.493982 -2.083129 0.615880 5 6 0 0.162308 -1.284922 1.641979 6 6 0 0.004722 0.055007 1.678850 7 6 0 -1.154828 2.073281 0.937543 8 6 0 -2.425507 0.476811 -1.185464 9 1 0 -1.716281 -2.066234 -1.130064 10 1 0 -0.298376 -3.153405 0.608213 11 1 0 0.798558 -1.809554 2.353865 12 1 0 0.510563 0.669011 2.425285 13 1 0 -0.681683 2.670697 1.703427 14 1 0 -2.907908 -0.105017 -1.957459 15 16 0 1.678193 0.170669 -0.549694 16 8 0 1.908383 1.562881 -0.591472 17 8 0 1.048620 -0.768532 -1.397862 18 1 0 -1.830474 2.643856 0.316422 19 1 0 -2.693958 1.522851 -1.216042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.527583 1.475447 0.000000 4 C 2.880174 2.474247 1.348717 0.000000 5 C 2.472582 2.876183 2.435121 1.456273 0.000000 6 C 1.474738 2.525645 2.828939 2.439310 1.349667 7 C 1.343549 2.487607 3.782095 4.220891 3.675405 8 C 2.486078 1.343247 2.443515 3.678167 4.218402 9 H 3.499408 2.189422 1.090905 2.131343 3.438571 10 H 3.966919 3.473795 2.134232 1.088031 2.184520 11 H 3.473155 3.964242 3.392479 2.183138 1.089419 12 H 2.187784 3.497642 3.919516 3.443448 2.133707 13 H 2.138050 3.488349 4.665039 4.880251 4.045123 14 H 3.486239 2.136236 2.702277 4.045001 4.875895 15 S 2.970395 3.271318 3.396195 3.340136 3.036459 16 O 3.236568 3.850721 4.420379 4.530170 4.018341 17 O 3.301849 2.937897 2.662580 2.857087 3.208246 18 H 2.140808 2.772599 4.222341 4.921410 4.600389 19 H 2.771543 2.141171 3.454365 4.604229 4.920379 6 7 8 9 10 6 C 0.000000 7 C 2.442852 0.000000 8 C 3.779977 2.944571 0.000000 9 H 3.918101 4.661096 2.640672 0.000000 10 H 3.395885 5.306620 4.573885 2.492790 0.000000 11 H 2.135978 4.571443 5.305553 4.304423 2.460995 12 H 1.090890 2.637968 4.657784 5.008085 4.308944 13 H 2.704366 1.080440 4.024891 5.615834 5.938567 14 H 4.661734 4.024836 1.080376 2.439452 4.762877 15 S 2.789317 3.722608 4.163925 4.106461 4.036959 16 O 3.324450 3.461452 4.507214 5.157398 5.343443 17 O 3.351731 4.287797 3.696694 3.066012 3.395049 18 H 3.453448 1.080669 2.702926 4.928521 6.003391 19 H 4.221119 2.703669 1.080371 3.720857 5.561842 11 12 13 14 15 11 H 0.000000 12 H 2.496262 0.000000 13 H 4.763069 2.439114 0.000000 14 H 5.935557 5.611908 5.105170 0.000000 15 S 3.622940 3.234533 4.110439 4.805218 0.000000 16 O 4.613029 3.442924 3.633491 5.276785 1.411732 17 O 3.901501 4.119768 4.943707 4.050619 1.413453 18 H 5.558403 3.718571 1.801174 3.726621 4.379219 19 H 6.003901 4.925166 3.726943 1.801507 4.624729 16 17 18 19 16 O 0.000000 17 O 2.612460 0.000000 18 H 3.996477 4.782505 0.000000 19 H 4.644700 4.392082 2.085834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2388895 0.9757158 0.8556215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7538914137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000279 -0.000094 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705921914994E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000999332 -0.000282531 0.000747534 2 6 -0.001161101 -0.000325894 0.000801271 3 6 -0.002017710 -0.000535294 0.001486465 4 6 -0.000856261 -0.000245211 0.000614028 5 6 -0.000503617 -0.000193994 0.000390910 6 6 -0.001388967 -0.000366320 0.001099314 7 6 -0.000019262 -0.000072797 -0.000140063 8 6 0.000155178 0.000010396 -0.000080542 9 1 -0.000262775 -0.000048062 0.000231829 10 1 -0.000057692 -0.000016123 0.000044333 11 1 -0.000006576 -0.000007872 -0.000002616 12 1 -0.000159588 -0.000038960 0.000119709 13 1 0.000020436 0.000002837 -0.000035875 14 1 0.000017411 0.000009467 -0.000015292 15 16 0.002777503 0.001130140 -0.002947536 16 8 0.000948718 0.000582866 0.000298170 17 8 0.003351340 0.000400765 -0.002493279 18 1 0.000053356 -0.000000716 -0.000049717 19 1 0.000108938 -0.000002698 -0.000068642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351340 RMS 0.000955653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550403 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18633 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923961 0.759303 0.775188 2 6 0 -1.583554 -0.052397 -0.282508 3 6 0 -1.287856 -1.497554 -0.303078 4 6 0 -0.500729 -2.085098 0.620776 5 6 0 0.158285 -1.286378 1.645153 6 6 0 -0.005558 0.052337 1.686874 7 6 0 -1.155192 2.072924 0.936761 8 6 0 -2.424785 0.476811 -1.186214 9 1 0 -1.740707 -2.072111 -1.112325 10 1 0 -0.304123 -3.155251 0.612711 11 1 0 0.797803 -1.810683 2.354286 12 1 0 0.497242 0.665950 2.435658 13 1 0 -0.679974 2.671195 1.700695 14 1 0 -2.906737 -0.104489 -1.958872 15 16 0 1.686163 0.173822 -0.557999 16 8 0 1.913779 1.566285 -0.589838 17 8 0 1.067673 -0.766239 -1.412128 18 1 0 -1.826694 2.644452 0.312023 19 1 0 -2.685559 1.524608 -1.222397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487495 0.000000 3 C 2.527545 1.475242 0.000000 4 C 2.879858 2.473925 1.348437 0.000000 5 C 2.472430 2.876212 2.435472 1.456572 0.000000 6 C 1.474597 2.525769 2.829552 2.439342 1.349349 7 C 1.343567 2.487388 3.781945 4.221056 3.675861 8 C 2.485835 1.343285 2.443492 3.678394 4.218736 9 H 3.499527 2.189187 1.090904 2.131045 3.439075 10 H 3.966652 3.473624 2.134095 1.088093 2.184592 11 H 3.473161 3.964229 3.392581 2.183242 1.089379 12 H 2.187622 3.497737 3.920204 3.443546 2.133395 13 H 2.138089 3.488195 4.665093 4.880643 4.045757 14 H 3.486061 2.136287 2.702418 4.045525 4.876497 15 S 2.988800 3.289092 3.421005 3.357786 3.052945 16 O 3.250736 3.865996 4.440699 4.541809 4.026740 17 O 3.328398 2.968942 2.704317 2.886515 3.231795 18 H 2.140850 2.772288 4.221956 4.921601 4.600958 19 H 2.771148 2.141203 3.454299 4.604426 4.920562 6 7 8 9 10 6 C 0.000000 7 C 2.442765 0.000000 8 C 3.779878 2.943886 0.000000 9 H 3.919125 4.660783 2.640157 0.000000 10 H 3.395819 5.306895 4.574409 2.492532 0.000000 11 H 2.135806 4.572305 5.305925 4.304622 2.460729 12 H 1.090873 2.637576 4.657464 5.009349 4.308932 13 H 2.704338 1.080443 4.024168 5.615798 5.939061 14 H 4.661856 4.024142 1.080364 2.438813 4.763800 15 S 2.813562 3.730173 4.169695 4.134602 4.051484 16 O 3.340555 3.464935 4.512844 5.183260 5.353327 17 O 3.380193 4.303400 3.713957 3.111621 3.418943 18 H 3.453378 1.080674 2.702054 4.927690 6.003765 19 H 4.220645 2.702708 1.080365 3.720383 5.562368 11 12 13 14 15 11 H 0.000000 12 H 2.496131 0.000000 13 H 4.764266 2.438650 0.000000 14 H 5.936164 5.611822 5.104442 0.000000 15 S 3.634397 3.258482 4.115479 4.809848 0.000000 16 O 4.617053 3.459885 3.632481 5.282340 1.411302 17 O 3.917852 4.145119 4.955793 4.066052 1.412721 18 H 5.559411 3.718195 1.801137 3.725605 4.381908 19 H 6.004218 4.924315 3.725788 1.801463 4.623635 16 17 18 19 16 O 0.000000 17 O 2.613948 0.000000 18 H 3.995865 4.794045 0.000000 19 H 4.642820 4.401218 2.084740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2363791 0.9672972 0.8498933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2701146239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000306 -0.000106 0.000195 Rot= 1.000000 0.000067 0.000021 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758092840152E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891615 -0.000247525 0.000658757 2 6 -0.001040245 -0.000286933 0.000711140 3 6 -0.001799367 -0.000465234 0.001324463 4 6 -0.000871477 -0.000233860 0.000622858 5 6 -0.000534817 -0.000187528 0.000395330 6 6 -0.001209073 -0.000318510 0.000941714 7 6 -0.000063899 -0.000082765 -0.000075592 8 6 0.000092848 -0.000025577 -0.000039523 9 1 -0.000228933 -0.000040470 0.000203829 10 1 -0.000066183 -0.000017185 0.000050042 11 1 -0.000015808 -0.000008657 0.000004214 12 1 -0.000133352 -0.000033015 0.000099735 13 1 0.000014198 -0.000000131 -0.000027036 14 1 0.000010960 0.000004088 -0.000009512 15 16 0.002614710 0.001023276 -0.002699399 16 8 0.000870662 0.000525046 0.000253248 17 8 0.003120855 0.000404699 -0.002320077 18 1 0.000039720 -0.000002459 -0.000036986 19 1 0.000090817 -0.000007261 -0.000057205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120855 RMS 0.000878877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005347715 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49141 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931108 0.757002 0.780465 2 6 0 -1.591691 -0.054877 -0.276417 3 6 0 -1.302488 -1.501222 -0.292246 4 6 0 -0.508213 -2.087136 0.626163 5 6 0 0.153641 -1.287897 1.648655 6 6 0 -0.015331 0.049774 1.694388 7 6 0 -1.155957 2.072421 0.936404 8 6 0 -2.424475 0.476538 -1.186671 9 1 0 -1.763976 -2.077625 -1.095269 10 1 0 -0.311219 -3.157276 0.618121 11 1 0 0.796032 -1.811906 2.355346 12 1 0 0.485081 0.663058 2.445011 13 1 0 -0.678749 2.671421 1.698529 14 1 0 -2.906075 -0.104381 -1.959822 15 16 0 1.694382 0.176949 -0.566314 16 8 0 1.919202 1.569654 -0.588329 17 8 0 1.087050 -0.763737 -1.426654 18 1 0 -1.823762 2.644804 0.308490 19 1 0 -2.678014 1.525904 -1.228193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487454 0.000000 3 C 2.527491 1.475060 0.000000 4 C 2.879544 2.473591 1.348200 0.000000 5 C 2.472255 2.876182 2.435757 1.456819 0.000000 6 C 1.474474 2.525853 2.830031 2.439349 1.349076 7 C 1.343577 2.487207 3.781795 4.221106 3.676150 8 C 2.485645 1.343314 2.443437 3.678431 4.218884 9 H 3.499594 2.188997 1.090897 2.130812 3.439483 10 H 3.966382 3.473425 2.133986 1.088150 2.184645 11 H 3.473118 3.964158 3.392647 2.183318 1.089342 12 H 2.187494 3.497797 3.920725 3.443604 2.133134 13 H 2.138113 3.488062 4.665103 4.880873 4.046178 14 H 3.485922 2.136331 2.702492 4.045785 4.876851 15 S 3.007237 3.306972 3.445664 3.376316 3.070137 16 O 3.264700 3.881077 4.460631 4.554058 4.035703 17 O 3.355143 3.000197 2.746027 2.917244 3.256305 18 H 2.140884 2.772048 4.221627 4.921670 4.601336 19 H 2.770849 2.141225 3.454209 4.604426 4.920569 6 7 8 9 10 6 C 0.000000 7 C 2.442676 0.000000 8 C 3.779763 2.943371 0.000000 9 H 3.919920 4.660500 2.639765 0.000000 10 H 3.395743 5.307034 4.574683 2.492359 0.000000 11 H 2.135656 4.572926 5.306084 4.304764 2.460483 12 H 1.090855 2.637272 4.657191 5.010307 4.308894 13 H 2.704288 1.080446 4.023612 5.615733 5.939366 14 H 4.661911 4.023619 1.080355 2.438346 4.764371 15 S 2.837263 3.738370 4.176073 4.162107 4.067232 16 O 3.356076 3.469033 4.518899 5.208208 5.364155 17 O 3.408511 4.319597 3.731847 3.156655 3.444603 18 H 3.453305 1.080676 2.701433 4.927011 6.003980 19 H 4.220228 2.702003 1.080359 3.720021 5.562622 11 12 13 14 15 11 H 0.000000 12 H 2.496032 0.000000 13 H 4.765146 2.438291 0.000000 14 H 5.936490 5.611725 5.103880 0.000000 15 S 3.646734 3.281278 4.121123 4.815103 0.000000 16 O 4.621869 3.475596 3.632211 5.288354 1.410906 17 O 3.935336 4.169880 4.968413 4.082165 1.412065 18 H 5.560144 3.717902 1.801102 3.724870 4.385536 19 H 6.004309 4.923627 3.724912 1.801422 4.623377 16 17 18 19 16 O 0.000000 17 O 2.615335 0.000000 18 H 3.996249 4.806423 0.000000 19 H 4.641739 4.411072 2.084006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2339959 0.9587707 0.8440653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7852602941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805778966640E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792692 -0.000217720 0.000578159 2 6 -0.000927854 -0.000252814 0.000629005 3 6 -0.001601207 -0.000403066 0.001175560 4 6 -0.000875279 -0.000224036 0.000626390 5 6 -0.000557430 -0.000182459 0.000399508 6 6 -0.001050607 -0.000275758 0.000805144 7 6 -0.000104952 -0.000089188 -0.000021195 8 6 0.000036491 -0.000051607 -0.000003924 9 1 -0.000198989 -0.000034117 0.000177769 10 1 -0.000072520 -0.000017874 0.000054532 11 1 -0.000023542 -0.000009548 0.000010377 12 1 -0.000110399 -0.000027578 0.000082410 13 1 0.000008163 -0.000002349 -0.000019224 14 1 0.000004879 0.000000048 -0.000004460 15 16 0.002463875 0.000924578 -0.002475645 16 8 0.000799508 0.000471867 0.000211385 17 8 0.002900541 0.000405673 -0.002152622 18 1 0.000027530 -0.000003752 -0.000026232 19 1 0.000074483 -0.000010301 -0.000046937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900541 RMS 0.000808791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081092 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79649 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938049 0.754805 0.785528 2 6 0 -1.599621 -0.057257 -0.270539 3 6 0 -1.316684 -1.504719 -0.281738 4 6 0 -0.516398 -2.089248 0.632030 5 6 0 0.148380 -1.289487 1.652505 6 6 0 -0.024604 0.047321 1.701410 7 6 0 -1.157151 2.071780 0.936468 8 6 0 -2.424597 0.476024 -1.186824 9 1 0 -1.786040 -2.082772 -1.078980 10 1 0 -0.319606 -3.159480 0.624428 11 1 0 0.793238 -1.813244 2.357079 12 1 0 0.474074 0.660353 2.453363 13 1 0 -0.678079 2.671395 1.696942 14 1 0 -2.905968 -0.104641 -1.960296 15 16 0 1.702856 0.180040 -0.574644 16 8 0 1.924651 1.572980 -0.586962 17 8 0 1.106691 -0.761028 -1.441385 18 1 0 -1.821710 2.644915 0.305805 19 1 0 -2.671364 1.526786 -1.233392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487414 0.000000 3 C 2.527423 1.474898 0.000000 4 C 2.879234 2.473255 1.348000 0.000000 5 C 2.472065 2.876108 2.435988 1.457024 0.000000 6 C 1.474366 2.525906 2.830402 2.439336 1.348840 7 C 1.343581 2.487055 3.781642 4.221066 3.676307 8 C 2.485501 1.343336 2.443357 3.678325 4.218890 9 H 3.499617 2.188844 1.090887 2.130631 3.439811 10 H 3.966113 3.473211 2.133901 1.088201 2.184681 11 H 3.473040 3.964044 3.392685 2.183373 1.089306 12 H 2.187393 3.497831 3.921113 3.443631 2.132915 13 H 2.138125 3.487946 4.665074 4.880973 4.046430 14 H 3.485815 2.136368 2.702517 4.045845 4.877011 15 S 3.025691 3.324928 3.470134 3.395706 3.088057 16 O 3.278443 3.895932 4.480139 4.566900 4.045252 17 O 3.381990 3.031551 2.787581 2.949176 3.281736 18 H 2.140913 2.771864 4.221341 4.921642 4.601562 19 H 2.770626 2.141240 3.454102 4.604278 4.920442 6 7 8 9 10 6 C 0.000000 7 C 2.442587 0.000000 8 C 3.779636 2.942996 0.000000 9 H 3.920526 4.660239 2.639474 0.000000 10 H 3.395657 5.307064 4.574769 2.492254 0.000000 11 H 2.135525 4.573353 5.306078 4.304861 2.460255 12 H 1.090835 2.637042 4.656955 5.011018 4.308835 13 H 2.704222 1.080448 4.023193 5.615641 5.939520 14 H 4.661914 4.023234 1.080347 2.438023 4.764673 15 S 2.860447 3.747236 4.183090 4.188923 4.084180 16 O 3.371036 3.473779 4.525384 5.232192 5.375903 17 O 3.436630 4.336354 3.750346 3.200975 3.471957 18 H 3.453231 1.080675 2.701019 4.926451 6.004069 19 H 4.219860 2.701509 1.080353 3.719751 5.562674 11 12 13 14 15 11 H 0.000000 12 H 2.495961 0.000000 13 H 4.765768 2.438015 0.000000 14 H 5.936597 5.611621 5.103455 0.000000 15 S 3.659999 3.302943 4.127445 4.821031 0.000000 16 O 4.627525 3.490077 3.632758 5.294841 1.410542 17 O 3.953953 4.193995 4.981569 4.098969 1.411475 18 H 5.560653 3.717676 1.801070 3.724364 4.390145 19 H 6.004227 4.923073 3.724268 1.801384 4.624011 16 17 18 19 16 O 0.000000 17 O 2.616618 0.000000 18 H 3.997661 4.819612 0.000000 19 H 4.641482 4.421657 2.083567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317307 0.9501538 0.8381442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2998656668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849410847172E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703588 -0.000192425 0.000506492 2 6 -0.000824938 -0.000223124 0.000555213 3 6 -0.001421981 -0.000348460 0.001039973 4 6 -0.000867670 -0.000214689 0.000623516 5 6 -0.000571425 -0.000177675 0.000402232 6 6 -0.000913231 -0.000238476 0.000688753 7 6 -0.000140866 -0.000092572 0.000023351 8 6 -0.000012580 -0.000069307 0.000025874 9 1 -0.000172636 -0.000028839 0.000153896 10 1 -0.000076715 -0.000018084 0.000057653 11 1 -0.000029795 -0.000010394 0.000015739 12 1 -0.000090839 -0.000022835 0.000067662 13 1 0.000002593 -0.000003922 -0.000012498 14 1 -0.000000524 -0.000002847 -0.000000228 15 16 0.002323650 0.000834252 -0.002274723 16 8 0.000735116 0.000423017 0.000172728 17 8 0.002688412 0.000403152 -0.001990401 18 1 0.000017008 -0.000004670 -0.000017362 19 1 0.000060007 -0.000012101 -0.000037870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688412 RMS 0.000744744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780297 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10157 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944780 0.752705 0.790376 2 6 0 -1.607326 -0.059539 -0.264887 3 6 0 -1.330416 -1.508048 -0.271584 4 6 0 -0.525224 -2.091431 0.638348 5 6 0 0.142525 -1.291154 1.656717 6 6 0 -0.033410 0.044974 1.707981 7 6 0 -1.158786 2.071011 0.936935 8 6 0 -2.425154 0.475307 -1.186674 9 1 0 -1.806875 -2.087558 -1.063521 10 1 0 -0.329180 -3.161854 0.631581 11 1 0 0.789435 -1.814710 2.359504 12 1 0 0.464158 0.657842 2.460775 13 1 0 -0.678007 2.671142 1.695927 14 1 0 -2.906431 -0.105211 -1.960306 15 16 0 1.711591 0.183090 -0.582998 16 8 0 1.930130 1.576257 -0.585753 17 8 0 1.126520 -0.758122 -1.456256 18 1 0 -1.820537 2.644799 0.303922 19 1 0 -2.665620 1.527301 -1.237972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487376 0.000000 3 C 2.527346 1.474755 0.000000 4 C 2.878932 2.472926 1.347830 0.000000 5 C 2.471870 2.876007 2.436174 1.457192 0.000000 6 C 1.474272 2.525934 2.830685 2.439308 1.348636 7 C 1.343580 2.486927 3.781486 4.220957 3.676364 8 C 2.485394 1.343352 2.443263 3.678122 4.218795 9 H 3.499605 2.188720 1.090875 2.130493 3.440075 10 H 3.965848 3.472991 2.133836 1.088248 2.184703 11 H 3.472936 3.963901 3.392704 2.183411 1.089272 12 H 2.187312 3.497843 3.921397 3.443635 2.132731 13 H 2.138127 3.487842 4.665015 4.880975 4.046554 14 H 3.485734 2.136400 2.702509 4.045765 4.877033 15 S 3.044163 3.342944 3.494386 3.415915 3.106717 16 O 3.291971 3.910546 4.499200 4.580297 4.055397 17 O 3.408847 3.062889 2.828846 2.982170 3.308016 18 H 2.140936 2.771722 4.221085 4.921539 4.601673 19 H 2.770467 2.141249 3.453986 4.604031 4.920223 6 7 8 9 10 6 C 0.000000 7 C 2.442501 0.000000 8 C 3.779504 2.942732 0.000000 9 H 3.920981 4.659994 2.639263 0.000000 10 H 3.395565 5.307011 4.574724 2.492201 0.000000 11 H 2.135411 4.573630 5.305953 4.304925 2.460044 12 H 1.090816 2.636869 4.656750 5.011534 4.308760 13 H 2.704146 1.080451 4.022885 5.615525 5.939558 14 H 4.661881 4.022960 1.080340 2.437816 4.764784 15 S 2.883174 3.756795 4.190761 4.215015 4.102268 16 O 3.385488 3.479190 4.532294 5.255188 5.388513 17 O 3.464505 4.353617 3.769404 3.244448 3.500865 18 H 3.453157 1.080672 2.700765 4.925981 6.004059 19 H 4.219534 2.701183 1.080346 3.719554 5.562586 11 12 13 14 15 11 H 0.000000 12 H 2.495911 0.000000 13 H 4.766192 2.437808 0.000000 14 H 5.936545 5.611512 5.103141 0.000000 15 S 3.674221 3.323557 4.134499 4.827652 0.000000 16 O 4.634045 3.503411 3.634173 5.301796 1.410206 17 O 3.973667 4.217441 4.995240 4.116436 1.410945 18 H 5.560988 3.717505 1.801041 3.724036 4.395745 19 H 6.004022 4.922621 3.723808 1.801347 4.625568 16 17 18 19 16 O 0.000000 17 O 2.617802 0.000000 18 H 4.000101 4.833553 0.000000 19 H 4.642058 4.432960 2.083363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295740 0.9414660 0.8321395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8145532204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889373303198E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624765 -0.000170940 0.000443985 2 6 -0.000732049 -0.000197373 0.000489748 3 6 -0.001260541 -0.000300981 0.000917701 4 6 -0.000849282 -0.000205041 0.000613690 5 6 -0.000577167 -0.000172320 0.000402641 6 6 -0.000796132 -0.000206723 0.000591323 7 6 -0.000170582 -0.000093484 0.000058636 8 6 -0.000053619 -0.000080326 0.000049887 9 1 -0.000149544 -0.000024479 0.000132371 10 1 -0.000078863 -0.000017780 0.000059351 11 1 -0.000034638 -0.000011068 0.000020217 12 1 -0.000074649 -0.000018888 0.000055389 13 1 -0.000002329 -0.000004962 -0.000006853 14 1 -0.000005055 -0.000004802 0.000003160 15 16 0.002192937 0.000752195 -0.002094506 16 8 0.000677115 0.000378210 0.000137202 17 8 0.002483481 0.000396988 -0.001833691 18 1 0.000008262 -0.000005287 -0.000010236 19 1 0.000047419 -0.000012940 -0.000030015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483481 RMS 0.000686103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40666 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951313 0.750694 0.795025 2 6 0 -1.614799 -0.061728 -0.259459 3 6 0 -1.343668 -1.511213 -0.261803 4 6 0 -0.534611 -2.093679 0.645071 5 6 0 0.136106 -1.292900 1.661291 6 6 0 -0.041800 0.042726 1.714157 7 6 0 -1.160860 2.070128 0.937782 8 6 0 -2.426137 0.474420 -1.186229 9 1 0 -1.826482 -2.091996 -1.048925 10 1 0 -0.339800 -3.164377 0.639497 11 1 0 0.784664 -1.816307 2.362619 12 1 0 0.455221 0.655515 2.467346 13 1 0 -0.678551 2.670687 1.695467 14 1 0 -2.907449 -0.106033 -1.959878 15 16 0 1.720591 0.186092 -0.591389 16 8 0 1.935645 1.579475 -0.584718 17 8 0 1.146451 -0.755032 -1.471199 18 1 0 -1.820206 2.644473 0.302776 19 1 0 -2.660773 1.527500 -1.241932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487340 0.000000 3 C 2.527261 1.474626 0.000000 4 C 2.878642 2.472610 1.347687 0.000000 5 C 2.471674 2.875888 2.436326 1.457331 0.000000 6 C 1.474189 2.525944 2.830901 2.439269 1.348459 7 C 1.343576 2.486817 3.781326 4.220800 3.676349 8 C 2.485317 1.343364 2.443162 3.677861 4.218635 9 H 3.499566 2.188619 1.090863 2.130389 3.440288 10 H 3.965592 3.472776 2.133786 1.088291 2.184715 11 H 3.472817 3.963743 3.392708 2.183436 1.089240 12 H 2.187248 3.497841 3.921603 3.443621 2.132576 13 H 2.138123 3.487749 4.664930 4.880905 4.046585 14 H 3.485676 2.136430 2.702480 4.045597 4.876961 15 S 3.062677 3.361015 3.518402 3.436878 3.126113 16 O 3.305313 3.924919 4.517800 4.594193 4.066133 17 O 3.435636 3.094104 2.869693 3.016048 3.335056 18 H 2.140954 2.771611 4.220849 4.921382 4.601698 19 H 2.770356 2.141252 3.453866 4.603724 4.919948 6 7 8 9 10 6 C 0.000000 7 C 2.442419 0.000000 8 C 3.779373 2.942556 0.000000 9 H 3.921320 4.659757 2.639115 0.000000 10 H 3.395469 5.306897 4.574595 2.492186 0.000000 11 H 2.135310 4.573795 5.305751 4.304965 2.459850 12 H 1.090796 2.636743 4.656569 5.011902 4.308674 13 H 2.704067 1.080453 4.022663 5.615389 5.939512 14 H 4.661824 4.022771 1.080333 2.437698 4.764770 15 S 2.905533 3.767057 4.199086 4.240373 4.121400 16 O 3.399516 3.485267 4.539615 5.277196 5.401897 17 O 3.492113 4.371316 3.788950 3.286962 3.531136 18 H 3.453087 1.080668 2.700633 4.925574 6.003976 19 H 4.219245 2.700988 1.080340 3.719415 5.562409 11 12 13 14 15 11 H 0.000000 12 H 2.495878 0.000000 13 H 4.766467 2.437654 0.000000 14 H 5.936389 5.611401 5.102912 0.000000 15 S 3.689408 3.343260 4.142319 4.834962 0.000000 16 O 4.641432 3.515744 3.636483 5.309196 1.409897 17 O 3.994416 4.240234 5.009387 4.134502 1.410467 18 H 5.561192 3.717376 1.801014 3.723840 4.402319 19 H 6.003738 4.922247 3.723492 1.801312 4.628059 16 17 18 19 16 O 0.000000 17 O 2.618893 0.000000 18 H 4.003533 4.848162 0.000000 19 H 4.643456 4.444937 2.083340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275156 0.9327263 0.8260615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3299366378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926005949407E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556181 -0.000152593 0.000390473 2 6 -0.000649294 -0.000175058 0.000432293 3 6 -0.001115711 -0.000260078 0.000808416 4 6 -0.000821317 -0.000194619 0.000596989 5 6 -0.000575338 -0.000165894 0.000400256 6 6 -0.000698072 -0.000180229 0.000511344 7 6 -0.000193610 -0.000092461 0.000085492 8 6 -0.000086413 -0.000086179 0.000068423 9 1 -0.000129382 -0.000020888 0.000113255 10 1 -0.000079138 -0.000017004 0.000059666 11 1 -0.000038174 -0.000011498 0.000023776 12 1 -0.000061661 -0.000015742 0.000045437 13 1 -0.000006493 -0.000005590 -0.000002236 14 1 -0.000008623 -0.000006020 0.000005736 15 16 0.002070818 0.000678049 -0.001932688 16 8 0.000624983 0.000337164 0.000104642 17 8 0.002285623 0.000387387 -0.001683270 18 1 0.000001310 -0.000005664 -0.000004688 19 1 0.000036673 -0.000013083 -0.000023317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285623 RMS 0.000632300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71175 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957672 0.748760 0.799499 2 6 0 -1.622046 -0.063832 -0.254247 3 6 0 -1.356431 -1.514221 -0.252403 4 6 0 -0.544469 -2.095978 0.652144 5 6 0 0.129162 -1.294720 1.666222 6 6 0 -0.049850 0.040565 1.720009 7 6 0 -1.163355 2.069145 0.938978 8 6 0 -2.427524 0.473395 -1.185506 9 1 0 -1.844887 -2.096106 -1.035202 10 1 0 -0.351300 -3.167020 0.648067 11 1 0 0.778978 -1.818033 2.366406 12 1 0 0.447108 0.653353 2.473213 13 1 0 -0.679709 2.670059 1.695531 14 1 0 -2.908984 -0.107057 -1.959055 15 16 0 1.729863 0.189045 -0.599831 16 8 0 1.941205 1.582630 -0.583873 17 8 0 1.166398 -0.751773 -1.486152 18 1 0 -1.820647 2.643964 0.302283 19 1 0 -2.656789 1.527428 -1.245286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487306 0.000000 3 C 2.527171 1.474511 0.000000 4 C 2.878365 2.472314 1.347564 0.000000 5 C 2.471482 2.875764 2.436450 1.457445 0.000000 6 C 1.474116 2.525943 2.831065 2.439222 1.348305 7 C 1.343569 2.486720 3.781162 4.220610 3.676285 8 C 2.485264 1.343372 2.443059 3.677571 4.218438 9 H 3.499506 2.188536 1.090850 2.130311 3.440462 10 H 3.965344 3.472570 2.133748 1.088330 2.184718 11 H 3.472690 3.963579 3.392704 2.183452 1.089209 12 H 2.187196 3.497827 3.921749 3.443594 2.132443 13 H 2.138113 3.487663 4.664826 4.880784 4.046554 14 H 3.485636 2.136457 2.702442 4.045380 4.876833 15 S 3.081274 3.379152 3.542179 3.458519 3.146235 16 O 3.318515 3.939066 4.535941 4.608521 4.077446 17 O 3.462293 3.125104 2.910006 3.050617 3.362754 18 H 2.140969 2.771520 4.220625 4.921187 4.601664 19 H 2.770283 2.141251 3.453748 4.603391 4.919646 6 7 8 9 10 6 C 0.000000 7 C 2.442343 0.000000 8 C 3.779245 2.942444 0.000000 9 H 3.921570 4.659528 2.639014 0.000000 10 H 3.395370 5.306740 4.574420 2.492198 0.000000 11 H 2.135222 4.573878 5.305504 4.304989 2.459672 12 H 1.090776 2.636652 4.656406 5.012160 4.308581 13 H 2.703989 1.080455 4.022507 5.615236 5.939405 14 H 4.661754 4.022645 1.080327 2.437647 4.764683 15 S 2.927641 3.778018 4.208056 4.265009 4.141456 16 O 3.413230 3.492000 4.547323 5.298234 5.415942 17 O 3.519451 4.389373 3.808897 3.328427 3.562544 18 H 3.453021 1.080662 2.700590 4.925212 6.003839 19 H 4.218989 2.700892 1.080334 3.719317 5.562185 11 12 13 14 15 11 H 0.000000 12 H 2.495856 0.000000 13 H 4.766635 2.437541 0.000000 14 H 5.936170 5.611290 5.102748 0.000000 15 S 3.705550 3.362238 4.150922 4.842940 0.000000 16 O 4.649669 3.527273 3.639694 5.317000 1.409610 17 O 4.016119 4.262433 5.023958 4.153075 1.410034 18 H 5.561301 3.717281 1.800989 3.723740 4.409825 19 H 6.003409 4.921933 3.723286 1.801279 4.631479 16 17 18 19 16 O 0.000000 17 O 2.619899 0.000000 18 H 4.007896 4.863329 0.000000 19 H 4.645650 4.457526 2.083448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255456 0.9239523 0.8199212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8465464026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959607312154E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497394 -0.000136816 0.000345453 2 6 -0.000576382 -0.000155703 0.000382369 3 6 -0.000986278 -0.000225071 0.000711484 4 6 -0.000785295 -0.000183258 0.000574042 5 6 -0.000566940 -0.000158255 0.000394990 6 6 -0.000617407 -0.000158459 0.000447004 7 6 -0.000209951 -0.000089972 0.000104915 8 6 -0.000111231 -0.000088205 0.000082019 9 1 -0.000111821 -0.000017932 0.000096504 10 1 -0.000077773 -0.000015855 0.000058720 11 1 -0.000040542 -0.000011652 0.000026442 12 1 -0.000051579 -0.000013324 0.000037622 13 1 -0.000009860 -0.000005901 0.000001433 14 1 -0.000011225 -0.000006683 0.000007568 15 16 0.001956495 0.000611308 -0.001786981 16 8 0.000578125 0.000299612 0.000074848 17 8 0.002095335 0.000374760 -0.001540205 18 1 -0.000003939 -0.000005848 -0.000000531 19 1 0.000027664 -0.000012746 -0.000017698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095335 RMS 0.000582855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927605 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01685 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963893 0.746893 0.803834 2 6 0 -1.629081 -0.065857 -0.249232 3 6 0 -1.368710 -1.517082 -0.243382 4 6 0 -0.554698 -2.098313 0.659504 5 6 0 0.121736 -1.296607 1.671496 6 6 0 -0.057648 0.038478 1.725624 7 6 0 -1.166244 2.068079 0.940490 8 6 0 -2.429281 0.472261 -1.184527 9 1 0 -1.862128 -2.099910 -1.022340 10 1 0 -0.363495 -3.169749 0.657167 11 1 0 0.772444 -1.819876 2.370838 12 1 0 0.439631 0.651329 2.478535 13 1 0 -0.681457 2.669285 1.696082 14 1 0 -2.910976 -0.108234 -1.957888 15 16 0 1.739413 0.191943 -0.608339 16 8 0 1.946820 1.585715 -0.583235 17 8 0 1.186279 -0.748361 -1.501062 18 1 0 -1.821769 2.643299 0.302350 19 1 0 -2.653620 1.527128 -1.248062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487274 0.000000 3 C 2.527077 1.474409 0.000000 4 C 2.878101 2.472039 1.347460 0.000000 5 C 2.471299 2.875640 2.436554 1.457540 0.000000 6 C 1.474052 2.525934 2.831189 2.439169 1.348169 7 C 1.343561 2.486633 3.780995 4.220398 3.676190 8 C 2.485229 1.343379 2.442959 3.677276 4.218228 9 H 3.499432 2.188465 1.090837 2.130252 3.440605 10 H 3.965106 3.472378 2.133718 1.088365 2.184714 11 H 3.472560 3.963417 3.392694 2.183460 1.089179 12 H 2.187153 3.497805 3.921854 3.443559 2.132328 13 H 2.138099 3.487583 4.664708 4.880630 4.046482 14 H 3.485611 2.136482 2.702400 4.045146 4.876680 15 S 3.100010 3.397377 3.565723 3.480753 3.167066 16 O 3.331641 3.953013 4.553634 4.623208 4.089318 17 O 3.488777 3.155811 2.949687 3.085679 3.391010 18 H 2.140980 2.771443 4.220409 4.920966 4.601590 19 H 2.770239 2.141248 3.453634 4.603054 4.919340 6 7 8 9 10 6 C 0.000000 7 C 2.442274 0.000000 8 C 3.779126 2.942380 0.000000 9 H 3.921754 4.659302 2.638945 0.000000 10 H 3.395270 5.306554 4.574226 2.492227 0.000000 11 H 2.135143 4.573905 5.305239 4.305003 2.459509 12 H 1.090756 2.636588 4.656259 5.012339 4.308484 13 H 2.703915 1.080455 4.022401 5.615071 5.939255 14 H 4.661681 4.022565 1.080320 2.437644 4.764561 15 S 2.949637 3.789670 4.217651 4.288949 4.162295 16 O 3.426757 3.499368 4.555391 5.318339 5.430524 17 O 3.546543 4.407706 3.829149 3.368775 3.594839 18 H 3.452959 1.080655 2.700607 4.924882 6.003664 19 H 4.218763 2.700867 1.080328 3.719250 5.561944 11 12 13 14 15 11 H 0.000000 12 H 2.495841 0.000000 13 H 4.766728 2.437461 0.000000 14 H 5.935923 5.611182 5.102633 0.000000 15 S 3.722625 3.380718 4.160311 4.851547 0.000000 16 O 4.658729 3.538238 3.643796 5.325159 1.409343 17 O 4.038689 4.284134 5.038895 4.172044 1.409640 18 H 5.561341 3.717211 1.800965 3.723705 4.418203 19 H 6.003066 4.921662 3.723162 1.801248 4.635807 16 17 18 19 16 O 0.000000 17 O 2.620828 0.000000 18 H 4.013104 4.878935 0.000000 19 H 4.648599 4.470647 2.083649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236535 0.9151590 0.8137291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3647899810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000476 -0.000154 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990441245335E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.66D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447621 -0.000123135 0.000308161 2 6 -0.000512688 -0.000138864 0.000339335 3 6 -0.000870907 -0.000195226 0.000625988 4 6 -0.000743017 -0.000171043 0.000545901 5 6 -0.000553133 -0.000149536 0.000387069 6 6 -0.000552204 -0.000140710 0.000396341 7 6 -0.000220030 -0.000086391 0.000117987 8 6 -0.000128746 -0.000087500 0.000091359 9 1 -0.000096552 -0.000015491 0.000081989 10 1 -0.000075036 -0.000014468 0.000056699 11 1 -0.000041907 -0.000011545 0.000028297 12 1 -0.000044036 -0.000011514 0.000031730 13 1 -0.000012460 -0.000005981 0.000004269 14 1 -0.000012923 -0.000006943 0.000008750 15 16 0.001849229 0.000551314 -0.001655306 16 8 0.000535940 0.000265350 0.000047660 17 8 0.001913497 0.000359665 -0.001405609 18 1 -0.000007645 -0.000005870 0.000002423 19 1 0.000020241 -0.000012112 -0.000013042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913497 RMS 0.000537382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705453 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32195 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970020 0.745080 0.808070 2 6 0 -1.635926 -0.067812 -0.244390 3 6 0 -1.380509 -1.519803 -0.234733 4 6 0 -0.565198 -2.100665 0.667085 5 6 0 0.113870 -1.298551 1.677101 6 6 0 -0.065294 0.036448 1.731091 7 6 0 -1.169491 2.066945 0.942282 8 6 0 -2.431372 0.471042 -1.183316 9 1 0 -1.878254 -2.103433 -1.010314 10 1 0 -0.376196 -3.172526 0.666664 11 1 0 0.765131 -1.821823 2.375881 12 1 0 0.432584 0.649411 2.483487 13 1 0 -0.683764 2.668389 1.697078 14 1 0 -2.913355 -0.109525 -1.956434 15 16 0 1.749247 0.194784 -0.616929 16 8 0 1.952500 1.588725 -0.582820 17 8 0 1.206015 -0.744812 -1.515885 18 1 0 -1.823464 2.642510 0.302873 19 1 0 -2.651210 1.526638 -1.250295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487245 0.000000 3 C 2.526981 1.474316 0.000000 4 C 2.877851 2.471788 1.347371 0.000000 5 C 2.471125 2.875522 2.436643 1.457619 0.000000 6 C 1.473994 2.525922 2.831285 2.439112 1.348049 7 C 1.343551 2.486553 3.780828 4.220176 3.676076 8 C 2.485209 1.343384 2.442864 3.676991 4.218020 9 H 3.499348 2.188405 1.090825 2.130209 3.440725 10 H 3.964879 3.472202 2.133695 1.088397 2.184704 11 H 3.472430 3.963262 3.392682 2.183463 1.089151 12 H 2.187115 3.497779 3.921928 3.443516 2.132227 13 H 2.138083 3.487508 4.664580 4.880453 4.046385 14 H 3.485596 2.136506 2.702361 4.044914 4.876520 15 S 3.118951 3.415719 3.589047 3.503489 3.188586 16 O 3.344762 3.966794 4.570893 4.638175 4.101727 17 O 3.515063 3.186166 2.988656 3.121040 3.419732 18 H 2.140988 2.771374 4.220199 4.920731 4.601491 19 H 2.770216 2.141242 3.453527 4.602729 4.919044 6 7 8 9 10 6 C 0.000000 7 C 2.442210 0.000000 8 C 3.779017 2.942350 0.000000 9 H 3.921890 4.659081 2.638900 0.000000 10 H 3.395170 5.306350 4.574031 2.492266 0.000000 11 H 2.135071 4.573892 5.304974 4.305009 2.459360 12 H 1.090736 2.636543 4.656126 5.012461 4.308384 13 H 2.703845 1.080455 4.022331 5.614897 5.939078 14 H 4.661610 4.022517 1.080313 2.437672 4.764430 15 S 2.971671 3.801994 4.227847 4.312229 4.183766 16 O 3.440239 3.507344 4.563787 5.337552 5.445508 17 O 3.573436 4.426239 3.849608 3.407956 3.627768 18 H 3.452901 1.080648 2.700664 4.924575 6.003463 19 H 4.218565 2.700892 1.080323 3.719203 5.561704 11 12 13 14 15 11 H 0.000000 12 H 2.495829 0.000000 13 H 4.766768 2.437405 0.000000 14 H 5.935670 5.611077 5.102552 0.000000 15 S 3.740601 3.398950 4.170478 4.860734 0.000000 16 O 4.668575 3.548901 3.648767 5.333612 1.409094 17 O 4.062040 4.305465 5.054141 4.191286 1.409278 18 H 5.561335 3.717159 1.800943 3.723712 4.427376 19 H 6.002726 4.921426 3.723096 1.801217 4.641013 16 17 18 19 16 O 0.000000 17 O 2.621688 0.000000 18 H 4.019057 4.894852 0.000000 19 H 4.652260 4.484217 2.083906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218290 0.9063587 0.8074951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8849429269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000010 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101874414117E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405841 -0.000111179 0.000277694 2 6 -0.000457318 -0.000124117 0.000302447 3 6 -0.000768252 -0.000169818 0.000550861 4 6 -0.000696281 -0.000158216 0.000513862 5 6 -0.000535195 -0.000140062 0.000376969 6 6 -0.000500366 -0.000126212 0.000357300 7 6 -0.000224581 -0.000082007 0.000125813 8 6 -0.000139892 -0.000084945 0.000097188 9 1 -0.000083268 -0.000013470 0.000069497 10 1 -0.000071227 -0.000012975 0.000053834 11 1 -0.000042452 -0.000011216 0.000029451 12 1 -0.000038626 -0.000010171 0.000027524 13 1 -0.000014365 -0.000005894 0.000006390 14 1 -0.000013830 -0.000006928 0.000009386 15 16 0.001748283 0.000497473 -0.001535954 16 8 0.000497865 0.000234075 0.000022978 17 8 0.001741160 0.000342728 -0.001280390 18 1 -0.000010020 -0.000005765 0.000004372 19 1 0.000014208 -0.000011300 -0.000009223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748283 RMS 0.000495580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62706 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976099 0.743313 0.812252 2 6 0 -1.642601 -0.069706 -0.239694 3 6 0 -1.391836 -1.522395 -0.226444 4 6 0 -0.575869 -2.103017 0.674820 5 6 0 0.105603 -1.300540 1.683021 6 6 0 -0.072891 0.034460 1.736508 7 6 0 -1.173057 2.065760 0.944319 8 6 0 -2.433755 0.469758 -1.181897 9 1 0 -1.893311 -2.106699 -0.999094 10 1 0 -0.389214 -3.175317 0.676423 11 1 0 0.757106 -1.823856 2.381500 12 1 0 0.425751 0.647565 2.488252 13 1 0 -0.686587 2.667398 1.698480 14 1 0 -2.916041 -0.110897 -1.954749 15 16 0 1.759371 0.197566 -0.625617 16 8 0 1.958257 1.591655 -0.582645 17 8 0 1.225538 -0.741141 -1.530592 18 1 0 -1.825615 2.641629 0.303752 19 1 0 -2.649496 1.525990 -1.252018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487217 0.000000 3 C 2.526887 1.474233 0.000000 4 C 2.877614 2.471559 1.347294 0.000000 5 C 2.470961 2.875413 2.436719 1.457685 0.000000 6 C 1.473942 2.525909 2.831359 2.439053 1.347941 7 C 1.343541 2.486479 3.780662 4.219949 3.675953 8 C 2.485201 1.343388 2.442776 3.676725 4.217825 9 H 3.499260 2.188352 1.090814 2.130177 3.440827 10 H 3.964662 3.472041 2.133676 1.088425 2.184691 11 H 3.472304 3.963117 3.392669 2.183463 1.089123 12 H 2.187082 3.497749 3.921980 3.443469 2.132136 13 H 2.138064 3.487437 4.664447 4.880266 4.046273 14 H 3.485591 2.136530 2.702325 4.044697 4.876367 15 S 3.138169 3.434208 3.612161 3.526637 3.210775 16 O 3.357956 3.980442 4.587735 4.653345 4.114652 17 O 3.541148 3.216126 3.026848 3.156520 3.448839 18 H 2.140994 2.771311 4.219995 4.920490 4.601378 19 H 2.770208 2.141234 3.453427 4.602426 4.918770 6 7 8 9 10 6 C 0.000000 7 C 2.442152 0.000000 8 C 3.778922 2.942342 0.000000 9 H 3.921990 4.658866 2.638868 0.000000 10 H 3.395072 5.306135 4.573846 2.492310 0.000000 11 H 2.135006 4.573854 5.304720 4.305012 2.459224 12 H 1.090716 2.636512 4.656005 5.012544 4.308285 13 H 2.703780 1.080453 4.022286 5.614720 5.938884 14 H 4.661546 4.022490 1.080306 2.437720 4.764303 15 S 2.993898 3.814969 4.238613 4.334883 4.205718 16 O 3.453822 3.515896 4.572475 5.355915 5.460760 17 O 3.600197 4.444901 3.870180 3.445933 3.661086 18 H 3.452848 1.080640 2.700742 4.924287 6.003248 19 H 4.218393 2.700948 1.080318 3.719168 5.561479 11 12 13 14 15 11 H 0.000000 12 H 2.495819 0.000000 13 H 4.766773 2.437368 0.000000 14 H 5.935427 5.610980 5.102496 0.000000 15 S 3.759446 3.417195 4.181412 4.870444 0.000000 16 O 4.679171 3.559535 3.654580 5.342297 1.408860 17 O 4.086095 4.326578 5.069641 4.210676 1.408946 18 H 5.561299 3.717120 1.800921 3.723742 4.437262 19 H 6.002405 4.921219 3.723072 1.801188 4.647064 16 17 18 19 16 O 0.000000 17 O 2.622484 0.000000 18 H 4.025647 4.910956 0.000000 19 H 4.656583 4.498153 2.084190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200613 0.8975619 0.8012284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4071736189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000516 -0.000158 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104473161014E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 -0.000370912 -0.000100633 0.000253030 2 6 -0.000409253 -0.000111129 0.000270942 3 6 -0.000676925 -0.000148135 0.000484918 4 6 -0.000646829 -0.000145101 0.000479321 5 6 -0.000514426 -0.000130217 0.000365320 6 6 -0.000459722 -0.000114238 0.000327869 7 6 -0.000224532 -0.000077073 0.000129472 8 6 -0.000145762 -0.000081205 0.000100259 9 1 -0.000071691 -0.000011790 0.000058789 10 1 -0.000066637 -0.000011496 0.000050355 11 1 -0.000042361 -0.000010717 0.000030042 12 1 -0.000034941 -0.000009156 0.000024741 13 1 -0.000015667 -0.000005688 0.000007918 14 1 -0.000014086 -0.000006732 0.000009589 15 16 0.001652973 0.000449114 -0.001427491 16 8 0.000463394 0.000205597 0.000000750 17 8 0.001579316 0.000324549 -0.001165227 18 1 -0.000011299 -0.000005553 0.000005510 19 1 0.000009360 -0.000010398 -0.000006109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652973 RMS 0.000457207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93217 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982176 0.741582 0.816425 2 6 0 -1.649128 -0.071544 -0.235117 3 6 0 -1.402694 -1.524863 -0.218506 4 6 0 -0.586617 -2.105350 0.682646 5 6 0 0.096971 -1.302562 1.689246 6 6 0 -0.080543 0.032502 1.741968 7 6 0 -1.176902 2.064540 0.946567 8 6 0 -2.436390 0.468426 -1.180290 9 1 0 -1.907334 -2.109728 -0.988652 10 1 0 -0.402367 -3.178087 0.686315 11 1 0 0.748426 -1.825959 2.387668 12 1 0 0.418919 0.645758 2.493013 13 1 0 -0.689884 2.666332 1.700248 14 1 0 -2.918953 -0.112323 -1.952888 15 16 0 1.769787 0.200285 -0.634417 16 8 0 1.964100 1.594500 -0.582723 17 8 0 1.244790 -0.737362 -1.545166 18 1 0 -1.828105 2.640687 0.304886 19 1 0 -2.648423 1.525211 -1.253266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487192 0.000000 3 C 2.526795 1.474158 0.000000 4 C 2.877392 2.471353 1.347227 0.000000 5 C 2.470809 2.875315 2.436787 1.457740 0.000000 6 C 1.473895 2.525896 2.831418 2.438993 1.347845 7 C 1.343531 2.486409 3.780502 4.219725 3.675827 8 C 2.485201 1.343392 2.442695 3.676482 4.217648 9 H 3.499170 2.188305 1.090804 2.130152 3.440915 10 H 3.964456 3.471896 2.133660 1.088451 2.184675 11 H 3.472182 3.962983 3.392656 2.183460 1.089097 12 H 2.187052 3.497718 3.922016 3.443418 2.132051 13 H 2.138045 3.487370 4.664314 4.880075 4.046156 14 H 3.485592 2.136552 2.702294 4.044501 4.876229 15 S 3.157728 3.452870 3.635073 3.550105 3.233616 16 O 3.371294 3.993989 4.604170 4.668640 4.128072 17 O 3.567038 3.245659 3.064205 3.191956 3.478269 18 H 2.140997 2.771251 4.219801 4.920251 4.601259 19 H 2.770212 2.141225 3.453334 4.602149 4.918522 6 7 8 9 10 6 C 0.000000 7 C 2.442099 0.000000 8 C 3.778841 2.942348 0.000000 9 H 3.922066 4.658661 2.638845 0.000000 10 H 3.394975 5.305919 4.573677 2.492355 0.000000 11 H 2.134946 4.573800 5.304487 4.305011 2.459101 12 H 1.090694 2.636491 4.655899 5.012599 4.308185 13 H 2.703719 1.080450 4.022259 5.614544 5.938683 14 H 4.661492 4.022476 1.080298 2.437775 4.764190 15 S 3.016468 3.828569 4.249918 4.356933 4.227999 16 O 3.467649 3.524991 4.581424 5.373461 5.476148 17 O 3.626906 4.463629 3.890777 3.482669 3.694559 18 H 3.452798 1.080632 2.700828 4.924018 6.003028 19 H 4.218248 2.701021 1.080313 3.719141 5.561272 11 12 13 14 15 11 H 0.000000 12 H 2.495808 0.000000 13 H 4.766755 2.437343 0.000000 14 H 5.935203 5.610892 5.102457 0.000000 15 S 3.779132 3.435711 4.193093 4.880612 0.000000 16 O 4.690482 3.570412 3.661203 5.351150 1.408639 17 O 4.110791 4.347639 5.085351 4.230090 1.408640 18 H 5.561242 3.717090 1.800900 3.723782 4.447773 19 H 6.002109 4.921039 3.723073 1.801159 4.653921 16 17 18 19 16 O 0.000000 17 O 2.623220 0.000000 18 H 4.032763 4.927127 0.000000 19 H 4.661523 4.512377 2.084477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183397 0.8887781 0.7949384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9315847677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106860370159E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 -0.000341662 -0.000091256 0.000233181 2 6 -0.000367429 -0.000099619 0.000244049 3 6 -0.000595559 -0.000129536 0.000426980 4 6 -0.000596278 -0.000132034 0.000443610 5 6 -0.000492014 -0.000120362 0.000352797 6 6 -0.000428200 -0.000104150 0.000306142 7 6 -0.000220849 -0.000071779 0.000129942 8 6 -0.000147478 -0.000076763 0.000101265 9 1 -0.000061560 -0.000010384 0.000049612 10 1 -0.000061545 -0.000010117 0.000046494 11 1 -0.000041818 -0.000010107 0.000030212 12 1 -0.000032588 -0.000008359 0.000023107 13 1 -0.000016476 -0.000005399 0.000008969 14 1 -0.000013833 -0.000006427 0.000009467 15 16 0.001562625 0.000405623 -0.001328770 16 8 0.000432095 0.000179709 -0.000019057 17 8 0.001428792 0.000305690 -0.001060453 18 1 -0.000011712 -0.000005268 0.000006028 19 1 0.000005490 -0.000009462 -0.000003576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562625 RMS 0.000422062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230864 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23728 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988292 0.739882 0.820631 2 6 0 -1.655524 -0.073331 -0.230633 3 6 0 -1.413079 -1.527214 -0.210911 4 6 0 -0.597352 -2.107648 0.690506 5 6 0 0.088001 -1.304605 1.695770 6 6 0 -0.088345 0.030561 1.747562 7 6 0 -1.180986 2.063301 0.948997 8 6 0 -2.439239 0.467060 -1.178514 9 1 0 -1.920346 -2.112537 -0.978966 10 1 0 -0.415487 -3.180806 0.696221 11 1 0 0.739138 -1.828113 2.394364 12 1 0 0.411889 0.643965 2.497940 13 1 0 -0.693615 2.665213 1.702347 14 1 0 -2.922015 -0.113781 -1.950899 15 16 0 1.780491 0.202935 -0.643342 16 8 0 1.970035 1.597252 -0.583068 17 8 0 1.263719 -0.733489 -1.559597 18 1 0 -1.830821 2.639714 0.306182 19 1 0 -2.647940 1.524322 -1.254065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487169 0.000000 3 C 2.526706 1.474091 0.000000 4 C 2.877185 2.471168 1.347170 0.000000 5 C 2.470668 2.875229 2.436847 1.457787 0.000000 6 C 1.473852 2.525886 2.831465 2.438933 1.347756 7 C 1.343520 2.486344 3.780350 4.219510 3.675703 8 C 2.485209 1.343395 2.442620 3.676263 4.217493 9 H 3.499081 2.188263 1.090794 2.130134 3.440991 10 H 3.964262 3.471764 2.133646 1.088473 2.184657 11 H 3.472067 3.962862 3.392644 2.183456 1.089071 12 H 2.187024 3.497688 3.922040 3.443365 2.131972 13 H 2.138026 3.487306 4.664185 4.879887 4.046038 14 H 3.485599 2.136574 2.702265 4.044327 4.876109 15 S 3.177686 3.471722 3.657773 3.573805 3.257092 16 O 3.384841 4.007460 4.620199 4.683989 4.141971 17 O 3.592751 3.274742 3.100677 3.227206 3.507977 18 H 2.140999 2.771194 4.219619 4.920021 4.601140 19 H 2.770224 2.141214 3.453249 4.601899 4.918305 6 7 8 9 10 6 C 0.000000 7 C 2.442049 0.000000 8 C 3.778777 2.942361 0.000000 9 H 3.922123 4.658467 2.638824 0.000000 10 H 3.394880 5.305708 4.573525 2.492398 0.000000 11 H 2.134889 4.573737 5.304278 4.305010 2.458989 12 H 1.090673 2.636474 4.655808 5.012634 4.308087 13 H 2.703662 1.080446 4.022243 5.614374 5.938483 14 H 4.661451 4.022469 1.080290 2.437831 4.764091 15 S 3.039520 3.842766 4.261724 4.378385 4.250465 16 O 3.481851 3.534594 4.590597 5.390207 5.491551 17 O 3.653649 4.482372 3.911322 3.518121 3.727976 18 H 3.452750 1.080624 2.700911 4.923770 6.002812 19 H 4.218129 2.701098 1.080309 3.719116 5.561087 11 12 13 14 15 11 H 0.000000 12 H 2.495794 0.000000 13 H 4.766723 2.437325 0.000000 14 H 5.935005 5.610816 5.102428 0.000000 15 S 3.799636 3.454741 4.205504 4.891173 0.000000 16 O 4.702481 3.581785 3.668609 5.360106 1.408431 17 O 4.136085 4.368822 5.101236 4.249414 1.408356 18 H 5.561176 3.717065 1.800878 3.723822 4.458818 19 H 6.001846 4.920887 3.723088 1.801132 4.661550 16 17 18 19 16 O 0.000000 17 O 2.623899 0.000000 18 H 4.040296 4.943259 0.000000 19 H 4.667038 4.526824 2.084743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166532 0.8800163 0.7886343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4582606290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054829801E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316996 -0.000082846 0.000217200 2 6 -0.000330825 -0.000089325 0.000221014 3 6 -0.000522868 -0.000113498 0.000375957 4 6 -0.000545984 -0.000119296 0.000407914 5 6 -0.000469003 -0.000110806 0.000339998 6 6 -0.000403870 -0.000095444 0.000290397 7 6 -0.000214468 -0.000066304 0.000128101 8 6 -0.000146084 -0.000071975 0.000100812 9 1 -0.000052647 -0.000009196 0.000041731 10 1 -0.000056208 -0.000008893 0.000042461 11 1 -0.000040985 -0.000009432 0.000030084 12 1 -0.000031232 -0.000007700 0.000022356 13 1 -0.000016912 -0.000005059 0.000009658 14 1 -0.000013215 -0.000006062 0.000009121 15 16 0.001476610 0.000366447 -0.001238886 16 8 0.000403606 0.000156212 -0.000036446 17 8 0.001290148 0.000286636 -0.000966054 18 1 -0.000011462 -0.000004935 0.000006084 19 1 0.000002394 -0.000008525 -0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476610 RMS 0.000389959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125311 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54239 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994482 0.738209 0.824908 2 6 0 -1.661799 -0.075070 -0.226221 3 6 0 -1.422979 -1.529449 -0.203656 4 6 0 -0.607993 -2.109896 0.698348 5 6 0 0.078713 -1.306659 1.702590 6 6 0 -0.096385 0.028629 1.753371 7 6 0 -1.185271 2.062057 0.951580 8 6 0 -2.442265 0.465673 -1.176584 9 1 0 -1.932348 -2.115140 -0.970026 10 1 0 -0.428424 -3.183448 0.706035 11 1 0 0.729276 -1.830304 2.401579 12 1 0 0.404479 0.642160 2.503193 13 1 0 -0.697742 2.664060 1.704748 14 1 0 -2.925154 -0.115252 -1.948823 15 16 0 1.791472 0.205513 -0.652401 16 8 0 1.976067 1.599905 -0.583688 17 8 0 1.282285 -0.729536 -1.573888 18 1 0 -1.833656 2.638739 0.307556 19 1 0 -2.648007 1.523343 -1.254434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487147 0.000000 3 C 2.526624 1.474030 0.000000 4 C 2.876993 2.471002 1.347119 0.000000 5 C 2.470538 2.875153 2.436901 1.457826 0.000000 6 C 1.473813 2.525878 2.831504 2.438873 1.347676 7 C 1.343511 2.486284 3.780211 4.219309 3.675584 8 C 2.485221 1.343399 2.442549 3.676068 4.217361 9 H 3.498997 2.188225 1.090785 2.130120 3.441058 10 H 3.964081 3.471647 2.133633 1.088493 2.184638 11 H 3.471957 3.962754 3.392633 2.183450 1.089046 12 H 2.186997 3.497660 3.922056 3.443309 2.131897 13 H 2.138007 3.487245 4.664064 4.879708 4.045923 14 H 3.485610 2.136595 2.702239 4.044175 4.876011 15 S 3.198085 3.490765 3.680239 3.597649 3.281187 16 O 3.398650 4.020869 4.635816 4.699319 4.156336 17 O 3.618310 3.303357 3.136216 3.262147 3.537932 18 H 2.141000 2.771139 4.219453 4.919807 4.601026 19 H 2.770243 2.141203 3.453168 4.601678 4.918120 6 7 8 9 10 6 C 0.000000 7 C 2.442002 0.000000 8 C 3.778730 2.942374 0.000000 9 H 3.922167 4.658290 2.638802 0.000000 10 H 3.394789 5.305509 4.573390 2.492439 0.000000 11 H 2.134834 4.573670 5.304096 4.305007 2.458888 12 H 1.090650 2.636459 4.655734 5.012655 4.307990 13 H 2.703608 1.080441 4.022231 5.614215 5.938291 14 H 4.661425 4.022463 1.080281 2.437880 4.764007 15 S 3.063173 3.857526 4.273989 4.399222 4.272978 16 O 3.496543 3.544671 4.599964 5.406155 5.506852 17 O 3.680516 4.501091 3.931749 3.552240 3.761151 18 H 3.452704 1.080616 2.700980 4.923547 6.002609 19 H 4.218037 2.701168 1.080304 3.719088 5.560924 11 12 13 14 15 11 H 0.000000 12 H 2.495775 0.000000 13 H 4.766682 2.437311 0.000000 14 H 5.934834 5.610756 5.102403 0.000000 15 S 3.820943 3.474504 4.218624 4.902057 0.000000 16 O 4.715150 3.593883 3.676768 5.369108 1.408234 17 O 4.161952 4.390294 5.117271 4.268544 1.408094 18 H 5.561105 3.717042 1.800857 3.723853 4.470308 19 H 6.001618 4.920764 3.723107 1.801106 4.669914 16 17 18 19 16 O 0.000000 17 O 2.624524 0.000000 18 H 4.048145 4.959254 0.000000 19 H 4.673095 4.541444 2.084967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149912 0.8712864 0.7823262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9873100278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074268584E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295893 -0.000075249 0.000204226 2 6 -0.000298520 -0.000080077 0.000201194 3 6 -0.000457713 -0.000099575 0.000330879 4 6 -0.000497058 -0.000107102 0.000373179 5 6 -0.000446248 -0.000101760 0.000327449 6 6 -0.000385024 -0.000087736 0.000279098 7 6 -0.000206228 -0.000060802 0.000124685 8 6 -0.000142523 -0.000067071 0.000099400 9 1 -0.000044757 -0.000008179 0.000034941 10 1 -0.000050815 -0.000007838 0.000038415 11 1 -0.000040000 -0.000008736 0.000029763 12 1 -0.000030600 -0.000007122 0.000022236 13 1 -0.000017062 -0.000004689 0.000010069 14 1 -0.000012349 -0.000005668 0.000008638 15 16 0.001394332 0.000331092 -0.001156999 16 8 0.000377625 0.000134900 -0.000051473 17 8 0.001163659 0.000267814 -0.000881744 18 1 -0.000010741 -0.000004593 0.000005842 19 1 -0.000000086 -0.000007610 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394332 RMS 0.000360705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048877 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84750 # 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 -1.000772 0.736562 0.829287 2 6 0 -1.667957 -0.076760 -0.221865 3 6 0 -1.432373 -1.531571 -0.196745 4 6 0 -0.618469 -2.112079 0.706129 5 6 0 0.069124 -1.308713 1.709710 6 6 0 -0.104736 0.026700 1.759468 7 6 0 -1.189722 2.060823 0.954295 8 6 0 -2.445439 0.464273 -1.174511 9 1 0 -1.943325 -2.117544 -0.961831 10 1 0 -0.441043 -3.185990 0.715668 11 1 0 0.718858 -1.832518 2.409311 12 1 0 0.396532 0.640327 2.508908 13 1 0 -0.702233 2.662890 1.707429 14 1 0 -2.928310 -0.116723 -1.946695 15 16 0 1.802710 0.208013 -0.661599 16 8 0 1.982198 1.602449 -0.584589 17 8 0 1.300458 -0.725518 -1.588048 18 1 0 -1.836516 2.637784 0.308937 19 1 0 -2.648594 1.522288 -1.254385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487128 0.000000 3 C 2.526549 1.473976 0.000000 4 C 2.876818 2.470854 1.347075 0.000000 5 C 2.470419 2.875089 2.436951 1.457860 0.000000 6 C 1.473778 2.525875 2.831537 2.438816 1.347602 7 C 1.343501 2.486227 3.780088 4.219126 3.675475 8 C 2.485239 1.343402 2.442483 3.675897 4.217254 9 H 3.498919 2.188190 1.090776 2.130109 3.441118 10 H 3.963915 3.471541 2.133620 1.088511 2.184619 11 H 3.471855 3.962658 3.392623 2.183444 1.089022 12 H 2.186972 3.497635 3.922065 3.443251 2.131823 13 H 2.137989 3.487188 4.663956 4.879544 4.045816 14 H 3.485624 2.136616 2.702212 4.044044 4.875936 15 S 3.218947 3.509984 3.702432 3.621549 3.305886 16 O 3.412758 4.034221 4.651000 4.714567 4.171154 17 O 3.643741 3.331490 3.170775 3.296677 3.568124 18 H 2.141000 2.771086 4.219309 4.919614 4.600921 19 H 2.770266 2.141192 3.453093 4.601483 4.917969 6 7 8 9 10 6 C 0.000000 7 C 2.441957 0.000000 8 C 3.778703 2.942382 0.000000 9 H 3.922201 4.658134 2.638774 0.000000 10 H 3.394702 5.305329 4.573270 2.492475 0.000000 11 H 2.134782 4.573604 5.303942 4.305004 2.458797 12 H 1.090628 2.636443 4.655682 5.012666 4.307894 13 H 2.703555 1.080435 4.022220 5.614072 5.938115 14 H 4.661415 4.022454 1.080273 2.437917 4.763935 15 S 3.087522 3.872811 4.286668 4.419404 4.295410 16 O 3.511821 3.555186 4.609493 5.421291 5.521949 17 O 3.707596 4.519757 3.952007 3.584971 3.793924 18 H 3.452661 1.080609 2.701028 4.923353 6.002427 19 H 4.217974 2.701221 1.080300 3.719055 5.560780 11 12 13 14 15 11 H 0.000000 12 H 2.495751 0.000000 13 H 4.766637 2.437297 0.000000 14 H 5.934693 5.610713 5.102380 0.000000 15 S 3.843045 3.495189 4.232429 4.913194 0.000000 16 O 4.728474 3.606902 3.685655 5.378101 1.408048 17 O 4.188387 4.412218 5.133444 4.287393 1.407851 18 H 5.561035 3.717017 1.800835 3.723869 4.482153 19 H 6.001427 4.920673 3.723121 1.801081 4.678977 16 17 18 19 16 O 0.000000 17 O 2.625097 0.000000 18 H 4.056215 4.975034 0.000000 19 H 4.679667 4.556202 2.085132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133438 0.8625990 0.7760249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5188974500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935367222E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277525 -0.000068336 0.000193549 2 6 -0.000269755 -0.000071724 0.000183999 3 6 -0.000399105 -0.000087417 0.000290921 4 6 -0.000450329 -0.000095589 0.000340131 5 6 -0.000424325 -0.000093343 0.000315461 6 6 -0.000370227 -0.000080773 0.000270979 7 6 -0.000196797 -0.000055404 0.000120269 8 6 -0.000137543 -0.000062218 0.000097408 9 1 -0.000037712 -0.000007287 0.000029074 10 1 -0.000045544 -0.000006949 0.000034500 11 1 -0.000038975 -0.000008044 0.000029322 12 1 -0.000030464 -0.000006609 0.000022515 13 1 -0.000017016 -0.000004309 0.000010272 14 1 -0.000011341 -0.000005261 0.000008091 15 16 0.001315251 0.000299090 -0.001082342 16 8 0.000353901 0.000115620 -0.000064217 17 8 0.001049289 0.000249557 -0.000806974 18 1 -0.000009689 -0.000004270 0.000005425 19 1 -0.000002094 -0.000006734 0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315251 RMS 0.000334096 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007717 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15261 # 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 -1.007179 0.734941 0.833793 2 6 0 -1.673993 -0.078402 -0.217554 3 6 0 -1.441235 -1.533578 -0.190184 4 6 0 -0.628714 -2.114187 0.713813 5 6 0 0.059243 -1.310759 1.717135 6 6 0 -0.113458 0.024772 1.765913 7 6 0 -1.194305 2.059610 0.957122 8 6 0 -2.448733 0.462870 -1.172301 9 1 0 -1.953248 -2.119756 -0.954392 10 1 0 -0.453232 -3.188417 0.725044 11 1 0 0.707894 -1.834745 2.417569 12 1 0 0.387918 0.638453 2.515202 13 1 0 -0.707060 2.661716 1.710370 14 1 0 -2.931428 -0.118181 -1.944541 15 16 0 1.814176 0.210428 -0.670939 16 8 0 1.988429 1.604877 -0.585773 17 8 0 1.318218 -0.721449 -1.602092 18 1 0 -1.839319 2.636871 0.310263 19 1 0 -2.649679 1.521169 -1.253923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487111 0.000000 3 C 2.526482 1.473927 0.000000 4 C 2.876658 2.470723 1.347037 0.000000 5 C 2.470312 2.875036 2.436996 1.457888 0.000000 6 C 1.473745 2.525877 2.831564 2.438760 1.347534 7 C 1.343493 2.486174 3.779984 4.218966 3.675376 8 C 2.485259 1.343406 2.442419 3.675747 4.217173 9 H 3.498849 2.188158 1.090769 2.130101 3.441171 10 H 3.963764 3.471447 2.133609 1.088527 2.184600 11 H 3.471759 3.962575 3.392615 2.183437 1.088998 12 H 2.186948 3.497616 3.922070 3.443193 2.131752 13 H 2.137972 3.487134 4.663862 4.879398 4.045717 14 H 3.485641 2.136636 2.702183 4.043931 4.875883 15 S 3.240274 3.529349 3.724296 3.645419 3.331170 16 O 3.427189 4.047511 4.665724 4.729672 4.186415 17 O 3.669070 3.359133 3.204312 3.330717 3.598551 18 H 2.140999 2.771035 4.219190 4.919448 4.600827 19 H 2.770292 2.141180 3.453021 4.601315 4.917852 6 7 8 9 10 6 C 0.000000 7 C 2.441913 0.000000 8 C 3.778695 2.942382 0.000000 9 H 3.922229 4.658001 2.638739 0.000000 10 H 3.394619 5.305171 4.573165 2.492507 0.000000 11 H 2.134732 4.573540 5.303819 4.305001 2.458716 12 H 1.090605 2.636424 4.655652 5.012670 4.307800 13 H 2.703502 1.080427 4.022207 5.613949 5.937959 14 H 4.661422 4.022440 1.080264 2.437936 4.763874 15 S 3.112633 3.888575 4.299708 4.438872 4.317644 16 O 3.527759 3.566105 4.619156 5.435585 5.536751 17 O 3.734969 4.538352 3.972059 3.616250 3.826164 18 H 3.452618 1.080602 2.701049 4.923193 6.002272 19 H 4.217941 2.701250 1.080296 3.719014 5.560656 11 12 13 14 15 11 H 0.000000 12 H 2.495722 0.000000 13 H 4.766591 2.437278 0.000000 14 H 5.934582 5.610692 5.102355 0.000000 15 S 3.865938 3.516946 4.246891 4.924511 0.000000 16 O 4.742450 3.621002 3.695246 5.387038 1.407873 17 O 4.215401 4.434738 5.149754 4.305891 1.407627 18 H 5.560970 3.716990 1.800813 3.723863 4.494264 19 H 6.001276 4.920619 3.723124 1.801057 4.688701 16 17 18 19 16 O 0.000000 17 O 2.625619 0.000000 18 H 4.064424 4.990536 0.000000 19 H 4.686734 4.571079 2.085222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117020 0.8539662 0.7697420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0532576916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653673805E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-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 -0.000261210 -0.000062016 0.000184586 2 6 -0.000243889 -0.000064166 0.000168959 3 6 -0.000346242 -0.000076751 0.000255422 4 6 -0.000406348 -0.000084830 0.000309242 5 6 -0.000403625 -0.000085615 0.000304199 6 6 -0.000358291 -0.000074383 0.000264982 7 6 -0.000186706 -0.000050213 0.000115277 8 6 -0.000131735 -0.000057509 0.000095096 9 1 -0.000031377 -0.000006479 0.000024005 10 1 -0.000040501 -0.000006195 0.000030802 11 1 -0.000037983 -0.000007372 0.000028800 12 1 -0.000030656 -0.000006156 0.000022992 13 1 -0.000016838 -0.000003935 0.000010325 14 1 -0.000010259 -0.000004854 0.000007526 15 16 0.001238842 0.000270025 -0.001014130 16 8 0.000332232 0.000098205 -0.000074805 17 8 0.000946741 0.000232148 -0.000741019 18 1 -0.000008411 -0.000003991 0.000004933 19 1 -0.000003743 -0.000005912 0.000002808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238842 RMS 0.000309906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012170 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45771 # 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 -1.013711 0.733349 0.838442 2 6 0 -1.679898 -0.079993 -0.213281 3 6 0 -1.449533 -1.535467 -0.183982 4 6 0 -0.638675 -2.116210 0.721371 5 6 0 0.049078 -1.312789 1.724874 6 6 0 -0.122597 0.022844 1.772751 7 6 0 -1.198992 2.058429 0.960045 8 6 0 -2.452126 0.461471 -1.169959 9 1 0 -1.962079 -2.121777 -0.947721 10 1 0 -0.464896 -3.190714 0.734106 11 1 0 0.696385 -1.836975 2.426366 12 1 0 0.378534 0.636532 2.522165 13 1 0 -0.712196 2.660553 1.713558 14 1 0 -2.934467 -0.119618 -1.942380 15 16 0 1.825831 0.212752 -0.680417 16 8 0 1.994758 1.607176 -0.587237 17 8 0 1.335555 -0.717342 -1.616040 18 1 0 -1.841991 2.636017 0.311486 19 1 0 -2.651249 1.519997 -1.253049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487095 0.000000 3 C 2.526424 1.473883 0.000000 4 C 2.876516 2.470607 1.347003 0.000000 5 C 2.470215 2.874994 2.437038 1.457913 0.000000 6 C 1.473715 2.525883 2.831588 2.438706 1.347471 7 C 1.343486 2.486125 3.779902 4.218831 3.675289 8 C 2.485282 1.343410 2.442356 3.675618 4.217117 9 H 3.498789 2.188129 1.090762 2.130094 3.441218 10 H 3.963629 3.471363 2.133597 1.088540 2.184581 11 H 3.471671 3.962505 3.392607 2.183430 1.088976 12 H 2.186926 3.497602 3.922071 3.443133 2.131682 13 H 2.137956 3.487083 4.663787 4.879273 4.045628 14 H 3.485660 2.136655 2.702151 4.043836 4.875854 15 S 3.262047 3.548810 3.745760 3.669177 3.357014 16 O 3.441950 4.060724 4.679953 4.744579 4.202109 17 O 3.694325 3.386282 3.236794 3.364210 3.629227 18 H 2.140999 2.770986 4.219098 4.919312 4.600747 19 H 2.770321 2.141169 3.452953 4.601172 4.917770 6 7 8 9 10 6 C 0.000000 7 C 2.441869 0.000000 8 C 3.778709 2.942370 0.000000 9 H 3.922252 4.657896 2.638693 0.000000 10 H 3.394540 5.305040 4.573073 2.492534 0.000000 11 H 2.134683 4.573480 5.303728 4.304998 2.458643 12 H 1.090582 2.636398 4.655649 5.012669 4.307708 13 H 2.703450 1.080419 4.022188 5.613849 5.937829 14 H 4.661448 4.022416 1.080255 2.437934 4.763821 15 S 3.138545 3.904765 4.313053 4.457548 4.339572 16 O 3.544410 3.577394 4.628929 5.449000 5.551180 17 O 3.762710 4.556868 3.991881 3.646023 3.857769 18 H 3.452577 1.080595 2.701036 4.923071 6.002149 19 H 4.217939 2.701249 1.080292 3.718964 5.560550 11 12 13 14 15 11 H 0.000000 12 H 2.495686 0.000000 13 H 4.766545 2.437252 0.000000 14 H 5.934504 5.610695 5.102325 0.000000 15 S 3.889617 3.539885 4.261974 4.935935 0.000000 16 O 4.757074 3.636304 3.705517 5.395877 1.407707 17 O 4.243013 4.457982 5.166206 4.323987 1.407421 18 H 5.560911 3.716958 1.800791 3.723834 4.506551 19 H 6.001167 4.920603 3.723111 1.801034 4.699046 16 17 18 19 16 O 0.000000 17 O 2.626094 0.000000 18 H 4.072697 5.005714 0.000000 19 H 4.694282 4.586071 2.085226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100585 0.8454010 0.7634894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5906926660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243474685E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246405 -0.000056218 0.000176854 2 6 -0.000220451 -0.000057331 0.000155690 3 6 -0.000298468 -0.000067355 0.000223840 4 6 -0.000365425 -0.000074824 0.000280782 5 6 -0.000384317 -0.000078595 0.000293667 6 6 -0.000348264 -0.000068455 0.000260252 7 6 -0.000176330 -0.000045307 0.000110015 8 6 -0.000125515 -0.000053010 0.000092635 9 1 -0.000025645 -0.000005716 0.000019647 10 1 -0.000035765 -0.000005545 0.000027386 11 1 -0.000037073 -0.000006732 0.000028211 12 1 -0.000031053 -0.000005772 0.000023505 13 1 -0.000016575 -0.000003577 0.000010257 14 1 -0.000009169 -0.000004447 0.000006988 15 16 0.001164641 0.000243516 -0.000951563 16 8 0.000312446 0.000082538 -0.000083395 17 8 0.000855462 0.000215774 -0.000683031 18 1 -0.000006994 -0.000003783 0.000004447 19 1 -0.000005099 -0.000005161 0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164641 RMS 0.000287891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068803 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76282 # 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 -1.020368 0.731789 0.843244 2 6 0 -1.685661 -0.081530 -0.209043 3 6 0 -1.457235 -1.537237 -0.178148 4 6 0 -0.648308 -2.118139 0.728782 5 6 0 0.038635 -1.314796 1.732933 6 6 0 -0.132182 0.020917 1.780015 7 6 0 -1.203752 2.057290 0.963051 8 6 0 -2.455596 0.460082 -1.167490 9 1 0 -1.969777 -2.123609 -0.941834 10 1 0 -0.475964 -3.192871 0.742813 11 1 0 0.684328 -1.839201 2.435713 12 1 0 0.368306 0.634561 2.529863 13 1 0 -0.717618 2.659410 1.716981 14 1 0 -2.937391 -0.121025 -1.940224 15 16 0 1.837626 0.214980 -0.690024 16 8 0 2.001184 1.609339 -0.588974 17 8 0 1.352474 -0.713209 -1.629916 18 1 0 -1.844475 2.635235 0.312569 19 1 0 -2.653293 1.518778 -1.251761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487081 0.000000 3 C 2.526375 1.473844 0.000000 4 C 2.876390 2.470506 1.346973 0.000000 5 C 2.470130 2.874963 2.437076 1.457933 0.000000 6 C 1.473687 2.525895 2.831610 2.438655 1.347413 7 C 1.343479 2.486079 3.779843 4.218721 3.675215 8 C 2.485308 1.343415 2.442295 3.675509 4.217088 9 H 3.498740 2.188103 1.090756 2.130087 3.441261 10 H 3.963511 3.471288 2.133586 1.088553 2.184563 11 H 3.471590 3.962448 3.392602 2.183423 1.088954 12 H 2.186905 3.497595 3.922070 3.443073 2.131612 13 H 2.137942 3.487037 4.663731 4.879171 4.045551 14 H 3.485680 2.136674 2.702115 4.043756 4.875849 15 S 3.284225 3.568307 3.766748 3.692739 3.383386 16 O 3.457039 4.073844 4.693653 4.759242 4.218224 17 O 3.719533 3.412941 3.268198 3.397119 3.660169 18 H 2.140999 2.770940 4.219037 4.919209 4.600682 19 H 2.770351 2.141158 3.452887 4.601053 4.917725 6 7 8 9 10 6 C 0.000000 7 C 2.441825 0.000000 8 C 3.778744 2.942344 0.000000 9 H 3.922271 4.657821 2.638636 0.000000 10 H 3.394467 5.304938 4.572993 2.492556 0.000000 11 H 2.134635 4.573426 5.303668 4.304996 2.458578 12 H 1.090559 2.636366 4.655672 5.012666 4.307618 13 H 2.703397 1.080410 4.022161 5.613775 5.937726 14 H 4.661494 4.022383 1.080246 2.437909 4.763775 15 S 3.165264 3.921320 4.326639 4.475346 4.361097 16 O 3.561803 3.589019 4.638788 5.461496 5.565172 17 O 3.790881 4.575307 4.011465 3.674240 3.888670 18 H 3.452536 1.080589 2.700987 4.922989 6.002062 19 H 4.217969 2.701214 1.080289 3.718902 5.560461 11 12 13 14 15 11 H 0.000000 12 H 2.495643 0.000000 13 H 4.766501 2.437216 0.000000 14 H 5.934459 5.610724 5.102290 0.000000 15 S 3.914076 3.564074 4.277638 4.947392 0.000000 16 O 4.772344 3.652893 3.716445 5.404587 1.407551 17 O 4.271255 4.482057 5.182814 4.341649 1.407232 18 H 5.560860 3.716920 1.800768 3.723776 4.518927 19 H 6.001101 4.920629 3.723078 1.801013 4.709967 16 17 18 19 16 O 0.000000 17 O 2.626521 0.000000 18 H 4.080972 5.020539 0.000000 19 H 4.702302 4.601189 2.085136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084077 0.8369168 0.7572792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1315574733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717668370E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232716 -0.000050889 0.000169996 2 6 -0.000199080 -0.000051168 0.000143878 3 6 -0.000255285 -0.000059063 0.000195759 4 6 -0.000327683 -0.000065548 0.000254834 5 6 -0.000366401 -0.000072252 0.000283745 6 6 -0.000339401 -0.000062936 0.000256129 7 6 -0.000165904 -0.000040733 0.000104662 8 6 -0.000119158 -0.000048751 0.000090110 9 1 -0.000020425 -0.000004961 0.000015937 10 1 -0.000031375 -0.000004956 0.000024282 11 1 -0.000036266 -0.000006124 0.000027549 12 1 -0.000031563 -0.000005468 0.000023924 13 1 -0.000016260 -0.000003245 0.000010096 14 1 -0.000008102 -0.000004043 0.000006499 15 16 0.001092205 0.000219214 -0.000893826 16 8 0.000294399 0.000068499 -0.000090172 17 8 0.000774731 0.000200579 -0.000632084 18 1 -0.000005497 -0.000003656 0.000004022 19 1 -0.000006222 -0.000004499 0.000004662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092205 RMS 0.000267797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184425 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06792 # 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 -1.027144 0.730264 0.848205 2 6 0 -1.691266 -0.083009 -0.204839 3 6 0 -1.464314 -1.538884 -0.172690 4 6 0 -0.657576 -2.119969 0.736033 5 6 0 0.027918 -1.316774 1.741317 6 6 0 -0.142229 0.018993 1.787726 7 6 0 -1.208561 2.056200 0.966127 8 6 0 -2.459128 0.458709 -1.164894 9 1 0 -1.976306 -2.125253 -0.936741 10 1 0 -0.486379 -3.194881 0.751137 11 1 0 0.671720 -1.841418 2.445621 12 1 0 0.357185 0.632538 2.538338 13 1 0 -0.723303 2.658295 1.720627 14 1 0 -2.940176 -0.122398 -1.938082 15 16 0 1.849506 0.217106 -0.699749 16 8 0 2.007706 1.611356 -0.590976 17 8 0 1.368990 -0.709061 -1.643749 18 1 0 -1.846720 2.634535 0.313485 19 1 0 -2.655803 1.517521 -1.250060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487069 0.000000 3 C 2.526337 1.473809 0.000000 4 C 2.876281 2.470417 1.346946 0.000000 5 C 2.470054 2.874942 2.437112 1.457951 0.000000 6 C 1.473662 2.525912 2.831628 2.438606 1.347360 7 C 1.343474 2.486037 3.779807 4.218639 3.675153 8 C 2.485335 1.343420 2.442233 3.675418 4.217085 9 H 3.498702 2.188078 1.090751 2.130082 3.441300 10 H 3.963409 3.471223 2.133574 1.088564 2.184546 11 H 3.471516 3.962404 3.392598 2.183417 1.088934 12 H 2.186885 3.497597 3.922067 3.443013 2.131544 13 H 2.137930 3.486993 4.663696 4.879093 4.045483 14 H 3.485702 2.136693 2.702075 4.043692 4.875868 15 S 3.306752 3.587767 3.787176 3.716027 3.410245 16 O 3.472445 4.086852 4.706792 4.773622 4.234748 17 O 3.744723 3.439123 3.298519 3.429430 3.691403 18 H 2.140999 2.770897 4.219008 4.919138 4.600632 19 H 2.770383 2.141148 3.452823 4.600958 4.917715 6 7 8 9 10 6 C 0.000000 7 C 2.441782 0.000000 8 C 3.778801 2.942303 0.000000 9 H 3.922288 4.657777 2.638566 0.000000 10 H 3.394398 5.304867 4.572924 2.492573 0.000000 11 H 2.134589 4.573377 5.303642 4.304994 2.458522 12 H 1.090537 2.636327 4.655724 5.012661 4.307531 13 H 2.703343 1.080400 4.022126 5.613729 5.937652 14 H 4.661559 4.022339 1.080237 2.437859 4.763735 15 S 3.192772 3.938170 4.340399 4.492177 4.382133 16 O 3.579953 3.600948 4.648718 5.473038 5.578677 17 O 3.819537 4.593679 4.030816 3.700873 3.918823 18 H 3.452497 1.080584 2.700901 4.922950 6.002013 19 H 4.218030 2.701142 1.080285 3.718829 5.560389 11 12 13 14 15 11 H 0.000000 12 H 2.495594 0.000000 13 H 4.766458 2.437169 0.000000 14 H 5.934448 5.610780 5.102247 0.000000 15 S 3.939296 3.589542 4.293829 4.958809 0.000000 16 O 4.788259 3.670818 3.728002 5.413144 1.407405 17 O 4.300158 4.507048 5.199596 4.358866 1.407060 18 H 5.560818 3.716875 1.800745 3.723691 4.531301 19 H 6.001078 4.920696 3.723023 1.800993 4.721412 16 17 18 19 16 O 0.000000 17 O 2.626904 0.000000 18 H 4.089198 5.034996 0.000000 19 H 4.710786 4.616451 2.084947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067465 0.8285270 0.7511232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6762344110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087676821E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219826 -0.000046002 0.000163726 2 6 -0.000179515 -0.000045623 0.000133286 3 6 -0.000216280 -0.000051731 0.000170827 4 6 -0.000293083 -0.000056949 0.000231354 5 6 -0.000349759 -0.000066562 0.000274237 6 6 -0.000331142 -0.000057763 0.000252091 7 6 -0.000155591 -0.000036519 0.000099336 8 6 -0.000112826 -0.000044754 0.000087561 9 1 -0.000015661 -0.000004183 0.000012835 10 1 -0.000027347 -0.000004399 0.000021503 11 1 -0.000035562 -0.000005549 0.000026795 12 1 -0.000032118 -0.000005256 0.000024154 13 1 -0.000015909 -0.000002943 0.000009851 14 1 -0.000007078 -0.000003639 0.000006065 15 16 0.001021176 0.000196810 -0.000840089 16 8 0.000277959 0.000056007 -0.000095332 17 8 0.000703667 0.000186619 -0.000587265 18 1 -0.000003959 -0.000003618 0.000003690 19 1 -0.000007145 -0.000003946 0.000005375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021176 RMS 0.000249367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365810 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37302 # 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 -1.034028 0.728778 0.853323 2 6 0 -1.696698 -0.084429 -0.200672 3 6 0 -1.470747 -1.540407 -0.167611 4 6 0 -0.666455 -2.121695 0.743114 5 6 0 0.016936 -1.318720 1.750025 6 6 0 -0.152745 0.017076 1.795889 7 6 0 -1.213391 2.055164 0.969264 8 6 0 -2.462708 0.457356 -1.162175 9 1 0 -1.981640 -2.126709 -0.932443 10 1 0 -0.496105 -3.196740 0.759065 11 1 0 0.658560 -1.843621 2.456093 12 1 0 0.345146 0.630467 2.547608 13 1 0 -0.729227 2.657215 1.724486 14 1 0 -2.942802 -0.123732 -1.935957 15 16 0 1.861410 0.219128 -0.709573 16 8 0 2.014324 1.613219 -0.593232 17 8 0 1.385129 -0.704907 -1.657567 18 1 0 -1.848686 2.633924 0.314215 19 1 0 -2.658770 1.516230 -1.247946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487058 0.000000 3 C 2.526308 1.473778 0.000000 4 C 2.876187 2.470342 1.346923 0.000000 5 C 2.469989 2.874932 2.437145 1.457965 0.000000 6 C 1.473638 2.525935 2.831645 2.438560 1.347310 7 C 1.343471 2.485999 3.779795 4.218583 3.675104 8 C 2.485363 1.343425 2.442172 3.675345 4.217107 9 H 3.498676 2.188056 1.090747 2.130078 3.441335 10 H 3.963324 3.471166 2.133563 1.088574 2.184530 11 H 3.471449 3.962372 3.392596 2.183412 1.088914 12 H 2.186867 3.497606 3.922063 3.442954 2.131476 13 H 2.137919 3.486953 4.663680 4.879038 4.045426 14 H 3.485725 2.136712 2.702030 4.043642 4.875911 15 S 3.329556 3.607112 3.806962 3.738964 3.437540 16 O 3.488153 4.099731 4.719347 4.787691 4.251668 17 O 3.769926 3.464851 3.327770 3.461149 3.722957 18 H 2.141001 2.770857 4.219009 4.919099 4.600597 19 H 2.770415 2.141139 3.452761 4.600885 4.917741 6 7 8 9 10 6 C 0.000000 7 C 2.441738 0.000000 8 C 3.778878 2.942247 0.000000 9 H 3.922303 4.657763 2.638483 0.000000 10 H 3.394335 5.304826 4.572867 2.492585 0.000000 11 H 2.134544 4.573334 5.303647 4.304994 2.458473 12 H 1.090516 2.636280 4.655803 5.012655 4.307447 13 H 2.703288 1.080389 4.022083 5.613710 5.937606 14 H 4.661644 4.022283 1.080228 2.437783 4.763701 15 S 3.221022 3.955240 4.354262 4.507954 4.402604 16 O 3.598856 3.613151 4.658705 5.483598 5.591660 17 O 3.848724 4.612000 4.049952 3.725916 3.948212 18 H 3.452458 1.080579 2.700777 4.922951 6.002000 19 H 4.218122 2.701035 1.080283 3.718743 5.560332 11 12 13 14 15 11 H 0.000000 12 H 2.495538 0.000000 13 H 4.766416 2.437112 0.000000 14 H 5.934470 5.610862 5.102198 0.000000 15 S 3.965251 3.616280 4.310488 4.970113 0.000000 16 O 4.804812 3.690100 3.740163 5.421532 1.407269 17 O 4.329754 4.533022 5.216574 4.375643 1.406904 18 H 5.560785 3.716825 1.800721 3.723577 4.543588 19 H 6.001098 4.920805 3.722947 1.800975 4.733323 16 17 18 19 16 O 0.000000 17 O 2.627243 0.000000 18 H 4.097334 5.049086 0.000000 19 H 4.719732 4.631885 2.084663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050741 0.8202442 0.7450318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2251046384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363417761E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.84D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-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 -0.000207524 -0.000041509 0.000157840 2 6 -0.000161554 -0.000040670 0.000123693 3 6 -0.000181131 -0.000045245 0.000148756 4 6 -0.000261507 -0.000048969 0.000210214 5 6 -0.000334192 -0.000061471 0.000264912 6 6 -0.000323049 -0.000052913 0.000247763 7 6 -0.000145460 -0.000032678 0.000094075 8 6 -0.000106612 -0.000041024 0.000084996 9 1 -0.000011303 -0.000003363 0.000010304 10 1 -0.000023678 -0.000003846 0.000019044 11 1 -0.000034947 -0.000005005 0.000025927 12 1 -0.000032671 -0.000005142 0.000024132 13 1 -0.000015529 -0.000002673 0.000009527 14 1 -0.000006115 -0.000003233 0.000005695 15 16 0.000951238 0.000176047 -0.000789595 16 8 0.000263008 0.000044979 -0.000099065 17 8 0.000641332 0.000173905 -0.000547661 18 1 -0.000002418 -0.000003674 0.000003474 19 1 -0.000007887 -0.000003515 0.000005968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951238 RMS 0.000232356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635907 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67812 # 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 -1.041006 0.727334 0.858593 2 6 0 -1.701944 -0.085787 -0.196541 3 6 0 -1.476518 -1.541806 -0.162909 4 6 0 -0.674925 -2.123315 0.750023 5 6 0 0.005696 -1.320630 1.759056 6 6 0 -0.163724 0.015168 1.804501 7 6 0 -1.218221 2.054186 0.972452 8 6 0 -2.466322 0.456025 -1.159336 9 1 0 -1.985762 -2.127978 -0.928935 10 1 0 -0.505119 -3.198445 0.766591 11 1 0 0.644852 -1.845806 2.467126 12 1 0 0.332182 0.628349 2.557674 13 1 0 -0.735364 2.656175 1.728544 14 1 0 -2.945258 -0.125027 -1.933851 15 16 0 1.873271 0.221042 -0.719473 16 8 0 2.021045 1.614922 -0.595731 17 8 0 1.400928 -0.700751 -1.671405 18 1 0 -1.850342 2.633405 0.314748 19 1 0 -2.662183 1.514908 -1.245425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487049 0.000000 3 C 2.526288 1.473750 0.000000 4 C 2.876109 2.470277 1.346903 0.000000 5 C 2.469933 2.874932 2.437176 1.457977 0.000000 6 C 1.473617 2.525962 2.831660 2.438516 1.347265 7 C 1.343468 2.485965 3.779804 4.218550 3.675065 8 C 2.485392 1.343432 2.442111 3.675289 4.217154 9 H 3.498661 2.188035 1.090745 2.130073 3.441368 10 H 3.963254 3.471118 2.133552 1.088584 2.184516 11 H 3.471389 3.962353 3.392596 2.183407 1.088896 12 H 2.186851 3.497622 3.922058 3.442895 2.131408 13 H 2.137910 3.486917 4.663684 4.879004 4.045377 14 H 3.485748 2.136730 2.701980 4.043606 4.875978 15 S 3.352557 3.626261 3.826027 3.761480 3.465212 16 O 3.504144 4.112470 4.731301 4.801430 4.268971 17 O 3.795176 3.490160 3.355984 3.492301 3.754861 18 H 2.141004 2.770820 4.219038 4.919090 4.600575 19 H 2.770448 2.141131 3.452701 4.600834 4.917800 6 7 8 9 10 6 C 0.000000 7 C 2.441694 0.000000 8 C 3.778974 2.942175 0.000000 9 H 3.922317 4.657778 2.638389 0.000000 10 H 3.394277 5.304813 4.572819 2.492592 0.000000 11 H 2.134500 4.573296 5.303684 4.304995 2.458431 12 H 1.090497 2.636227 4.655909 5.012649 4.307366 13 H 2.703232 1.080378 4.022030 5.613717 5.937588 14 H 4.661745 4.022216 1.080220 2.437685 4.763672 15 S 3.249951 3.972449 4.368154 4.522600 4.422445 16 O 3.618500 3.625602 4.668743 5.493162 5.604099 17 O 3.878479 4.630291 4.068903 3.749387 3.976847 18 H 3.452421 1.080576 2.700618 4.922992 6.002022 19 H 4.218242 2.700893 1.080281 3.718647 5.560291 11 12 13 14 15 11 H 0.000000 12 H 2.495477 0.000000 13 H 4.766376 2.437045 0.000000 14 H 5.934524 5.610970 5.102142 0.000000 15 S 3.991903 3.644249 4.327544 4.981235 0.000000 16 O 4.821996 3.710734 3.752899 5.429747 1.407143 17 O 4.360073 4.560025 5.233770 4.392001 1.406764 18 H 5.560760 3.716769 1.800698 3.723437 4.555700 19 H 6.001160 4.920952 3.722850 1.800958 4.745635 16 17 18 19 16 O 0.000000 17 O 2.627539 0.000000 18 H 4.105352 5.062821 0.000000 19 H 4.729135 4.647523 2.084289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2033920 0.8120800 0.7390146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7785218410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553346266E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195654 -0.000037396 0.000152156 2 6 -0.000145041 -0.000036258 0.000114955 3 6 -0.000149560 -0.000039501 0.000129292 4 6 -0.000232764 -0.000041548 0.000191235 5 6 -0.000319483 -0.000056940 0.000255544 6 6 -0.000314810 -0.000048359 0.000242879 7 6 -0.000135548 -0.000029202 0.000088897 8 6 -0.000100551 -0.000037569 0.000082391 9 1 -0.000007316 -0.000002485 0.000008311 10 1 -0.000020351 -0.000003279 0.000016886 11 1 -0.000034401 -0.000004486 0.000024926 12 1 -0.000033179 -0.000005125 0.000023817 13 1 -0.000015128 -0.000002438 0.000009136 14 1 -0.000005220 -0.000002831 0.000005389 15 16 0.000882151 0.000156675 -0.000741700 16 8 0.000249437 0.000035343 -0.000101551 17 8 0.000586772 0.000162426 -0.000512390 18 1 -0.000000891 -0.000003814 0.000003380 19 1 -0.000008464 -0.000003213 0.000006448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882151 RMS 0.000216542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004034862 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98322 # 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 -1.048062 0.725933 0.864008 2 6 0 -1.706994 -0.087083 -0.192450 3 6 0 -1.481620 -1.543079 -0.158578 4 6 0 -0.682979 -2.124827 0.756759 5 6 0 -0.005790 -1.322501 1.768399 6 6 0 -0.175153 0.013272 1.813551 7 6 0 -1.223026 2.053269 0.975681 8 6 0 -2.469961 0.454717 -1.156379 9 1 0 -1.988672 -2.129064 -0.926198 10 1 0 -0.513410 -3.199998 0.773723 11 1 0 0.630603 -1.847974 2.478709 12 1 0 0.318303 0.626189 2.568518 13 1 0 -0.741688 2.655179 1.732788 14 1 0 -2.947537 -0.126281 -1.931763 15 16 0 1.885022 0.222846 -0.729426 16 8 0 2.027875 1.616462 -0.598461 17 8 0 1.416434 -0.696597 -1.685294 18 1 0 -1.851661 2.632980 0.315081 19 1 0 -2.666027 1.513557 -1.242506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487041 0.000000 3 C 2.526276 1.473725 0.000000 4 C 2.876043 2.470223 1.346885 0.000000 5 C 2.469886 2.874940 2.437205 1.457987 0.000000 6 C 1.473597 2.525994 2.831673 2.438475 1.347223 7 C 1.343467 2.485933 3.779833 4.218538 3.675036 8 C 2.485421 1.343438 2.442051 3.675248 4.217223 9 H 3.498656 2.188016 1.090743 2.130069 3.441397 10 H 3.963198 3.471076 2.133540 1.088593 2.184503 11 H 3.471336 3.962346 3.392599 2.183405 1.088879 12 H 2.186837 3.497646 3.922053 3.442837 2.131342 13 H 2.137903 3.486883 4.663703 4.878989 4.045337 14 H 3.485773 2.136749 2.701928 4.043583 4.876066 15 S 3.375665 3.645130 3.844299 3.783509 3.493193 16 O 3.520405 4.125064 4.742652 4.814830 4.286645 17 O 3.820507 3.515095 3.383209 3.522924 3.787145 18 H 2.141008 2.770786 4.219093 4.919108 4.600565 19 H 2.770480 2.141124 3.452643 4.600802 4.917889 6 7 8 9 10 6 C 0.000000 7 C 2.441650 0.000000 8 C 3.779087 2.942091 0.000000 9 H 3.922330 4.657818 2.638285 0.000000 10 H 3.394224 5.304824 4.572781 2.492594 0.000000 11 H 2.134458 4.573262 5.303748 4.304997 2.458396 12 H 1.090478 2.636168 4.656037 5.012643 4.307289 13 H 2.703175 1.080367 4.021971 5.613747 5.937593 14 H 4.661863 4.022140 1.080212 2.437565 4.763650 15 S 3.279478 3.989712 4.382000 4.536045 4.441598 16 O 3.638867 3.638280 4.678830 5.501729 5.615987 17 O 3.908833 4.648580 4.087706 3.771331 4.004757 18 H 3.452385 1.080573 2.700429 4.923069 6.002074 19 H 4.218387 2.700721 1.080279 3.718541 5.560264 11 12 13 14 15 11 H 0.000000 12 H 2.495411 0.000000 13 H 4.766336 2.436970 0.000000 14 H 5.934608 5.611101 5.102081 0.000000 15 S 4.019203 3.673381 4.344922 4.992107 0.000000 16 O 4.839799 3.732698 3.766183 5.437791 1.407026 17 O 4.391140 4.588090 5.251207 4.407976 1.406639 18 H 5.560743 3.716710 1.800674 3.723274 4.567552 19 H 6.001258 4.921133 3.722735 1.800942 4.758280 16 17 18 19 16 O 0.000000 17 O 2.627795 0.000000 18 H 4.113231 5.076221 0.000000 19 H 4.738997 4.663403 2.083836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017036 0.8040441 0.7330791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3367941305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664565928E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184100 -0.000033627 0.000146575 2 6 -0.000129857 -0.000032357 0.000106917 3 6 -0.000121319 -0.000034417 0.000112207 4 6 -0.000206630 -0.000034638 0.000174192 5 6 -0.000305418 -0.000052917 0.000245958 6 6 -0.000306204 -0.000044076 0.000237256 7 6 -0.000125868 -0.000026081 0.000083793 8 6 -0.000094652 -0.000034379 0.000079737 9 1 -0.000003681 -0.000001543 0.000006820 10 1 -0.000017350 -0.000002689 0.000015010 11 1 -0.000033896 -0.000003990 0.000023776 12 1 -0.000033615 -0.000005202 0.000023200 13 1 -0.000014700 -0.000002234 0.000008675 14 1 -0.000004394 -0.000002430 0.000005137 15 16 0.000813835 0.000138487 -0.000695848 16 8 0.000237119 0.000027049 -0.000102958 17 8 0.000539020 0.000152128 -0.000480679 18 1 0.000000601 -0.000004037 0.000003405 19 1 -0.000008889 -0.000003046 0.000006826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813835 RMS 0.000201735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004664661 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28833 # 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 -1.055181 0.724579 0.869558 2 6 0 -1.711839 -0.088317 -0.188398 3 6 0 -1.486052 -1.544228 -0.154607 4 6 0 -0.690609 -2.126230 0.763326 5 6 0 -0.017511 -1.324333 1.778043 6 6 0 -0.187016 0.011389 1.823018 7 6 0 -1.227785 2.052414 0.978943 8 6 0 -2.473614 0.453430 -1.153309 9 1 0 -1.990380 -2.129968 -0.924205 10 1 0 -0.520981 -3.201398 0.780472 11 1 0 0.615826 -1.850121 2.490822 12 1 0 0.303528 0.623990 2.580113 13 1 0 -0.748170 2.654228 1.737203 14 1 0 -2.949635 -0.127497 -1.929691 15 16 0 1.896593 0.224541 -0.739404 16 8 0 2.034828 1.617836 -0.601413 17 8 0 1.431699 -0.692443 -1.699267 18 1 0 -1.852623 2.632647 0.315211 19 1 0 -2.670286 1.512176 -1.239201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487034 0.000000 3 C 2.526271 1.473703 0.000000 4 C 2.875989 2.470179 1.346869 0.000000 5 C 2.469847 2.874956 2.437232 1.457996 0.000000 6 C 1.473579 2.526029 2.831685 2.438436 1.347185 7 C 1.343467 2.485904 3.779877 4.218544 3.675016 8 C 2.485450 1.343445 2.441992 3.675221 4.217310 9 H 3.498660 2.187999 1.090743 2.130066 3.441425 10 H 3.963155 3.471041 2.133529 1.088601 2.184491 11 H 3.471288 3.962348 3.392603 2.183403 1.088863 12 H 2.186826 3.497676 3.922047 3.442780 2.131277 13 H 2.137898 3.486853 4.663737 4.878989 4.045303 14 H 3.485797 2.136767 2.701874 4.043572 4.876172 15 S 3.398788 3.663641 3.861711 3.804988 3.521412 16 O 3.536922 4.137517 4.753406 4.827893 4.304679 17 O 3.845957 3.539707 3.409513 3.553070 3.819841 18 H 2.141014 2.770756 4.219169 4.919147 4.600566 19 H 2.770513 2.141118 3.452588 4.600787 4.918004 6 7 8 9 10 6 C 0.000000 7 C 2.441607 0.000000 8 C 3.779213 2.941995 0.000000 9 H 3.922342 4.657880 2.638172 0.000000 10 H 3.394177 5.304856 4.572751 2.492593 0.000000 11 H 2.134418 4.573233 5.303836 4.305001 2.458368 12 H 1.090461 2.636107 4.656184 5.012639 4.307216 13 H 2.703119 1.080356 4.021905 5.613797 5.937617 14 H 4.661993 4.022056 1.080205 2.437429 4.763634 15 S 3.309511 4.006940 4.395727 4.548232 4.460015 16 O 3.659935 3.651167 4.688974 5.509313 5.627324 17 O 3.939811 4.666894 4.106405 3.791810 4.031987 18 H 3.452350 1.080571 2.700216 4.923174 6.002152 19 H 4.218552 2.700524 1.080278 3.718429 5.560250 11 12 13 14 15 11 H 0.000000 12 H 2.495341 0.000000 13 H 4.766297 2.436890 0.000000 14 H 5.934718 5.611251 5.102014 0.000000 15 S 4.047091 3.703594 4.362537 5.002663 0.000000 16 O 4.858210 3.755959 3.779988 5.445675 1.406919 17 O 4.422976 4.617235 5.268906 4.423612 1.406529 18 H 5.560732 3.716648 1.800651 3.723093 4.579062 19 H 6.001387 4.921342 3.722606 1.800928 4.771183 16 17 18 19 16 O 0.000000 17 O 2.628010 0.000000 18 H 4.120961 5.089315 0.000000 19 H 4.749320 4.679561 2.083321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000145 0.7961447 0.7272318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9001797838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123702996190E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172800 -0.000030180 0.000141007 2 6 -0.000115892 -0.000028927 0.000099480 3 6 -0.000096174 -0.000029916 0.000097277 4 6 -0.000182902 -0.000028197 0.000158886 5 6 -0.000291803 -0.000049352 0.000236015 6 6 -0.000297109 -0.000040044 0.000230819 7 6 -0.000116413 -0.000023301 0.000078751 8 6 -0.000088923 -0.000031451 0.000077012 9 1 -0.000000373 -0.000000543 0.000005786 10 1 -0.000014646 -0.000002071 0.000013391 11 1 -0.000033410 -0.000003517 0.000022471 12 1 -0.000033953 -0.000005362 0.000022278 13 1 -0.000014249 -0.000002063 0.000008157 14 1 -0.000003637 -0.000002034 0.000004937 15 16 0.000746288 0.000121343 -0.000651665 16 8 0.000225939 0.000020018 -0.000103436 17 8 0.000497180 0.000142938 -0.000451811 18 1 0.000002045 -0.000004332 0.000003540 19 1 -0.000009168 -0.000003008 0.000007106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746288 RMS 0.000187783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005558558 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59343 # 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 -1.062345 0.723270 0.875232 2 6 0 -1.716473 -0.089489 -0.184387 3 6 0 -1.489820 -1.545254 -0.150981 4 6 0 -0.697818 -2.127527 0.769731 5 6 0 -0.029454 -1.326124 1.787973 6 6 0 -0.199293 0.009522 1.832880 7 6 0 -1.232476 2.051620 0.982229 8 6 0 -2.477273 0.452164 -1.150129 9 1 0 -1.990905 -2.130694 -0.922924 10 1 0 -0.527836 -3.202647 0.786856 11 1 0 0.600537 -1.852250 2.503441 12 1 0 0.287886 0.621755 2.592421 13 1 0 -0.754783 2.653324 1.741772 14 1 0 -2.951553 -0.128679 -1.927630 15 16 0 1.907915 0.226125 -0.749377 16 8 0 2.041919 1.619043 -0.604576 17 8 0 1.446779 -0.688288 -1.713357 18 1 0 -1.853212 2.632406 0.315142 19 1 0 -2.674944 1.510764 -1.235525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487028 0.000000 3 C 2.526272 1.473683 0.000000 4 C 2.875944 2.470142 1.346855 0.000000 5 C 2.469814 2.874979 2.437258 1.458003 0.000000 6 C 1.473562 2.526065 2.831695 2.438400 1.347150 7 C 1.343468 2.485878 3.779933 4.218564 3.675002 8 C 2.485479 1.343451 2.441934 3.675205 4.217413 9 H 3.498672 2.187984 1.090745 2.130063 3.441452 10 H 3.963122 3.471012 2.133519 1.088610 2.184481 11 H 3.471246 3.962358 3.392609 2.183404 1.088849 12 H 2.186817 3.497711 3.922042 3.442725 2.131214 13 H 2.137895 3.486826 4.663781 4.879000 4.045274 14 H 3.485822 2.136786 2.701820 4.043572 4.876294 15 S 3.421835 3.681714 3.878203 3.825861 3.549792 16 O 3.553688 4.149838 4.763581 4.840627 4.323065 17 O 3.871563 3.564054 3.434971 3.582797 3.852975 18 H 2.141021 2.770729 4.219262 4.919202 4.600575 19 H 2.770544 2.141113 3.452535 4.600787 4.918139 6 7 8 9 10 6 C 0.000000 7 C 2.441565 0.000000 8 C 3.779348 2.941892 0.000000 9 H 3.922354 4.657958 2.638055 0.000000 10 H 3.394133 5.304904 4.572730 2.492590 0.000000 11 H 2.134379 4.573207 5.303943 4.305007 2.458346 12 H 1.090446 2.636045 4.656344 5.012636 4.307147 13 H 2.703064 1.080345 4.021836 5.613861 5.937657 14 H 4.662132 4.021966 1.080198 2.437282 4.763624 15 S 3.339954 4.024047 4.409259 4.559113 4.477652 16 O 3.681681 3.664252 4.699185 5.515936 5.638122 17 O 3.971434 4.685264 4.125051 3.810905 4.058592 18 H 3.452318 1.080570 2.699986 4.923301 6.002248 19 H 4.218730 2.700310 1.080278 3.718312 5.560246 11 12 13 14 15 11 H 0.000000 12 H 2.495269 0.000000 13 H 4.766259 2.436808 0.000000 14 H 5.934849 5.611414 5.101946 0.000000 15 S 4.075501 3.734787 4.380306 5.012843 0.000000 16 O 4.877215 3.780477 3.794289 5.453418 1.406821 17 O 4.455595 4.647469 5.286886 4.438964 1.406433 18 H 5.560726 3.716587 1.800627 3.722898 4.590149 19 H 6.001542 4.921572 3.722467 1.800915 4.784269 16 17 18 19 16 O 0.000000 17 O 2.628187 0.000000 18 H 4.128538 5.102133 0.000000 19 H 4.760107 4.696036 2.082761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983312 0.7883884 0.7214774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4688868591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673577195E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.87D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161717 -0.000027019 0.000135407 2 6 -0.000103070 -0.000025928 0.000092561 3 6 -0.000073894 -0.000025931 0.000084291 4 6 -0.000161350 -0.000022189 0.000145115 5 6 -0.000278504 -0.000046207 0.000225638 6 6 -0.000287466 -0.000036255 0.000223548 7 6 -0.000107184 -0.000020847 0.000073757 8 6 -0.000083344 -0.000028774 0.000074203 9 1 0.000002613 0.000000509 0.000005169 10 1 -0.000012221 -0.000001428 0.000012000 11 1 -0.000032921 -0.000003063 0.000021018 12 1 -0.000034185 -0.000005599 0.000021071 13 1 -0.000013770 -0.000001918 0.000007578 14 1 -0.000002948 -0.000001646 0.000004777 15 16 0.000679660 0.000105106 -0.000608946 16 8 0.000215768 0.000014162 -0.000103121 17 8 0.000460417 0.000134809 -0.000425147 18 1 0.000003433 -0.000004691 0.000003781 19 1 -0.000009316 -0.000003091 0.000007298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679660 RMS 0.000174576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006755506 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89853 # 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 -1.069539 0.722008 0.881018 2 6 0 -1.720893 -0.090601 -0.180416 3 6 0 -1.492934 -1.546160 -0.147683 4 6 0 -0.704607 -2.128717 0.775980 5 6 0 -0.041604 -1.327877 1.798170 6 6 0 -0.211960 0.007671 1.843111 7 6 0 -1.237079 2.050886 0.985531 8 6 0 -2.480931 0.450915 -1.146844 9 1 0 -1.990276 -2.131245 -0.922315 10 1 0 -0.533988 -3.203748 0.792892 11 1 0 0.584756 -1.854360 2.516537 12 1 0 0.271407 0.619485 2.605400 13 1 0 -0.761494 2.652468 1.746477 14 1 0 -2.953292 -0.129830 -1.925577 15 16 0 1.918921 0.227599 -0.759318 16 8 0 2.049169 1.620086 -0.607943 17 8 0 1.461733 -0.684127 -1.727594 18 1 0 -1.853410 2.632253 0.314875 19 1 0 -2.679979 1.509316 -1.231496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487023 0.000000 3 C 2.526277 1.473665 0.000000 4 C 2.875908 2.470112 1.346843 0.000000 5 C 2.469787 2.875007 2.437283 1.458009 0.000000 6 C 1.473547 2.526103 2.831704 2.438365 1.347119 7 C 1.343469 2.485855 3.779997 4.218593 3.674994 8 C 2.485507 1.343458 2.441878 3.675198 4.217525 9 H 3.498689 2.187970 1.090747 2.130061 3.441477 10 H 3.963098 3.470989 2.133509 1.088618 2.184473 11 H 3.471208 3.962375 3.392617 2.183406 1.088836 12 H 2.186810 3.497749 3.922038 3.442672 2.131153 13 H 2.137892 3.486802 4.663831 4.879019 4.045251 14 H 3.485847 2.136804 2.701766 4.043581 4.876426 15 S 3.444711 3.699274 3.893722 3.846072 3.578255 16 O 3.570699 4.162043 4.773201 4.853046 4.341796 17 O 3.897360 3.588195 3.459664 3.612167 3.886572 18 H 2.141029 2.770705 4.219365 4.919269 4.600590 19 H 2.770575 2.141109 3.452486 4.600798 4.918289 6 7 8 9 10 6 C 0.000000 7 C 2.441524 0.000000 8 C 3.779487 2.941785 0.000000 9 H 3.922366 4.658047 2.637936 0.000000 10 H 3.394094 5.304963 4.572715 2.492584 0.000000 11 H 2.134343 4.573184 5.304063 4.305015 2.458330 12 H 1.090433 2.635985 4.656513 5.012634 4.307082 13 H 2.703012 1.080334 4.021766 5.613935 5.937706 14 H 4.662276 4.021872 1.080192 2.437128 4.763620 15 S 3.370706 4.040942 4.422526 4.568647 4.494471 16 O 3.704086 3.677523 4.709478 5.521633 5.648400 17 O 4.003719 4.703714 4.143693 3.828706 4.084635 18 H 3.452288 1.080569 2.699748 4.923443 6.002357 19 H 4.218917 2.700086 1.080278 3.718195 5.560252 11 12 13 14 15 11 H 0.000000 12 H 2.495194 0.000000 13 H 4.766223 2.436730 0.000000 14 H 5.934995 5.611587 5.101876 0.000000 15 S 4.104361 3.766856 4.398138 5.022586 0.000000 16 O 4.896801 3.806208 3.809059 5.461042 1.406733 17 O 4.489006 4.678794 5.305164 4.454087 1.406351 18 H 5.560725 3.716529 1.800603 3.722697 4.600731 19 H 6.001713 4.921814 3.722325 1.800903 4.797461 16 17 18 19 16 O 0.000000 17 O 2.628326 0.000000 18 H 4.135964 5.114707 0.000000 19 H 4.771366 4.712864 2.082178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966615 0.7807805 0.7158197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0430902116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580489689E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150846 -0.000024128 0.000129768 2 6 -0.000091303 -0.000023319 0.000086089 3 6 -0.000054257 -0.000022406 0.000073054 4 6 -0.000141796 -0.000016591 0.000132706 5 6 -0.000265426 -0.000043436 0.000214816 6 6 -0.000277292 -0.000032687 0.000215487 7 6 -0.000098183 -0.000018702 0.000068804 8 6 -0.000077925 -0.000026337 0.000071316 9 1 0.000005291 0.000001601 0.000004907 10 1 -0.000010049 -0.000000765 0.000010814 11 1 -0.000032415 -0.000002633 0.000019426 12 1 -0.000034302 -0.000005902 0.000019601 13 1 -0.000013263 -0.000001797 0.000006954 14 1 -0.000002322 -0.000001268 0.000004651 15 16 0.000614213 0.000089691 -0.000567634 16 8 0.000206477 0.000009392 -0.000102136 17 8 0.000427978 0.000127676 -0.000400141 18 1 0.000004759 -0.000005107 0.000004112 19 1 -0.000009341 -0.000003283 0.000007406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614213 RMS 0.000162044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008291338 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20364 # 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 -1.076748 0.720792 0.886906 2 6 0 -1.725097 -0.091655 -0.176485 3 6 0 -1.495406 -1.546947 -0.144695 4 6 0 -0.710981 -2.129803 0.782081 5 6 0 -0.053948 -1.329590 1.808615 6 6 0 -0.224997 0.005835 1.853684 7 6 0 -1.241572 2.050212 0.988838 8 6 0 -2.484581 0.449679 -1.143459 9 1 0 -1.988523 -2.131623 -0.922336 10 1 0 -0.539451 -3.204704 0.798602 11 1 0 0.568502 -1.856455 2.530076 12 1 0 0.254124 0.617181 2.619005 13 1 0 -0.768272 2.651659 1.751299 14 1 0 -2.954856 -0.130956 -1.923528 15 16 0 1.929544 0.228967 -0.769198 16 8 0 2.056599 1.620967 -0.611510 17 8 0 1.476616 -0.679955 -1.742002 18 1 0 -1.853202 2.632184 0.314415 19 1 0 -2.685373 1.507830 -1.227130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487019 0.000000 3 C 2.526285 1.473649 0.000000 4 C 2.875877 2.470086 1.346833 0.000000 5 C 2.469764 2.875038 2.437307 1.458014 0.000000 6 C 1.473534 2.526141 2.831712 2.438332 1.347089 7 C 1.343471 2.485833 3.780063 4.218625 3.674989 8 C 2.485533 1.343465 2.441825 3.675199 4.217643 9 H 3.498709 2.187958 1.090750 2.130060 3.441502 10 H 3.963080 3.470969 2.133499 1.088626 2.184466 11 H 3.471175 3.962397 3.392627 2.183411 1.088824 12 H 2.186807 3.497789 3.922034 3.442621 2.131093 13 H 2.137891 3.486780 4.663883 4.879041 4.045230 14 H 3.485872 2.136823 2.701716 4.043598 4.876564 15 S 3.467328 3.716249 3.908217 3.865571 3.606724 16 O 3.587956 4.174152 4.782295 4.865170 4.360871 17 O 3.923380 3.612188 3.483673 3.641241 3.920654 18 H 2.141039 2.770685 4.219471 4.919340 4.600610 19 H 2.770605 2.141107 3.452441 4.600818 4.918445 6 7 8 9 10 6 C 0.000000 7 C 2.441487 0.000000 8 C 3.779627 2.941677 0.000000 9 H 3.922377 4.658140 2.637819 0.000000 10 H 3.394060 5.305026 4.572707 2.492578 0.000000 11 H 2.134309 4.573164 5.304190 4.305026 2.458320 12 H 1.090421 2.635931 4.656683 5.012633 4.307021 13 H 2.702964 1.080323 4.021697 5.614011 5.937759 14 H 4.662421 4.021779 1.080187 2.436976 4.763622 15 S 3.401668 4.057537 4.435457 4.576799 4.510435 16 O 3.727132 3.690976 4.719873 5.526442 5.658179 17 O 4.036675 4.722270 4.162379 3.845306 4.110176 18 H 3.452262 1.080569 2.699512 4.923589 6.002470 19 H 4.219106 2.699862 1.080278 3.718080 5.560265 11 12 13 14 15 11 H 0.000000 12 H 2.495119 0.000000 13 H 4.766188 2.436659 0.000000 14 H 5.935148 5.611762 5.101808 0.000000 15 S 4.133597 3.799692 4.415943 5.031837 0.000000 16 O 4.916956 3.833110 3.824276 5.468575 1.406654 17 O 4.523215 4.711202 5.323750 4.469037 1.406282 18 H 5.560728 3.716477 1.800580 3.722496 4.610731 19 H 6.001893 4.922058 3.722185 1.800891 4.810682 16 17 18 19 16 O 0.000000 17 O 2.628428 0.000000 18 H 4.143241 5.127065 0.000000 19 H 4.783105 4.730079 2.081596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950140 0.7733254 0.7102617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6229495442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000531 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427367879E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.97D-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 -0.000140199 -0.000021476 0.000124096 2 6 -0.000080527 -0.000021063 0.000080013 3 6 -0.000037051 -0.000019293 0.000063377 4 6 -0.000124060 -0.000011377 0.000121492 5 6 -0.000252533 -0.000041015 0.000203578 6 6 -0.000266662 -0.000029344 0.000206736 7 6 -0.000089413 -0.000016853 0.000063894 8 6 -0.000072655 -0.000024121 0.000068344 9 1 0.000007684 0.000002719 0.000004975 10 1 -0.000008108 -0.000000084 0.000009805 11 1 -0.000031883 -0.000002218 0.000017709 12 1 -0.000034310 -0.000006262 0.000017899 13 1 -0.000012735 -0.000001698 0.000006291 14 1 -0.000001760 -0.000000900 0.000004556 15 16 0.000550312 0.000075051 -0.000527831 16 8 0.000197935 0.000005592 -0.000100583 17 8 0.000399197 0.000121489 -0.000376316 18 1 0.000006020 -0.000005573 0.000004524 19 1 -0.000009255 -0.000003572 0.000007442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550312 RMS 0.000150154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010197093 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50874 # 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 -1.083956 0.719620 0.892883 2 6 0 -1.729082 -0.092654 -0.172593 3 6 0 -1.497251 -1.547618 -0.141998 4 6 0 -0.716946 -2.130787 0.788040 5 6 0 -0.066470 -1.331267 1.819287 6 6 0 -0.238382 0.004013 1.864571 7 6 0 -1.245934 2.049594 0.992141 8 6 0 -2.488215 0.448452 -1.139978 9 1 0 -1.985680 -2.131831 -0.922945 10 1 0 -0.544237 -3.205516 0.804005 11 1 0 0.551799 -1.858537 2.544024 12 1 0 0.236071 0.614843 2.633192 13 1 0 -0.775086 2.650896 1.756219 14 1 0 -2.956248 -0.132063 -1.921479 15 16 0 1.939723 0.230228 -0.778989 16 8 0 2.064233 1.621691 -0.615270 17 8 0 1.491479 -0.675765 -1.756601 18 1 0 -1.852571 2.632196 0.313763 19 1 0 -2.691105 1.506298 -1.222447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 C 2.526294 1.473636 0.000000 4 C 2.875850 2.470065 1.346823 0.000000 5 C 2.469745 2.875070 2.437331 1.458020 0.000000 6 C 1.473521 2.526177 2.831719 2.438302 1.347063 7 C 1.343473 2.485813 3.780128 4.218658 3.674987 8 C 2.485559 1.343471 2.441776 3.675204 4.217760 9 H 3.498730 2.187947 1.090755 2.130060 3.441527 10 H 3.963066 3.470952 2.133491 1.088635 2.184461 11 H 3.471146 3.962420 3.392638 2.183418 1.088813 12 H 2.186806 3.497829 3.922030 3.442573 2.131037 13 H 2.137891 3.486760 4.663934 4.879062 4.045212 14 H 3.485897 2.136841 2.701670 4.043620 4.876704 15 S 3.489597 3.732572 3.921643 3.884309 3.635122 16 O 3.605461 4.186190 4.790896 4.877021 4.380288 17 O 3.949649 3.636085 3.507076 3.670072 3.955232 18 H 2.141050 2.770668 4.219575 4.919410 4.600630 19 H 2.770634 2.141105 3.452400 4.600843 4.918601 6 7 8 9 10 6 C 0.000000 7 C 2.441453 0.000000 8 C 3.779761 2.941573 0.000000 9 H 3.922388 4.658229 2.637709 0.000000 10 H 3.394028 5.305088 4.572702 2.492572 0.000000 11 H 2.134277 4.573147 5.304315 4.305039 2.458316 12 H 1.090411 2.635886 4.656848 5.012634 4.306965 13 H 2.702921 1.080314 4.021633 5.614084 5.937809 14 H 4.662562 4.021689 1.080183 2.436831 4.763630 15 S 3.432742 4.073745 4.447985 4.583539 4.525513 16 O 3.750804 3.704602 4.730391 5.530406 5.667485 17 O 4.070307 4.740949 4.181155 3.860796 4.135273 18 H 3.452239 1.080570 2.699286 4.923730 6.002579 19 H 4.219288 2.699647 1.080280 3.717971 5.560283 11 12 13 14 15 11 H 0.000000 12 H 2.495044 0.000000 13 H 4.766157 2.436603 0.000000 14 H 5.935303 5.611933 5.101744 0.000000 15 S 4.163134 3.833188 4.433633 5.040542 0.000000 16 O 4.937670 3.861143 3.839916 5.476045 1.406583 17 O 4.558215 4.744681 5.342649 4.483868 1.406226 18 H 5.560732 3.716435 1.800557 3.722302 4.620070 19 H 6.002070 4.922296 3.722054 1.800881 4.823855 16 17 18 19 16 O 0.000000 17 O 2.628496 0.000000 18 H 4.150371 5.139230 0.000000 19 H 4.795334 4.747708 2.081039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1933977 0.7660268 0.7048060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2086309815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217486079E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.12D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-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 -0.000129808 -0.000019042 0.000118427 2 6 -0.000070670 -0.000019128 0.000074286 3 6 -0.000022061 -0.000016546 0.000055074 4 6 -0.000107988 -0.000006526 0.000111353 5 6 -0.000239846 -0.000038916 0.000192006 6 6 -0.000255665 -0.000026210 0.000197405 7 6 -0.000080901 -0.000015290 0.000059038 8 6 -0.000067550 -0.000022110 0.000065321 9 1 0.000009799 0.000003854 0.000005319 10 1 -0.000006378 0.000000608 0.000008955 11 1 -0.000031328 -0.000001827 0.000015890 12 1 -0.000034218 -0.000006674 0.000015996 13 1 -0.000012183 -0.000001618 0.000005596 14 1 -0.000001253 -0.000000547 0.000004481 15 16 0.000488413 0.000061187 -0.000489747 16 8 0.000190007 0.000002616 -0.000098555 17 8 0.000373482 0.000116200 -0.000353267 18 1 0.000007221 -0.000006087 0.000005006 19 1 -0.000009074 -0.000003945 0.000007414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489747 RMS 0.000138900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012509784 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81384 # 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 -1.091149 0.718491 0.898938 2 6 0 -1.732848 -0.093601 -0.168741 3 6 0 -1.498482 -1.548176 -0.139574 4 6 0 -0.722505 -2.131671 0.793863 5 6 0 -0.079157 -1.332911 1.830165 6 6 0 -0.252095 0.002203 1.875746 7 6 0 -1.250140 2.049031 0.995430 8 6 0 -2.491829 0.447229 -1.136407 9 1 0 -1.981779 -2.131871 -0.924100 10 1 0 -0.548361 -3.206187 0.809119 11 1 0 0.534666 -1.860610 2.558346 12 1 0 0.217276 0.612469 2.647915 13 1 0 -0.781901 2.650179 1.761218 14 1 0 -2.957472 -0.133155 -1.919427 15 16 0 1.949397 0.231388 -0.788666 16 8 0 2.072093 1.622264 -0.619220 17 8 0 1.506369 -0.671553 -1.771403 18 1 0 -1.851498 2.632283 0.312922 19 1 0 -2.697156 1.504716 -1.217463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487014 0.000000 3 C 2.526303 1.473623 0.000000 4 C 2.875824 2.470046 1.346815 0.000000 5 C 2.469729 2.875101 2.437354 1.458025 0.000000 6 C 1.473510 2.526210 2.831726 2.438273 1.347039 7 C 1.343475 2.485794 3.780186 4.218684 3.674984 8 C 2.485583 1.343476 2.441732 3.675211 4.217871 9 H 3.498750 2.187939 1.090760 2.130063 3.441552 10 H 3.963053 3.470938 2.133483 1.088644 2.184457 11 H 3.471120 3.962442 3.392651 2.183427 1.088804 12 H 2.186809 3.497866 3.922028 3.442528 2.130983 13 H 2.137891 3.486742 4.663977 4.879077 4.045196 14 H 3.485921 2.136860 2.701631 4.043647 4.876838 15 S 3.511438 3.748180 3.933960 3.902244 3.663378 16 O 3.623218 4.198178 4.799037 4.888620 4.400047 17 O 3.976184 3.659929 3.529938 3.698704 3.990310 18 H 2.141062 2.770654 4.219670 4.919470 4.600650 19 H 2.770662 2.141104 3.452363 4.600868 4.918748 6 7 8 9 10 6 C 0.000000 7 C 2.441425 0.000000 8 C 3.779884 2.941478 0.000000 9 H 3.922399 4.658308 2.637609 0.000000 10 H 3.394000 5.305141 4.572701 2.492567 0.000000 11 H 2.134247 4.573132 5.304432 4.305056 2.458317 12 H 1.090402 2.635854 4.657000 5.012637 4.306914 13 H 2.702885 1.080304 4.021576 5.614147 5.937850 14 H 4.662695 4.021605 1.080180 2.436702 4.763644 15 S 3.463840 4.089482 4.460045 4.588843 4.539674 16 O 3.775090 3.718394 4.741052 5.533567 5.676343 17 O 4.104612 4.759757 4.200057 3.875259 4.159974 18 H 3.452222 1.080571 2.699081 4.923856 6.002676 19 H 4.219457 2.699451 1.080281 3.717874 5.560303 11 12 13 14 15 11 H 0.000000 12 H 2.494971 0.000000 13 H 4.766129 2.436565 0.000000 14 H 5.935451 5.612093 5.101686 0.000000 15 S 4.192900 3.867241 4.451118 5.048650 0.000000 16 O 4.958933 3.890270 3.855953 5.483480 1.406521 17 O 4.593995 4.779209 5.361855 4.498628 1.406182 18 H 5.560738 3.716405 1.800533 3.722124 4.628671 19 H 6.002236 4.922516 3.721939 1.800871 4.836909 16 17 18 19 16 O 0.000000 17 O 2.628529 0.000000 18 H 4.157354 5.151215 0.000000 19 H 4.808061 4.765776 2.080535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918221 0.7588883 0.6994549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8003293931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127953906829E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.59D-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 -0.000119709 -0.000016805 0.000112795 2 6 -0.000061684 -0.000017480 0.000068896 3 6 -0.000009081 -0.000014128 0.000047986 4 6 -0.000093453 -0.000002020 0.000102188 5 6 -0.000227395 -0.000037114 0.000180189 6 6 -0.000244451 -0.000023289 0.000187645 7 6 -0.000072664 -0.000014000 0.000054254 8 6 -0.000062618 -0.000020287 0.000062257 9 1 0.000011659 0.000004996 0.000005896 10 1 -0.000004843 0.000001307 0.000008246 11 1 -0.000030749 -0.000001456 0.000013989 12 1 -0.000034040 -0.000007130 0.000013926 13 1 -0.000011618 -0.000001554 0.000004882 14 1 -0.000000799 -0.000000208 0.000004424 15 16 0.000429000 0.000048149 -0.000453654 16 8 0.000182570 0.000000299 -0.000096132 17 8 0.000350321 0.000111753 -0.000330669 18 1 0.000008360 -0.000006644 0.000005555 19 1 -0.000008806 -0.000004388 0.000007328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453654 RMS 0.000128299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015269014 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11894 # 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 -1.098312 0.717403 0.905060 2 6 0 -1.736393 -0.094498 -0.164929 3 6 0 -1.499114 -1.548621 -0.137406 4 6 0 -0.727665 -2.132457 0.799555 5 6 0 -0.091996 -1.334524 1.841227 6 6 0 -0.266118 0.000401 1.887183 7 6 0 -1.254167 2.048519 0.998695 8 6 0 -2.495415 0.446006 -1.132752 9 1 0 -1.976853 -2.131743 -0.925761 10 1 0 -0.551835 -3.206720 0.813960 11 1 0 0.517125 -1.862680 2.573005 12 1 0 0.197769 0.610055 2.663130 13 1 0 -0.788683 2.649505 1.766275 14 1 0 -2.958530 -0.134239 -1.917369 15 16 0 1.958514 0.232450 -0.798209 16 8 0 2.080200 1.622691 -0.623355 17 8 0 1.521322 -0.667315 -1.786410 18 1 0 -1.849963 2.632443 0.311892 19 1 0 -2.703504 1.503077 -1.212199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487013 0.000000 3 C 2.526310 1.473612 0.000000 4 C 2.875797 2.470027 1.346808 0.000000 5 C 2.469713 2.875129 2.437377 1.458031 0.000000 6 C 1.473501 2.526238 2.831733 2.438246 1.347017 7 C 1.343477 2.485777 3.780231 4.218699 3.674981 8 C 2.485605 1.343481 2.441693 3.675216 4.217968 9 H 3.498767 2.187933 1.090765 2.130067 3.441579 10 H 3.963038 3.470925 2.133477 1.088653 2.184456 11 H 3.471095 3.962460 3.392665 2.183439 1.088796 12 H 2.186815 3.497899 3.922027 3.442486 2.130933 13 H 2.137892 3.486726 4.664009 4.879081 4.045180 14 H 3.485945 2.136877 2.701600 4.043675 4.876961 15 S 3.532774 3.763014 3.945132 3.919335 3.691425 16 O 3.641228 4.210140 4.806751 4.899991 4.420149 17 O 4.002991 3.683751 3.552315 3.727170 4.025880 18 H 2.141076 2.770643 4.219746 4.919515 4.600667 19 H 2.770688 2.141104 3.452332 4.600891 4.918878 6 7 8 9 10 6 C 0.000000 7 C 2.441402 0.000000 8 C 3.779992 2.941396 0.000000 9 H 3.922411 4.658368 2.637525 0.000000 10 H 3.393975 5.305180 4.572701 2.492565 0.000000 11 H 2.134219 4.573118 5.304532 4.305076 2.458324 12 H 1.090395 2.635838 4.657131 5.012641 4.306867 13 H 2.702859 1.080296 4.021530 5.614191 5.937876 14 H 4.662813 4.021531 1.080177 2.436595 4.763662 15 S 3.494877 4.104667 4.471578 4.592689 4.552893 16 O 3.799978 3.732342 4.751876 5.535965 5.684778 17 O 4.139574 4.778692 4.219114 3.888765 4.184314 18 H 3.452209 1.080572 2.698909 4.923956 6.002751 19 H 4.219604 2.699284 1.080283 3.717792 5.560322 11 12 13 14 15 11 H 0.000000 12 H 2.494901 0.000000 13 H 4.766106 2.436554 0.000000 14 H 5.935583 5.612234 5.101637 0.000000 15 S 4.222826 3.901753 4.468313 5.056115 0.000000 16 O 4.980737 3.920454 3.872359 5.490909 1.406468 17 O 4.630530 4.814755 5.381355 4.513357 1.406149 18 H 5.560743 3.716393 1.800510 3.721969 4.636462 19 H 6.002378 4.922708 3.721848 1.800862 4.849772 16 17 18 19 16 O 0.000000 17 O 2.628530 0.000000 18 H 4.164188 5.163025 0.000000 19 H 4.821294 4.784294 2.080109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1902969 0.7519131 0.6942106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3982788765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128639583235E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.40D-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 -0.000109954 -0.000014744 0.000107260 2 6 -0.000053512 -0.000016093 0.000063809 3 6 0.000002083 -0.000012001 0.000041962 4 6 -0.000080344 0.000002158 0.000093906 5 6 -0.000215258 -0.000035593 0.000168254 6 6 -0.000233148 -0.000020571 0.000177597 7 6 -0.000064741 -0.000012978 0.000049565 8 6 -0.000057869 -0.000018633 0.000059182 9 1 0.000013284 0.000006136 0.000006666 10 1 -0.000003483 0.000002008 0.000007658 11 1 -0.000030155 -0.000001109 0.000012029 12 1 -0.000033791 -0.000007628 0.000011714 13 1 -0.000011044 -0.000001504 0.000004158 14 1 -0.000000395 0.000000118 0.000004380 15 16 0.000372591 0.000036032 -0.000419833 16 8 0.000175498 -0.000001537 -0.000093389 17 8 0.000329257 0.000108075 -0.000308278 18 1 0.000009446 -0.000007245 0.000006161 19 1 -0.000008466 -0.000004892 0.000007199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419833 RMS 0.000118373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018518146 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42404 # 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 -1.105432 0.716352 0.911237 2 6 0 -1.739716 -0.095349 -0.161158 3 6 0 -1.499157 -1.548957 -0.135479 4 6 0 -0.732429 -2.133147 0.805119 5 6 0 -0.104974 -1.336110 1.852452 6 6 0 -0.280432 -0.001396 1.898856 7 6 0 -1.257991 2.048056 1.001923 8 6 0 -2.498967 0.444777 -1.129018 9 1 0 -1.970931 -2.131447 -0.927891 10 1 0 -0.554671 -3.207115 0.818545 11 1 0 0.499193 -1.864753 2.587965 12 1 0 0.177576 0.607597 2.678795 13 1 0 -0.795396 2.648872 1.771371 14 1 0 -2.959426 -0.135320 -1.915304 15 16 0 1.967027 0.233422 -0.807601 16 8 0 2.088572 1.622981 -0.627671 17 8 0 1.536362 -0.663049 -1.801614 18 1 0 -1.847941 2.632669 0.310672 19 1 0 -2.710131 1.501374 -1.206671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487012 0.000000 3 C 2.526313 1.473603 0.000000 4 C 2.875767 2.470008 1.346802 0.000000 5 C 2.469698 2.875152 2.437400 1.458037 0.000000 6 C 1.473493 2.526261 2.831741 2.438221 1.346997 7 C 1.343478 2.485759 3.780257 4.218697 3.674973 8 C 2.485625 1.343484 2.441662 3.675219 4.218047 9 H 3.498777 2.187929 1.090771 2.130074 3.441608 10 H 3.963020 3.470913 2.133472 1.088662 2.184456 11 H 3.471073 3.962472 3.392681 2.183454 1.088789 12 H 2.186825 3.497925 3.922028 3.442448 2.130886 13 H 2.137893 3.486711 4.664024 4.879069 4.045163 14 H 3.485968 2.136894 2.701579 4.043703 4.877067 15 S 3.553538 3.777025 3.955130 3.935552 3.719207 16 O 3.659491 4.222094 4.814068 4.911154 4.440594 17 O 4.030060 3.707569 3.574244 3.755483 4.061920 18 H 2.141090 2.770635 4.219798 4.919537 4.600677 19 H 2.770713 2.141103 3.452307 4.600907 4.918983 6 7 8 9 10 6 C 0.000000 7 C 2.441386 0.000000 8 C 3.780078 2.941332 0.000000 9 H 3.922423 4.658402 2.637461 0.000000 10 H 3.393952 5.305196 4.572701 2.492567 0.000000 11 H 2.134194 4.573106 5.304607 4.305100 2.458336 12 H 1.090390 2.635844 4.657235 5.012647 4.306825 13 H 2.702843 1.080289 4.021498 5.614209 5.937879 14 H 4.662913 4.021470 1.080176 2.436520 4.763686 15 S 3.525780 4.119225 4.482531 4.595061 4.565151 16 O 3.825457 3.746432 4.762880 5.537638 5.692812 17 O 4.175165 4.797741 4.238342 3.901371 4.208316 18 H 3.452204 1.080574 2.698781 4.924019 6.002796 19 H 4.219722 2.699159 1.080286 3.717730 5.560339 11 12 13 14 15 11 H 0.000000 12 H 2.494835 0.000000 13 H 4.766088 2.436575 0.000000 14 H 5.935690 5.612349 5.101600 0.000000 15 S 4.252851 3.936636 4.485139 5.062896 0.000000 16 O 5.003072 3.951662 3.889103 5.498355 1.406423 17 O 4.667785 4.851279 5.401123 4.528083 1.406127 18 H 5.560747 3.716402 1.800487 3.721845 4.643372 19 H 6.002486 4.922859 3.721787 1.800854 4.862383 16 17 18 19 16 O 0.000000 17 O 2.628500 0.000000 18 H 4.170862 5.174651 0.000000 19 H 4.835037 4.803269 2.079791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888319 0.7451047 0.6890753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0027612911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000493 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277416347E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100577 -0.000012842 0.000101867 2 6 -0.000046099 -0.000014942 0.000059018 3 6 0.000011618 -0.000010135 0.000036858 4 6 -0.000068558 0.000006027 0.000086445 5 6 -0.000203514 -0.000034336 0.000156314 6 6 -0.000221896 -0.000018053 0.000167395 7 6 -0.000057163 -0.000012212 0.000045003 8 6 -0.000053324 -0.000017129 0.000056123 9 1 0.000014695 0.000007272 0.000007600 10 1 -0.000002288 0.000002711 0.000007183 11 1 -0.000029559 -0.000000785 0.000010029 12 1 -0.000033490 -0.000008162 0.000009394 13 1 -0.000010469 -0.000001467 0.000003431 14 1 -0.000000035 0.000000428 0.000004346 15 16 0.000319686 0.000024972 -0.000388535 16 8 0.000168681 -0.000003088 -0.000090391 17 8 0.000309882 0.000105075 -0.000285935 18 1 0.000010478 -0.000007887 0.000006824 19 1 -0.000008068 -0.000005445 0.000007032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388535 RMS 0.000109146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022303656 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72914 # 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 -1.112496 0.715337 0.917457 2 6 0 -1.742816 -0.096155 -0.157430 3 6 0 -1.498626 -1.549184 -0.133780 4 6 0 -0.736802 -2.133744 0.810558 5 6 0 -0.118081 -1.337676 1.863818 6 6 0 -0.295024 -0.003194 1.910741 7 6 0 -1.261587 2.047637 1.005105 8 6 0 -2.502478 0.443538 -1.125211 9 1 0 -1.964042 -2.130983 -0.930456 10 1 0 -0.556880 -3.207375 0.822885 11 1 0 0.480886 -1.866836 2.603193 12 1 0 0.156720 0.605089 2.694870 13 1 0 -0.802005 2.648275 1.776486 14 1 0 -2.960163 -0.136402 -1.913231 15 16 0 1.974899 0.234311 -0.816831 16 8 0 2.097222 1.623142 -0.632161 17 8 0 1.551505 -0.658757 -1.816993 18 1 0 -1.845408 2.632958 0.309263 19 1 0 -2.717018 1.499600 -1.200895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487012 0.000000 3 C 2.526311 1.473595 0.000000 4 C 2.875732 2.469987 1.346797 0.000000 5 C 2.469681 2.875166 2.437424 1.458045 0.000000 6 C 1.473486 2.526277 2.831750 2.438198 1.346979 7 C 1.343478 2.485742 3.780260 4.218672 3.674961 8 C 2.485643 1.343486 2.441638 3.675214 4.218100 9 H 3.498778 2.187929 1.090777 2.130084 3.441638 10 H 3.962994 3.470900 2.133469 1.088672 2.184459 11 H 3.471051 3.962475 3.392697 2.183471 1.088783 12 H 2.186838 3.497942 3.922030 3.442414 2.130844 13 H 2.137893 3.486697 4.664018 4.879034 4.045144 14 H 3.485990 2.136911 2.701571 4.043728 4.877149 15 S 3.573675 3.790174 3.963936 3.950874 3.746677 16 O 3.678005 4.234058 4.821013 4.922126 4.461382 17 O 4.057370 3.731383 3.595742 3.783644 4.098393 18 H 2.141105 2.770629 4.219817 4.919527 4.600677 19 H 2.770735 2.141103 3.452289 4.600912 4.919052 6 7 8 9 10 6 C 0.000000 7 C 2.441378 0.000000 8 C 3.780136 2.941291 0.000000 9 H 3.922436 4.658401 2.637422 0.000000 10 H 3.393932 5.305183 4.572701 2.492575 0.000000 11 H 2.134172 4.573095 5.304648 4.305128 2.458353 12 H 1.090385 2.635876 4.657301 5.012654 4.306789 13 H 2.702840 1.080283 4.021483 5.614194 5.937851 14 H 4.662989 4.021426 1.080176 2.436484 4.763714 15 S 3.556488 4.133091 4.492859 4.595952 4.576437 16 O 3.851514 3.760643 4.774077 5.538619 5.700466 17 O 4.211346 4.816876 4.257745 3.913114 4.231985 18 H 3.452205 1.080576 2.698707 4.924033 6.002799 19 H 4.219801 2.699085 1.080288 3.717693 5.560350 11 12 13 14 15 11 H 0.000000 12 H 2.494775 0.000000 13 H 4.766077 2.436636 0.000000 14 H 5.935765 5.612429 5.101577 0.000000 15 S 4.282927 3.971813 4.501524 5.068960 0.000000 16 O 5.025934 3.983857 3.906149 5.505841 1.406385 17 O 4.705713 4.888726 5.421123 4.542825 1.406115 18 H 5.560747 3.716435 1.800464 3.721761 4.649338 19 H 6.002547 4.922957 3.721764 1.800845 4.874684 16 17 18 19 16 O 0.000000 17 O 2.628441 0.000000 18 H 4.177360 5.186074 0.000000 19 H 4.849292 4.822693 2.079611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874373 0.7384657 0.6840506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6141010102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870271167E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.22D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.30D-09 Max=8.04D-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 -0.000091622 -0.000011072 0.000096666 2 6 -0.000039410 -0.000013997 0.000054504 3 6 0.000019698 -0.000008511 0.000032560 4 6 -0.000058007 0.000009612 0.000079742 5 6 -0.000192231 -0.000033334 0.000144474 6 6 -0.000210825 -0.000015724 0.000157175 7 6 -0.000049967 -0.000011702 0.000040598 8 6 -0.000048991 -0.000015761 0.000053109 9 1 0.000015913 0.000008396 0.000008668 10 1 -0.000001242 0.000003412 0.000006806 11 1 -0.000028972 -0.000000483 0.000008008 12 1 -0.000033152 -0.000008731 0.000006986 13 1 -0.000009901 -0.000001440 0.000002711 14 1 0.000000285 0.000000727 0.000004318 15 16 0.000270720 0.000015149 -0.000359944 16 8 0.000162020 -0.000004549 -0.000087195 17 8 0.000291841 0.000102624 -0.000263562 18 1 0.000011459 -0.000008574 0.000007541 19 1 -0.000007617 -0.000006040 0.000006835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359944 RMS 0.000100633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026671724 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03424 # 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 -1.119490 0.714352 0.923710 2 6 0 -1.745691 -0.096921 -0.153748 3 6 0 -1.497531 -1.549304 -0.132296 4 6 0 -0.740789 -2.134252 0.815875 5 6 0 -0.131310 -1.339227 1.875306 6 6 0 -0.309880 -0.004999 1.922813 7 6 0 -1.264929 2.047257 1.008231 8 6 0 -2.505942 0.442284 -1.121339 9 1 0 -1.956210 -2.130348 -0.933426 10 1 0 -0.558474 -3.207502 0.826993 11 1 0 0.462217 -1.868940 2.618655 12 1 0 0.135222 0.602522 2.711314 13 1 0 -0.808477 2.647710 1.781605 14 1 0 -2.960740 -0.137490 -1.911150 15 16 0 1.982106 0.235128 -0.825895 16 8 0 2.106161 1.623183 -0.636816 17 8 0 1.566749 -0.654444 -1.832516 18 1 0 -1.842339 2.633303 0.307662 19 1 0 -2.724144 1.497749 -1.194890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487013 0.000000 3 C 2.526302 1.473588 0.000000 4 C 2.875689 2.469962 1.346792 0.000000 5 C 2.469661 2.875171 2.437449 1.458054 0.000000 6 C 1.473480 2.526284 2.831760 2.438178 1.346963 7 C 1.343477 2.485725 3.780233 4.218618 3.674940 8 C 2.485658 1.343487 2.441623 3.675201 4.218121 9 H 3.498768 2.187931 1.090783 2.130098 3.441672 10 H 3.962958 3.470886 2.133467 1.088682 2.184464 11 H 3.471029 3.962465 3.392714 2.183491 1.088778 12 H 2.186855 3.497947 3.922034 3.442385 2.130807 13 H 2.137893 3.486683 4.663984 4.878973 4.045121 14 H 3.486010 2.136926 2.701578 4.043748 4.877202 15 S 3.593142 3.802435 3.971543 3.965291 3.773806 16 O 3.696760 4.246041 4.827609 4.932925 4.482511 17 O 4.084882 3.755176 3.616812 3.811632 4.135248 18 H 2.141120 2.770625 4.219794 4.919478 4.600666 19 H 2.770756 2.141103 3.452278 4.600902 4.919078 6 7 8 9 10 6 C 0.000000 7 C 2.441380 0.000000 8 C 3.780161 2.941279 0.000000 9 H 3.922450 4.658357 2.637415 0.000000 10 H 3.393913 5.305131 4.572698 2.492589 0.000000 11 H 2.134152 4.573084 5.304648 4.305160 2.458376 12 H 1.090381 2.635938 4.657322 5.012663 4.306758 13 H 2.702852 1.080277 4.021489 5.614136 5.937786 14 H 4.663034 4.021403 1.080176 2.436495 4.763746 15 S 3.586957 4.146211 4.502531 4.595365 4.586752 16 O 3.878135 3.774952 4.785476 5.538937 5.707760 17 O 4.248060 4.836056 4.277312 3.924015 4.255310 18 H 3.452214 1.080578 2.698699 4.923986 6.002751 19 H 4.219834 2.699076 1.080291 3.717684 5.560353 11 12 13 14 15 11 H 0.000000 12 H 2.494722 0.000000 13 H 4.766073 2.436744 0.000000 14 H 5.935797 5.612466 5.101570 0.000000 15 S 4.313014 4.007219 4.517407 5.074283 0.000000 16 O 5.049313 4.017004 3.923459 5.513382 1.406355 17 O 4.744251 4.927030 5.441305 4.557584 1.406111 18 H 5.560743 3.716498 1.800440 3.721726 4.654307 19 H 6.002551 4.922990 3.721788 1.800837 4.886631 16 17 18 19 16 O 0.000000 17 O 2.628355 0.000000 18 H 4.183662 5.197261 0.000000 19 H 4.864054 4.842547 2.079597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861227 0.7319985 0.6791378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2326489152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130420962188E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.89D-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 -0.000083126 -0.000009427 0.000091702 2 6 -0.000033388 -0.000013242 0.000050260 3 6 0.000026484 -0.000007097 0.000028962 4 6 -0.000048612 0.000012928 0.000073741 5 6 -0.000181480 -0.000032567 0.000132836 6 6 -0.000200038 -0.000013577 0.000147033 7 6 -0.000043189 -0.000011429 0.000036376 8 6 -0.000044871 -0.000014512 0.000050155 9 1 0.000016955 0.000009507 0.000009849 10 1 -0.000000334 0.000004109 0.000006519 11 1 -0.000028401 -0.000000202 0.000005980 12 1 -0.000032790 -0.000009330 0.000004513 13 1 -0.000009344 -0.000001423 0.000002004 14 1 0.000000565 0.000001011 0.000004297 15 16 0.000226088 0.000006740 -0.000334078 16 8 0.000155424 -0.000006062 -0.000083863 17 8 0.000274792 0.000100543 -0.000241218 18 1 0.000012394 -0.000009303 0.000008313 19 1 -0.000007129 -0.000006666 0.000006618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334078 RMS 0.000092833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031753735 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33934 # 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 -1.126403 0.713395 0.929985 2 6 0 -1.748340 -0.097649 -0.150114 3 6 0 -1.495884 -1.549319 -0.131016 4 6 0 -0.744399 -2.134672 0.821071 5 6 0 -0.144654 -1.340771 1.886896 6 6 0 -0.324989 -0.006818 1.935052 7 6 0 -1.267994 2.046912 1.011292 8 6 0 -2.509352 0.441012 -1.117408 9 1 0 -1.947461 -2.129542 -0.936770 10 1 0 -0.559467 -3.207498 0.830880 11 1 0 0.443194 -1.871074 2.634320 12 1 0 0.113098 0.599889 2.728090 13 1 0 -0.814779 2.647172 1.786710 14 1 0 -2.961159 -0.138588 -1.909064 15 16 0 1.988636 0.235889 -0.834796 16 8 0 2.115389 1.623113 -0.641627 17 8 0 1.582081 -0.650118 -1.848138 18 1 0 -1.838708 2.633699 0.305870 19 1 0 -2.731490 1.495815 -1.188670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487014 0.000000 3 C 2.526285 1.473582 0.000000 4 C 2.875635 2.469931 1.346788 0.000000 5 C 2.469637 2.875164 2.437475 1.458066 0.000000 6 C 1.473476 2.526280 2.831773 2.438159 1.346948 7 C 1.343475 2.485707 3.780169 4.218529 3.674911 8 C 2.485670 1.343486 2.441619 3.675175 4.218102 9 H 3.498743 2.187937 1.090789 2.130115 3.441709 10 H 3.962909 3.470869 2.133467 1.088693 2.184470 11 H 3.471005 3.962439 3.392732 2.183514 1.088775 12 H 2.186877 3.497937 3.922041 3.442361 2.130775 13 H 2.137892 3.486670 4.663916 4.878878 4.045095 14 H 3.486029 2.136940 2.701601 4.043763 4.877218 15 S 3.611915 3.813794 3.977959 3.978811 3.800577 16 O 3.715746 4.258052 4.833874 4.943564 4.503979 17 O 4.112545 3.778916 3.637436 3.839413 4.172421 18 H 2.141136 2.770623 4.219720 4.919381 4.600638 19 H 2.770773 2.141101 3.452274 4.600873 4.919049 6 7 8 9 10 6 C 0.000000 7 C 2.441393 0.000000 8 C 3.780146 2.941300 0.000000 9 H 3.922465 4.658260 2.637442 0.000000 10 H 3.393896 5.305034 4.572692 2.492610 0.000000 11 H 2.134135 4.573073 5.304596 4.305197 2.458404 12 H 1.090378 2.636036 4.657289 5.012674 4.306733 13 H 2.702881 1.080273 4.021520 5.614028 5.937673 14 H 4.663044 4.021404 1.080178 2.436563 4.763783 15 S 3.617157 4.158544 4.511523 4.593313 4.596109 16 O 3.905303 3.789331 4.797078 5.538617 5.714712 17 O 4.285240 4.855229 4.297017 3.934075 4.278266 18 H 3.452232 1.080580 2.698770 4.923865 6.002639 19 H 4.219810 2.699141 1.080293 3.717711 5.560345 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 4.766077 2.436908 0.000000 14 H 5.935778 5.612450 5.101583 0.000000 15 S 4.343092 4.042808 4.532738 5.078854 0.000000 16 O 5.073205 4.051068 3.940990 5.520989 1.406332 17 O 4.783328 4.966115 5.461610 4.572352 1.406115 18 H 5.560732 3.716595 1.800417 3.721747 4.658238 19 H 6.002484 4.922944 3.721867 1.800830 4.898187 16 17 18 19 16 O 0.000000 17 O 2.628244 0.000000 18 H 4.189740 5.208167 0.000000 19 H 4.879313 4.862800 2.079781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1848978 0.7257044 0.6743373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8587631459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932218938E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075091 -0.000007881 0.000087000 2 6 -0.000027992 -0.000012649 0.000046270 3 6 0.000032120 -0.000005881 0.000025978 4 6 -0.000040299 0.000015999 0.000068400 5 6 -0.000171303 -0.000032026 0.000121469 6 6 -0.000189619 -0.000011592 0.000137055 7 6 -0.000036866 -0.000011395 0.000032376 8 6 -0.000040973 -0.000013369 0.000047284 9 1 0.000017845 0.000010605 0.000011123 10 1 0.000000447 0.000004803 0.000006311 11 1 -0.000027858 0.000000059 0.000003954 12 1 -0.000032416 -0.000009953 0.000001994 13 1 -0.000008810 -0.000001414 0.000001318 14 1 0.000000814 0.000001284 0.000004280 15 16 0.000186068 -0.000000083 -0.000310870 16 8 0.000148820 -0.000007764 -0.000080452 17 8 0.000258441 0.000098649 -0.000219010 18 1 0.000013283 -0.000010076 0.000009135 19 1 -0.000006610 -0.000007316 0.000006385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310870 RMS 0.000085725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037580890 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64444 # 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 -1.133226 0.712461 0.936273 2 6 0 -1.750762 -0.098342 -0.146531 3 6 0 -1.493698 -1.549229 -0.129930 4 6 0 -0.747640 -2.135011 0.826149 5 6 0 -0.158113 -1.342315 1.898570 6 6 0 -0.340344 -0.008659 1.947434 7 6 0 -1.270763 2.046595 1.014282 8 6 0 -2.512700 0.439718 -1.113426 9 1 0 -1.937816 -2.128561 -0.940465 10 1 0 -0.559874 -3.207367 0.834559 11 1 0 0.423819 -1.873252 2.650158 12 1 0 0.090364 0.597179 2.745162 13 1 0 -0.820882 2.646652 1.791792 14 1 0 -2.961419 -0.139697 -1.906975 15 16 0 1.994492 0.236609 -0.843544 16 8 0 2.124905 1.622943 -0.646585 17 8 0 1.597475 -0.645792 -1.863807 18 1 0 -1.834494 2.634138 0.303890 19 1 0 -2.739037 1.493792 -1.182254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487016 0.000000 3 C 2.526256 1.473577 0.000000 4 C 2.875569 2.469894 1.346785 0.000000 5 C 2.469608 2.875141 2.437502 1.458080 0.000000 6 C 1.473473 2.526265 2.831789 2.438143 1.346934 7 C 1.343471 2.485687 3.780062 4.218397 3.674869 8 C 2.485680 1.343483 2.441627 3.675135 4.218038 9 H 3.498702 2.187946 1.090795 2.130137 3.441750 10 H 3.962844 3.470848 2.133469 1.088703 2.184480 11 H 3.470979 3.962395 3.392750 2.183539 1.088772 12 H 2.186902 3.497911 3.922050 3.442342 2.130750 13 H 2.137889 3.486656 4.663810 4.878743 4.045062 14 H 3.486047 2.136952 2.701643 4.043768 4.877190 15 S 3.629986 3.824257 3.983206 3.991459 3.826996 16 O 3.734947 4.270090 4.839824 4.954057 4.525786 17 O 4.140292 3.802555 3.657578 3.866937 4.209835 18 H 2.141151 2.770621 4.219586 4.919226 4.600590 19 H 2.770788 2.141098 3.452280 4.600821 4.918958 6 7 8 9 10 6 C 0.000000 7 C 2.441418 0.000000 8 C 3.780085 2.941361 0.000000 9 H 3.922482 4.658103 2.637511 0.000000 10 H 3.393879 5.304882 4.572681 2.492641 0.000000 11 H 2.134120 4.573061 5.304483 4.305239 2.458438 12 H 1.090375 2.636174 4.657192 5.012686 4.306714 13 H 2.702928 1.080270 4.021579 5.613861 5.937505 14 H 4.663012 4.021434 1.080180 2.436696 4.763825 15 S 3.647077 4.170066 4.519831 4.589823 4.604540 16 O 3.933003 3.803750 4.808882 5.537676 5.721340 17 O 4.322804 4.874333 4.316821 3.943279 4.300814 18 H 3.452260 1.080582 2.698931 4.923657 6.002454 19 H 4.219720 2.699294 1.080295 3.717776 5.560323 11 12 13 14 15 11 H 0.000000 12 H 2.494643 0.000000 13 H 4.766089 2.437135 0.000000 14 H 5.935698 5.612374 5.101619 0.000000 15 S 4.373154 4.078544 4.547486 5.082671 0.000000 16 O 5.097606 4.086012 3.958702 5.528668 1.406316 17 O 4.822863 5.005892 5.481974 4.587102 1.406126 18 H 5.560711 3.716731 1.800393 3.721834 4.661103 19 H 6.002335 4.922806 3.722009 1.800822 4.909331 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 4.195564 5.218741 0.000000 19 H 4.895054 4.883408 2.080195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837719 0.7195831 0.6696483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4927787119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131406644948E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=7.62D-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 -0.000067544 -0.000006439 0.000082585 2 6 -0.000023184 -0.000012203 0.000042524 3 6 0.000036722 -0.000004852 0.000023545 4 6 -0.000032998 0.000018849 0.000063659 5 6 -0.000161704 -0.000031691 0.000110429 6 6 -0.000179626 -0.000009762 0.000127288 7 6 -0.000031018 -0.000011573 0.000028616 8 6 -0.000037281 -0.000012308 0.000044494 9 1 0.000018602 0.000011690 0.000012480 10 1 0.000001113 0.000005491 0.000006172 11 1 -0.000027347 0.000000307 0.000001936 12 1 -0.000032031 -0.000010587 -0.000000537 13 1 -0.000008307 -0.000001414 0.000000664 14 1 0.000001033 0.000001548 0.000004271 15 16 0.000150819 -0.000005175 -0.000290093 16 8 0.000142159 -0.000009703 -0.000077016 17 8 0.000242529 0.000096698 -0.000197160 18 1 0.000014127 -0.000010891 0.000010008 19 1 -0.000006063 -0.000007987 0.000006138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290093 RMS 0.000079266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044148117 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94955 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824202 0.803349 0.698637 2 6 0 -1.466390 -0.000662 -0.374662 3 6 0 -0.926839 -1.380126 -0.532002 4 6 0 -0.437114 -2.052473 0.597983 5 6 0 0.169098 -1.283483 1.599961 6 6 0 0.235010 0.103105 1.458059 7 6 0 -1.167363 2.069906 0.975834 8 6 0 -2.453719 0.445850 -1.162179 9 1 0 -1.226336 -1.935771 -1.423491 10 1 0 -0.391193 -3.135396 0.621775 11 1 0 0.689279 -1.776946 2.421656 12 1 0 0.778200 0.701854 2.189817 13 1 0 -0.696849 2.654924 1.752167 14 1 0 -2.906192 -0.144734 -1.945927 15 16 0 1.568152 0.125327 -0.414194 16 8 0 1.832193 1.514120 -0.615998 17 8 0 0.728198 -0.819541 -1.190877 18 1 0 -1.933005 2.613412 0.443317 19 1 0 -2.878946 1.437129 -1.078743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486879 0.000000 3 C 2.508500 1.489561 0.000000 4 C 2.883693 2.493065 1.403120 0.000000 5 C 2.480705 2.866982 2.399101 1.400999 0.000000 6 C 1.479525 2.502878 2.740477 2.416195 1.395388 7 C 1.341180 2.490082 3.772816 4.203575 3.663451 8 C 2.499152 1.339542 2.462250 3.661486 4.183201 9 H 3.488254 2.214117 1.092333 2.173211 3.393225 10 H 3.963220 3.460562 2.167738 1.084157 2.168030 11 H 3.452151 3.952402 3.390191 2.161124 1.090539 12 H 2.191258 3.479693 3.827544 3.405471 2.158818 13 H 2.134121 3.488228 4.642408 4.853781 4.035353 14 H 3.496749 2.136038 2.728226 4.025828 4.829853 15 S 2.724237 3.037413 2.916375 3.128643 2.828235 16 O 3.047934 3.637782 3.999497 4.398192 3.937377 17 O 2.934958 2.480521 1.867489 2.465379 2.883853 18 H 2.137980 2.778525 4.232253 4.902253 4.576292 19 H 2.789754 2.135015 3.470818 4.577256 4.885464 6 7 8 9 10 6 C 0.000000 7 C 2.463228 0.000000 8 C 3.769931 2.977141 0.000000 9 H 3.820455 4.669655 2.692001 0.000000 10 H 3.402850 5.274747 4.501314 2.513897 0.000000 11 H 2.160896 4.509522 5.259574 4.298832 2.500474 12 H 1.090423 2.670306 4.663336 4.902165 4.307054 13 H 2.732515 1.079964 4.057094 5.607106 5.907538 14 H 4.638501 4.057689 1.080639 2.510512 4.675722 15 S 2.298499 3.632713 4.103371 3.616070 3.942661 16 O 2.973831 3.440954 4.450680 4.680640 5.300333 17 O 2.848048 4.078810 3.424417 2.262804 3.146732 18 H 3.468664 1.079435 2.747196 4.967838 5.954647 19 H 4.232222 2.747946 1.081857 3.771793 5.476191 11 12 13 14 15 11 H 0.000000 12 H 2.491205 0.000000 13 H 4.691592 2.486320 0.000000 14 H 5.887894 5.603198 5.137623 0.000000 15 S 3.526061 2.781597 4.027680 4.736970 0.000000 16 O 4.622198 3.105363 3.647697 5.193534 1.428002 17 O 3.737450 3.707591 4.771181 3.772831 1.483757 18 H 5.483196 3.748993 1.800804 3.776631 4.379953 19 H 5.942668 4.959720 3.776059 1.804173 4.683922 16 17 18 19 16 O 0.000000 17 O 2.644857 0.000000 18 H 4.062918 4.640878 0.000000 19 H 4.734437 4.256362 2.143621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977285 1.1073588 0.9395875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8883043416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= 0.018472 0.004415 -0.014416 Rot= 0.999996 -0.000922 -0.002615 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907911352073E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023836 0.000193600 0.000051583 2 6 0.000021642 0.000350864 -0.000219646 3 6 0.005347062 0.002579103 -0.003270663 4 6 0.001050088 0.000018381 0.001277816 5 6 -0.000261774 -0.001373339 -0.000540604 6 6 0.002865631 0.001038594 -0.003503842 7 6 -0.000115406 0.000008044 0.000179387 8 6 -0.000154733 -0.000217285 0.000123006 9 1 0.000169037 0.000030271 -0.000100048 10 1 -0.000317413 0.000081423 0.000072380 11 1 -0.000280266 0.000107822 0.000123700 12 1 0.000057432 -0.000025460 -0.000091381 13 1 0.000011334 0.000006398 0.000000046 14 1 0.000028325 -0.000002002 -0.000020114 15 16 -0.001605313 -0.000031103 0.004305994 16 8 -0.000644162 -0.000021909 -0.000080854 17 8 -0.006071359 -0.002671422 0.001578030 18 1 -0.000038170 -0.000007071 0.000047411 19 1 -0.000085789 -0.000064907 0.000067800 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071359 RMS 0.001573661 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 = 0.000006359 at pt 43 Maximum DWI gradient std dev = 0.037949104 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824328 0.804055 0.698890 2 6 0 -1.466164 0.001001 -0.375300 3 6 0 -0.903077 -1.369639 -0.545242 4 6 0 -0.433035 -2.051798 0.602435 5 6 0 0.168014 -1.288087 1.597599 6 6 0 0.247464 0.106322 1.442787 7 6 0 -1.167951 2.070130 0.976538 8 6 0 -2.454587 0.445057 -1.161852 9 1 0 -1.215020 -1.932938 -1.428736 10 1 0 -0.407540 -3.134982 0.625881 11 1 0 0.676718 -1.773246 2.431155 12 1 0 0.781562 0.700736 2.184749 13 1 0 -0.696187 2.655327 1.751894 14 1 0 -2.904840 -0.144780 -1.947458 15 16 0 1.565321 0.124896 -0.407358 16 8 0 1.830152 1.514315 -0.616292 17 8 0 0.708683 -0.827776 -1.185385 18 1 0 -1.934886 2.613165 0.445723 19 1 0 -2.883701 1.434662 -1.075113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486854 0.000000 3 C 2.505796 1.491510 0.000000 4 C 2.884149 2.497460 1.415430 0.000000 5 C 2.483844 2.867859 2.397009 1.390995 0.000000 6 C 1.479511 2.500611 2.730287 2.413867 1.405224 7 C 1.340937 2.489516 3.770674 4.203612 3.667171 8 C 2.499797 1.338966 2.465869 3.665196 4.182869 9 H 3.488634 2.216512 1.093242 2.179744 3.389296 10 H 3.961699 3.457953 2.175665 1.083737 2.164837 11 H 3.449111 3.951720 3.393758 2.157165 1.090401 12 H 2.190281 3.477894 3.818025 3.399325 2.162546 13 H 2.133646 3.487587 4.638964 4.852580 4.039946 14 H 3.497425 2.136053 2.733779 4.030942 4.828769 15 S 2.719460 3.034185 2.888881 3.122676 2.822914 16 O 3.046381 3.635092 3.974013 4.395960 3.939222 17 O 2.926344 2.464359 1.816911 2.449091 2.872144 18 H 2.137828 2.777981 4.231946 4.903264 4.579167 19 H 2.790300 2.134136 3.473866 4.579884 4.885665 6 7 8 9 10 6 C 0.000000 7 C 2.465225 0.000000 8 C 3.768284 2.978087 0.000000 9 H 3.813541 4.670344 2.694924 0.000000 10 H 3.406232 5.272037 4.494782 2.513640 0.000000 11 H 2.166543 4.504471 5.256961 4.301504 2.507779 12 H 1.090457 2.671257 4.662378 4.896924 4.307757 13 H 2.735590 1.079904 4.057977 5.606940 5.905836 14 H 4.636145 4.058616 1.080654 2.514373 4.669035 15 S 2.271592 3.629033 4.102612 3.606687 3.947982 16 O 2.954175 3.440153 4.449712 4.670834 5.307185 17 O 2.827110 4.073515 3.409828 2.231868 3.138444 18 H 3.470021 1.079277 2.748650 4.969795 5.950330 19 H 4.231844 2.748980 1.082119 3.774954 5.468674 11 12 13 14 15 11 H 0.000000 12 H 2.488433 0.000000 13 H 4.685993 2.488279 0.000000 14 H 5.886571 5.601749 5.138477 0.000000 15 S 3.528416 2.768554 4.022422 4.735713 0.000000 16 O 4.628758 3.099561 3.645903 5.190833 1.429781 17 O 3.738221 3.701279 4.767943 3.755634 1.498913 18 H 5.477501 3.749757 1.800620 3.778146 4.378433 19 H 5.938113 4.959788 3.777196 1.804458 4.685636 16 17 18 19 16 O 0.000000 17 O 2.658374 0.000000 18 H 4.063355 4.635628 0.000000 19 H 4.736800 4.246882 2.145242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2994603 1.1124317 0.9421088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1660355308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000200 0.000029 0.000091 Rot= 1.000000 0.000020 0.000043 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754890420035E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116707 0.000388268 0.000134012 2 6 0.000028943 0.000799708 -0.000349438 3 6 0.012111800 0.005484531 -0.006912129 4 6 0.002048859 0.000092675 0.002279281 5 6 -0.000409648 -0.002487642 -0.000958746 6 6 0.006395020 0.001871152 -0.007837684 7 6 -0.000274162 0.000075901 0.000376521 8 6 -0.000402294 -0.000409517 0.000203892 9 1 0.000438218 0.000118211 -0.000187892 10 1 -0.000725836 0.000101157 0.000169473 11 1 -0.000599869 0.000212702 0.000353369 12 1 0.000146557 -0.000057744 -0.000226838 13 1 0.000031349 0.000022368 -0.000008841 14 1 0.000064366 0.000000619 -0.000057453 15 16 -0.003594825 -0.000308574 0.009622481 16 8 -0.001400406 0.000122424 -0.000196186 17 8 -0.013456384 -0.005896264 0.003350565 18 1 -0.000087482 -0.000009724 0.000097952 19 1 -0.000197499 -0.000120252 0.000147662 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456384 RMS 0.003466131 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 = 0.000004252 at pt 70 Maximum DWI gradient std dev = 0.011251157 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824672 0.804733 0.699197 2 6 0 -1.466161 0.002555 -0.375823 3 6 0 -0.879473 -1.359067 -0.558487 4 6 0 -0.429057 -2.051366 0.606882 5 6 0 0.167121 -1.292767 1.595585 6 6 0 0.259870 0.109729 1.427516 7 6 0 -1.168512 2.070349 0.977244 8 6 0 -2.455422 0.444314 -1.161516 9 1 0 -1.205246 -1.930346 -1.433166 10 1 0 -0.424563 -3.134415 0.629946 11 1 0 0.663624 -1.769164 2.441057 12 1 0 0.784850 0.699670 2.179724 13 1 0 -0.695463 2.655808 1.751567 14 1 0 -2.903454 -0.144797 -1.948944 15 16 0 1.562768 0.124635 -0.400292 16 8 0 1.828146 1.514665 -0.616594 17 8 0 0.689111 -0.836443 -1.180781 18 1 0 -1.936720 2.612944 0.448009 19 1 0 -2.888251 1.432279 -1.071779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486831 0.000000 3 C 2.503359 1.493849 0.000000 4 C 2.884846 2.501976 1.428369 0.000000 5 C 2.487302 2.869133 2.395785 1.381461 0.000000 6 C 1.479767 2.498540 2.720234 2.412134 1.415572 7 C 1.340641 2.489007 3.768675 4.203867 3.671077 8 C 2.500300 1.338321 2.469706 3.669034 4.182917 9 H 3.488906 2.218593 1.094326 2.186071 3.385739 10 H 3.960022 3.455008 2.184302 1.083304 2.161994 11 H 3.445874 3.950922 3.398028 2.153552 1.090088 12 H 2.189420 3.476182 3.808697 3.393465 2.166244 13 H 2.133227 3.487050 4.635670 4.851676 4.044704 14 H 3.497942 2.135939 2.739402 4.036074 4.828039 15 S 2.715010 3.031486 2.861982 3.117169 2.817869 16 O 3.045119 3.632754 3.948786 4.394136 3.941372 17 O 2.918786 2.448891 1.766590 2.433530 2.861627 18 H 2.137609 2.777455 4.231747 4.904495 4.582320 19 H 2.790794 2.133262 3.477107 4.582720 4.886308 6 7 8 9 10 6 C 0.000000 7 C 2.467195 0.000000 8 C 3.766676 2.978997 0.000000 9 H 3.806832 4.670865 2.697359 0.000000 10 H 3.410137 5.269122 4.487876 2.513101 0.000000 11 H 2.172676 4.499037 5.254186 4.304446 2.515588 12 H 1.090620 2.672142 4.661380 4.891875 4.308678 13 H 2.738648 1.079867 4.058844 5.606711 5.904076 14 H 4.633777 4.059492 1.080661 2.517563 4.661909 15 S 2.244694 3.625369 4.102135 3.598844 3.953768 16 O 2.934574 3.439340 4.448769 4.662226 5.314368 17 O 2.807615 4.069063 3.395409 2.202024 3.130443 18 H 3.471387 1.079186 2.750014 4.971454 5.945743 19 H 4.231582 2.750115 1.082344 3.777612 5.460799 11 12 13 14 15 11 H 0.000000 12 H 2.485585 0.000000 13 H 4.680053 2.490205 0.000000 14 H 5.885127 5.600234 5.139299 0.000000 15 S 3.531034 2.755414 4.017081 4.734771 0.000000 16 O 4.635610 3.093877 3.644036 5.188161 1.431571 17 O 3.740097 3.696187 4.765661 3.738311 1.515292 18 H 5.471462 3.750519 1.800505 3.779563 4.376952 19 H 5.933386 4.959905 3.778442 1.804666 4.687473 16 17 18 19 16 O 0.000000 17 O 2.672717 0.000000 18 H 4.063718 4.631005 0.000000 19 H 4.739027 4.237511 2.146890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3009593 1.1172005 0.9444214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4235280511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484160953573E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354146 0.000572177 0.000213646 2 6 -0.000054526 0.001202371 -0.000430409 3 6 0.018839453 0.008393294 -0.010464498 4 6 0.002944128 0.000106292 0.003177399 5 6 -0.000444691 -0.003516241 -0.001211497 6 6 0.009972921 0.002688275 -0.012252146 7 6 -0.000425842 0.000140154 0.000593962 8 6 -0.000665169 -0.000589837 0.000301327 9 1 0.000614378 0.000181154 -0.000244866 10 1 -0.001178730 0.000126130 0.000264642 11 1 -0.000947945 0.000336549 0.000618334 12 1 0.000238360 -0.000080067 -0.000359815 13 1 0.000055094 0.000041332 -0.000020517 14 1 0.000102490 0.000003490 -0.000093957 15 16 -0.005226481 -0.000403305 0.015449476 16 8 -0.002179488 0.000395860 -0.000345690 17 8 -0.020848528 -0.009404635 0.004435870 18 1 -0.000137000 -0.000014387 0.000150271 19 1 -0.000304277 -0.000178607 0.000218468 ------------------------------------------------------------------- Cartesian Forces: Max 0.020848528 RMS 0.005373421 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 = 0.000004328 at pt 26 Maximum DWI gradient std dev = 0.006972186 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825167 0.805419 0.699454 2 6 0 -1.466259 0.004042 -0.376304 3 6 0 -0.855939 -1.348557 -0.571542 4 6 0 -0.425350 -2.051080 0.610967 5 6 0 0.166500 -1.297171 1.593967 6 6 0 0.272412 0.113095 1.412089 7 6 0 -1.169053 2.070545 0.978010 8 6 0 -2.456278 0.443573 -1.161139 9 1 0 -1.196644 -1.927827 -1.436878 10 1 0 -0.442468 -3.133568 0.633965 11 1 0 0.649809 -1.764565 2.451428 12 1 0 0.788537 0.698699 2.174276 13 1 0 -0.694610 2.656403 1.751162 14 1 0 -2.901943 -0.144804 -1.950446 15 16 0 1.560375 0.124449 -0.392889 16 8 0 1.826070 1.515109 -0.616946 17 8 0 0.669575 -0.845360 -1.176962 18 1 0 -1.938703 2.612649 0.450382 19 1 0 -2.892872 1.429797 -1.068533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486761 0.000000 3 C 2.501197 1.496707 0.000000 4 C 2.885700 2.506336 1.441275 0.000000 5 C 2.490871 2.870718 2.395297 1.372936 0.000000 6 C 1.480487 2.496641 2.710054 2.410875 1.425885 7 C 1.340297 2.488560 3.766883 4.204236 3.674862 8 C 2.500652 1.337644 2.473952 3.672645 4.183271 9 H 3.488917 2.220276 1.095646 2.191747 3.382589 10 H 3.958076 3.451578 2.193279 1.082868 2.159815 11 H 3.442351 3.949909 3.402747 2.150663 1.089626 12 H 2.188729 3.474495 3.799352 3.388029 2.169605 13 H 2.132904 3.486628 4.632568 4.851076 4.049317 14 H 3.498270 2.135713 2.745274 4.040822 4.827645 15 S 2.710672 3.029073 2.835531 3.111874 2.812737 16 O 3.043950 3.630518 3.923750 4.392535 3.943504 17 O 2.912089 2.433993 1.716663 2.418535 2.852238 18 H 2.137307 2.776948 4.231767 4.905750 4.585450 19 H 2.791241 2.132412 3.480710 4.585399 4.887230 6 7 8 9 10 6 C 0.000000 7 C 2.469383 0.000000 8 C 3.765165 2.979923 0.000000 9 H 3.800013 4.671126 2.699305 0.000000 10 H 3.414287 5.265841 4.480376 2.512167 0.000000 11 H 2.179050 4.493026 5.251122 4.307547 2.523968 12 H 1.090985 2.673046 4.660356 4.886719 4.309780 13 H 2.741992 1.079857 4.059752 5.606318 5.902159 14 H 4.631381 4.060362 1.080653 2.520113 4.654128 15 S 2.217413 3.621661 4.101896 3.592061 3.959860 16 O 2.914872 3.438482 4.447791 4.654342 5.321771 17 O 2.789186 4.065336 3.381206 2.173031 3.122818 18 H 3.472993 1.079180 2.751322 4.972758 5.940659 19 H 4.231573 2.751445 1.082510 3.779749 5.452273 11 12 13 14 15 11 H 0.000000 12 H 2.482685 0.000000 13 H 4.673627 2.492260 0.000000 14 H 5.883457 5.598614 5.140135 0.000000 15 S 3.533786 2.741502 4.011571 4.734001 0.000000 16 O 4.642711 3.087705 3.642021 5.185330 1.433433 17 O 3.743066 3.691757 4.764164 3.720860 1.532587 18 H 5.464849 3.751381 1.800475 3.780920 4.375590 19 H 5.928293 4.960150 3.779894 1.804777 4.689545 16 17 18 19 16 O 0.000000 17 O 2.687547 0.000000 18 H 4.064148 4.627006 0.000000 19 H 4.741268 4.228371 2.148646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023572 1.1217479 0.9465937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6700886391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107091851146E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570126 0.000739562 0.000188976 2 6 -0.000102186 0.001497497 -0.000511272 3 6 0.024133538 0.010638940 -0.013144691 4 6 0.003467689 0.000083514 0.003602342 5 6 -0.000298130 -0.004069458 -0.001206820 6 6 0.013064067 0.003284521 -0.016023646 7 6 -0.000541118 0.000170043 0.000849531 8 6 -0.000914056 -0.000774841 0.000425502 9 1 0.000707330 0.000233178 -0.000264973 10 1 -0.001597998 0.000172961 0.000336197 11 1 -0.001272782 0.000471023 0.000859051 12 1 0.000357840 -0.000087825 -0.000516065 13 1 0.000083881 0.000062207 -0.000035637 14 1 0.000144116 0.000003356 -0.000127711 15 16 -0.006456077 -0.000455617 0.020967797 16 8 -0.002958181 0.000606535 -0.000540784 17 8 -0.026644300 -0.012306527 0.004647073 18 1 -0.000193749 -0.000029337 0.000212492 19 1 -0.000409759 -0.000239732 0.000282638 ------------------------------------------------------------------- Cartesian Forces: Max 0.026644300 RMS 0.006928791 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 = 0.000008481 at pt 27 Maximum DWI gradient std dev = 0.005790231 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825728 0.806138 0.699577 2 6 0 -1.466348 0.005487 -0.376797 3 6 0 -0.832564 -1.338232 -0.584257 4 6 0 -0.422005 -2.050845 0.614495 5 6 0 0.166187 -1.301068 1.592720 6 6 0 0.285296 0.116304 1.396297 7 6 0 -1.169582 2.070701 0.978898 8 6 0 -2.457194 0.442778 -1.160692 9 1 0 -1.188938 -1.925251 -1.439998 10 1 0 -0.461449 -3.132283 0.637923 11 1 0 0.635097 -1.759268 2.462311 12 1 0 0.793093 0.697895 2.167921 13 1 0 -0.693558 2.657131 1.750660 14 1 0 -2.900219 -0.144834 -1.952026 15 16 0 1.558033 0.124269 -0.384992 16 8 0 1.823817 1.515559 -0.617387 17 8 0 0.650235 -0.854366 -1.173945 18 1 0 -1.941034 2.612171 0.453093 19 1 0 -2.897831 1.427040 -1.065175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486614 0.000000 3 C 2.499320 1.500101 0.000000 4 C 2.886622 2.510341 1.453748 0.000000 5 C 2.494377 2.872500 2.395436 1.365672 0.000000 6 C 1.481777 2.494875 2.699607 2.409984 1.435866 7 C 1.339916 2.488191 3.765350 4.204617 3.678299 8 C 2.500863 1.336971 2.478649 3.675792 4.183827 9 H 3.488580 2.221508 1.097218 2.196566 3.379845 10 H 3.955712 3.447474 2.202287 1.082410 2.158452 11 H 3.438393 3.948539 3.407767 2.148698 1.089041 12 H 2.188225 3.472765 3.789862 3.383071 2.172491 13 H 2.132701 3.486330 4.629696 4.850736 4.053571 14 H 3.498408 2.135398 2.751398 4.044930 4.827520 15 S 2.706206 3.026725 2.809550 3.106548 2.807163 16 O 3.042657 3.628139 3.898921 4.390955 3.945339 17 O 2.906170 2.419652 1.667499 2.404117 2.843991 18 H 2.136917 2.776481 4.232078 4.906854 4.588307 19 H 2.791681 2.131624 3.484730 4.587668 4.888270 6 7 8 9 10 6 C 0.000000 7 C 2.471955 0.000000 8 C 3.763779 2.980927 0.000000 9 H 3.792872 4.671089 2.700749 0.000000 10 H 3.418490 5.262011 4.472033 2.510761 0.000000 11 H 2.185524 4.486206 5.247611 4.310762 2.532977 12 H 1.091563 2.674036 4.659305 4.881231 4.311036 13 H 2.745820 1.079867 4.060756 5.605704 5.899946 14 H 4.628927 4.061282 1.080633 2.522011 4.645459 15 S 2.189272 3.617828 4.101855 3.586003 3.966080 16 O 2.894803 3.437550 4.446695 4.646779 5.329228 17 O 2.771556 4.062325 3.367325 2.144793 3.115704 18 H 3.474986 1.079258 2.752633 4.973694 5.934819 19 H 4.231923 2.753068 1.082615 3.781357 5.442787 11 12 13 14 15 11 H 0.000000 12 H 2.479774 0.000000 13 H 4.666513 2.494563 0.000000 14 H 5.881430 5.596848 5.141034 0.000000 15 S 3.536475 2.726085 4.005753 4.733289 0.000000 16 O 4.649955 3.080406 3.639781 5.182151 1.435388 17 O 3.747190 3.687545 4.763370 3.703319 1.550571 18 H 5.457369 3.752404 1.800527 3.782288 4.374416 19 H 5.922609 4.960593 3.781649 1.804798 4.691971 16 17 18 19 16 O 0.000000 17 O 2.702517 0.000000 18 H 4.064799 4.623722 0.000000 19 H 4.743660 4.219646 2.150612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037746 1.1261401 0.9486826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9128449125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345411446739E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659245 0.000878070 0.000023074 2 6 -0.000041594 0.001659774 -0.000609228 3 6 0.026960153 0.011751340 -0.014407057 4 6 0.003514503 0.000123691 0.003437887 5 6 -0.000006046 -0.003954964 -0.001026515 6 6 0.015321195 0.003502398 -0.018725653 7 6 -0.000610714 0.000146014 0.001141921 8 6 -0.001135431 -0.000972125 0.000570249 9 1 0.000720551 0.000270520 -0.000254114 10 1 -0.001923232 0.000242560 0.000376106 11 1 -0.001531793 0.000605568 0.001032577 12 1 0.000509068 -0.000076598 -0.000694090 13 1 0.000117156 0.000081898 -0.000052899 14 1 0.000186428 -0.000001142 -0.000156813 15 16 -0.007295468 -0.000605042 0.025559610 16 8 -0.003717363 0.000633382 -0.000782304 17 8 -0.029637870 -0.013924769 0.003936307 18 1 -0.000259525 -0.000057717 0.000289371 19 1 -0.000510773 -0.000302858 0.000341570 ------------------------------------------------------------------- Cartesian Forces: Max 0.029637870 RMS 0.007879506 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 = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919026 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826249 0.806916 0.699492 2 6 0 -1.466337 0.006909 -0.377350 3 6 0 -0.809635 -1.328231 -0.596491 4 6 0 -0.419061 -2.050546 0.617399 5 6 0 0.166186 -1.304309 1.591755 6 6 0 0.298782 0.119308 1.379835 7 6 0 -1.170111 2.070793 0.979984 8 6 0 -2.458216 0.441867 -1.160146 9 1 0 -1.182023 -1.922577 -1.442630 10 1 0 -0.481760 -3.130373 0.641869 11 1 0 0.619247 -1.753033 2.473753 12 1 0 0.798975 0.697340 2.160167 13 1 0 -0.692219 2.657995 1.750034 14 1 0 -2.898204 -0.144928 -1.953742 15 16 0 1.555654 0.124031 -0.376382 16 8 0 1.821250 1.515921 -0.617962 17 8 0 0.631372 -0.863282 -1.171862 18 1 0 -1.943925 2.611387 0.456445 19 1 0 -2.903401 1.423831 -1.061498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486375 0.000000 3 C 2.497739 1.503955 0.000000 4 C 2.887495 2.513849 1.465543 0.000000 5 C 2.497665 2.874335 2.396084 1.359689 0.000000 6 C 1.483700 2.493187 2.688833 2.409331 1.445399 7 C 1.339515 2.487915 3.764117 4.204875 3.681204 8 C 2.500966 1.336331 2.483702 3.678307 4.184445 9 H 3.487892 2.222290 1.099032 2.200501 3.377486 10 H 3.952750 3.442490 2.211052 1.081922 2.157922 11 H 3.433774 3.946625 3.412999 2.147708 1.088365 12 H 2.187906 3.470926 3.780175 3.378553 2.174882 13 H 2.132627 3.486155 4.627090 4.850550 4.057310 14 H 3.498379 2.135020 2.757618 4.048246 4.827547 15 S 2.701351 3.024260 2.784260 3.100949 2.800775 16 O 3.040990 3.625360 3.874431 4.389168 3.946617 17 O 2.901066 2.406006 1.619793 2.390494 2.836985 18 H 2.136443 2.776078 4.232715 4.907620 4.590662 19 H 2.792173 2.130934 3.489116 4.589328 4.889260 6 7 8 9 10 6 C 0.000000 7 C 2.475039 0.000000 8 C 3.762524 2.982075 0.000000 9 H 3.785286 4.670781 2.701678 0.000000 10 H 3.422611 5.257402 4.462571 2.508839 0.000000 11 H 2.192035 4.478258 5.243433 4.314090 2.542653 12 H 1.092351 2.675164 4.658223 4.875291 4.312412 13 H 2.750284 1.079890 4.061910 5.604877 5.897247 14 H 4.626368 4.062324 1.080607 2.523203 4.635654 15 S 2.159641 3.613780 4.102007 3.580553 3.972283 16 O 2.873957 3.436502 4.445378 4.639288 5.336579 17 O 2.754498 4.060120 3.353968 2.117503 3.109402 18 H 3.477476 1.079409 2.754030 4.974315 5.927910 19 H 4.232714 2.755087 1.082670 3.782440 5.431996 11 12 13 14 15 11 H 0.000000 12 H 2.476886 0.000000 13 H 4.658421 2.497206 0.000000 14 H 5.878876 5.594890 5.142052 0.000000 15 S 3.538855 2.708381 3.999444 4.732574 0.000000 16 O 4.657206 3.071338 3.637205 5.178414 1.437450 17 O 3.752641 3.683211 4.763272 3.685821 1.569035 18 H 5.448628 3.753631 1.800642 3.783771 4.373511 19 H 5.916039 4.961301 3.783807 1.804752 4.694895 16 17 18 19 16 O 0.000000 17 O 2.717209 0.000000 18 H 4.065825 4.621348 0.000000 19 H 4.746318 4.211613 2.152913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053351 1.1304273 0.9507320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1568830084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831610891169E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550053 0.000975716 -0.000269166 2 6 0.000128537 0.001691178 -0.000715878 3 6 0.026753989 0.011546209 -0.014100101 4 6 0.003131945 0.000290942 0.002838263 5 6 0.000337492 -0.003236018 -0.000824804 6 6 0.016591368 0.003352982 -0.020211003 7 6 -0.000636313 0.000056631 0.001459491 8 6 -0.001323469 -0.001180363 0.000721849 9 1 0.000656063 0.000283446 -0.000219884 10 1 -0.002117699 0.000328976 0.000389017 11 1 -0.001697785 0.000730748 0.001113068 12 1 0.000676814 -0.000046883 -0.000875724 13 1 0.000153134 0.000096041 -0.000069579 14 1 0.000223039 -0.000010700 -0.000177977 15 16 -0.007705741 -0.000896301 0.028891803 16 8 -0.004446899 0.000428155 -0.001058622 17 8 -0.029243614 -0.013948224 0.002334716 18 1 -0.000331518 -0.000098512 0.000381345 19 1 -0.000599291 -0.000364021 0.000393187 ------------------------------------------------------------------- Cartesian Forces: Max 0.029243614 RMS 0.008128838 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826595 0.807779 0.699107 2 6 0 -1.466151 0.008335 -0.378006 3 6 0 -0.787713 -1.318755 -0.608076 4 6 0 -0.416562 -2.050040 0.619700 5 6 0 0.166485 -1.306766 1.590926 6 6 0 0.313200 0.122114 1.362287 7 6 0 -1.170652 2.070773 0.981372 8 6 0 -2.459406 0.440759 -1.159460 9 1 0 -1.175998 -1.919865 -1.444836 10 1 0 -0.503738 -3.127614 0.645950 11 1 0 0.601949 -1.745510 2.485799 12 1 0 0.806686 0.697139 2.150472 13 1 0 -0.690470 2.658989 1.749257 14 1 0 -2.895834 -0.145148 -1.955646 15 16 0 1.553173 0.123670 -0.366745 16 8 0 1.818169 1.516087 -0.618734 17 8 0 0.613459 -0.871879 -1.171015 18 1 0 -1.947651 2.610134 0.460853 19 1 0 -2.909881 1.419964 -1.057284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486040 0.000000 3 C 2.496475 1.508104 0.000000 4 C 2.888177 2.516736 1.476471 0.000000 5 C 2.500570 2.876053 2.397133 1.354873 0.000000 6 C 1.486297 2.491517 2.677769 2.408785 1.454476 7 C 1.339105 2.487746 3.763228 4.204826 3.683376 8 C 2.501009 1.335745 2.488869 3.680040 4.184944 9 H 3.486920 2.222671 1.101029 2.203633 3.375500 10 H 3.948972 3.436408 2.219278 1.081413 2.158162 11 H 3.428162 3.943905 3.418384 2.147657 1.087623 12 H 2.187763 3.468925 3.770348 3.374403 2.176829 13 H 2.132680 3.486101 4.624816 4.850349 4.060377 14 H 3.498218 2.134596 2.763597 4.050655 4.827558 15 S 2.695801 3.021547 2.760177 3.094826 2.793121 16 O 3.038615 3.621881 3.850592 4.386913 3.947044 17 O 2.896957 2.393411 1.574763 2.378165 2.831471 18 H 2.135887 2.775767 4.233701 4.907819 4.592247 19 H 2.792805 2.130369 3.493704 4.590190 4.890000 6 7 8 9 10 6 C 0.000000 7 C 2.478747 0.000000 8 C 3.761394 2.983453 0.000000 9 H 3.777212 4.670300 2.702058 0.000000 10 H 3.426553 5.251715 4.451676 2.506387 0.000000 11 H 2.198562 4.468717 5.238280 4.317567 2.552999 12 H 1.093351 2.676477 4.657116 4.868879 4.313877 13 H 2.755510 1.079918 4.063289 5.603916 5.893805 14 H 4.623636 4.063574 1.080587 2.523565 4.624449 15 S 2.127696 3.609412 4.102406 3.575848 3.978352 16 O 2.851760 3.435268 4.443688 4.631764 5.343654 17 O 2.737846 4.058944 3.341504 2.091747 3.104485 18 H 3.480556 1.079618 2.755629 4.974734 5.919535 19 H 4.234028 2.757642 1.082687 3.782989 5.419501 11 12 13 14 15 11 H 0.000000 12 H 2.474044 0.000000 13 H 4.648920 2.500261 0.000000 14 H 5.875549 5.592701 5.143260 0.000000 15 S 3.540574 2.687470 3.992399 4.731864 0.000000 16 O 4.664261 3.059784 3.634127 5.173863 1.439634 17 O 3.759741 3.678509 4.763954 3.668640 1.587775 18 H 5.438060 3.755094 1.800799 3.785511 4.373007 19 H 5.908182 4.962363 3.786508 1.804668 4.698519 16 17 18 19 16 O 0.000000 17 O 2.731066 0.000000 18 H 4.067413 4.620248 0.000000 19 H 4.749319 4.204689 2.155721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3071733 1.1346334 0.9527721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4045544075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130809404763E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212255 0.001028474 -0.000653994 2 6 0.000356151 0.001610322 -0.000810338 3 6 0.023466856 0.010076580 -0.012385016 4 6 0.002419491 0.000591279 0.002057062 5 6 0.000638862 -0.002094265 -0.000735274 6 6 0.016820713 0.002948601 -0.020458543 7 6 -0.000622296 -0.000105076 0.001787863 8 6 -0.001478030 -0.001386641 0.000866331 9 1 0.000518796 0.000262154 -0.000170384 10 1 -0.002160671 0.000420590 0.000387812 11 1 -0.001752166 0.000836908 0.001087334 12 1 0.000833834 -0.000002530 -0.001031196 13 1 0.000189150 0.000100208 -0.000082399 14 1 0.000245237 -0.000025755 -0.000186186 15 16 -0.007573443 -0.001316264 0.030785106 16 8 -0.005139152 0.000003991 -0.001353276 17 8 -0.025483830 -0.012383541 -0.000021291 18 1 -0.000403590 -0.000148766 0.000485463 19 1 -0.000663657 -0.000416270 0.000430926 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785106 RMS 0.007718975 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= -0.0008691902 Current lowest Hessian eigenvalue = 0.0001211381 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028869 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826555 0.808771 0.698278 2 6 0 -1.465728 0.009786 -0.378812 3 6 0 -0.767776 -1.310151 -0.618758 4 6 0 -0.414616 -2.049145 0.621461 5 6 0 0.167068 -1.308242 1.590023 6 6 0 0.328908 0.124767 1.343185 7 6 0 -1.171221 2.070557 0.983224 8 6 0 -2.460860 0.439345 -1.158569 9 1 0 -1.171206 -1.917293 -1.446635 10 1 0 -0.527706 -3.123733 0.650463 11 1 0 0.582921 -1.736209 2.498394 12 1 0 0.816794 0.697447 2.138243 13 1 0 -0.688123 2.660077 1.748313 14 1 0 -2.893085 -0.145601 -1.957746 15 16 0 1.550589 0.123096 -0.355661 16 8 0 1.814275 1.515907 -0.619805 17 8 0 0.597298 -0.879800 -1.171932 18 1 0 -1.952601 2.608163 0.466937 19 1 0 -2.917602 1.415194 -1.052314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485612 0.000000 3 C 2.495571 1.512266 0.000000 4 C 2.888473 2.518845 1.486262 0.000000 5 C 2.502847 2.877418 2.398468 1.351076 0.000000 6 C 1.489584 2.489821 2.666632 2.408237 1.463092 7 C 1.338690 2.487700 3.762752 4.204196 3.684495 8 C 2.501061 1.335226 2.493725 3.680788 4.185071 9 H 3.485809 2.222752 1.103067 2.206090 3.373902 10 H 3.944133 3.429028 2.226574 1.080912 2.159049 11 H 3.421106 3.940022 3.423820 2.148461 1.086842 12 H 2.187805 3.466750 3.760634 3.370574 2.178412 13 H 2.132855 3.486168 4.622995 4.849883 4.062507 14 H 3.497976 2.134134 2.768756 4.051987 4.827312 15 S 2.689192 3.018533 2.738290 3.087949 2.783621 16 O 3.035023 3.617305 3.828001 4.383867 3.946194 17 O 2.894187 2.382537 1.534481 2.368036 2.827907 18 H 2.135254 2.775589 4.235060 4.907116 4.592662 19 H 2.793707 2.129956 3.498176 4.590000 4.890219 6 7 8 9 10 6 C 0.000000 7 C 2.483154 0.000000 8 C 3.760390 2.985179 0.000000 9 H 3.768746 4.669813 2.701838 0.000000 10 H 3.430219 5.244567 4.439054 2.503480 0.000000 11 H 2.205054 4.456929 5.231731 4.321228 2.563896 12 H 1.094584 2.678004 4.656028 4.862136 4.315390 13 H 2.761572 1.079944 4.064998 5.602979 5.889267 14 H 4.620658 4.065154 1.080585 2.522894 4.611621 15 S 2.092506 3.604645 4.103218 3.572335 3.984155 16 O 2.827528 3.433732 4.441399 4.624241 5.350207 17 O 2.721581 4.059182 3.330564 2.068685 3.101933 18 H 3.484300 1.079874 2.757601 4.975146 5.909199 19 H 4.235970 2.760935 1.082675 3.782969 5.404897 11 12 13 14 15 11 H 0.000000 12 H 2.471252 0.000000 13 H 4.637403 2.503745 0.000000 14 H 5.871102 5.590265 5.144760 0.000000 15 S 3.541048 2.662309 3.984321 4.731291 0.000000 16 O 4.670723 3.044943 3.630304 5.168165 1.441952 17 O 3.768943 3.673302 4.765593 3.652305 1.606506 18 H 5.424874 3.756814 1.800979 3.787718 4.373164 19 H 5.898519 4.963923 3.789964 1.804574 4.703145 16 17 18 19 16 O 0.000000 17 O 2.743226 0.000000 18 H 4.069814 4.621013 0.000000 19 H 4.752669 4.199504 2.159288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094467 1.1387332 0.9548184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6542895905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173820822300E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337516 0.001041509 -0.001095199 2 6 0.000563748 0.001437038 -0.000872508 3 6 0.017748924 0.007645978 -0.009700660 4 6 0.001474849 0.000983845 0.001319899 5 6 0.000830278 -0.000735691 -0.000826223 6 6 0.015968525 0.002436405 -0.019440326 7 6 -0.000572405 -0.000339247 0.002110428 8 6 -0.001603732 -0.001563909 0.000991346 9 1 0.000328385 0.000205009 -0.000114241 10 1 -0.002041600 0.000501098 0.000387189 11 1 -0.001678449 0.000911019 0.000951370 12 1 0.000942702 0.000050466 -0.001120535 13 1 0.000221229 0.000090322 -0.000087242 14 1 0.000242308 -0.000046636 -0.000174531 15 16 -0.006725200 -0.001840400 0.031056066 16 8 -0.005775841 -0.000579159 -0.001650066 17 8 -0.019105497 -0.009543743 -0.002773914 18 1 -0.000466273 -0.000204192 0.000594968 19 1 -0.000689469 -0.000449711 0.000444180 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056066 RMS 0.006826250 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005887668 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825809 0.809951 0.696778 2 6 0 -1.465033 0.011264 -0.379819 3 6 0 -0.751256 -1.302959 -0.628170 4 6 0 -0.413477 -2.047612 0.622766 5 6 0 0.167907 -1.308398 1.588762 6 6 0 0.346013 0.127351 1.322354 7 6 0 -1.171820 2.069997 0.985779 8 6 0 -2.462719 0.437497 -1.157385 9 1 0 -1.168187 -1.915174 -1.448013 10 1 0 -0.553578 -3.118448 0.655883 11 1 0 0.562313 -1.724614 2.511111 12 1 0 0.829686 0.698492 2.123133 13 1 0 -0.684939 2.661141 1.747244 14 1 0 -2.890098 -0.146472 -1.959916 15 16 0 1.548055 0.122165 -0.342747 16 8 0 1.809140 1.515172 -0.621329 17 8 0 0.584089 -0.886470 -1.175300 18 1 0 -1.959266 2.605125 0.475565 19 1 0 -2.926811 1.409309 -1.046455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485115 0.000000 3 C 2.495081 1.516027 0.000000 4 C 2.888107 2.519905 1.494471 0.000000 5 C 2.504099 2.878075 2.399933 1.348181 0.000000 6 C 1.493472 2.488124 2.655999 2.407636 1.471078 7 C 1.338268 2.487813 3.762783 4.202567 3.684021 8 C 2.501222 1.334789 2.497671 3.680231 4.184456 9 H 3.484775 2.222683 1.104890 2.207998 3.372733 10 H 3.938033 3.420312 2.232459 1.080470 2.160343 11 H 3.412141 3.934575 3.429044 2.149963 1.086056 12 H 2.188053 3.464504 3.751646 3.367142 2.179705 13 H 2.133126 3.486372 4.621804 4.848762 4.063213 14 H 3.497721 2.133634 2.772301 4.051941 4.826446 15 S 2.681211 3.015356 2.720160 3.080220 2.771650 16 O 3.029472 3.611132 3.807562 4.379638 3.943437 17 O 2.893153 2.374367 1.501985 2.361446 2.826883 18 H 2.134552 2.775620 4.236819 4.905007 4.591268 19 H 2.795049 2.129725 3.502057 4.588404 4.889538 6 7 8 9 10 6 C 0.000000 7 C 2.488167 0.000000 8 C 3.759558 2.987411 0.000000 9 H 3.760272 4.669577 2.700989 0.000000 10 H 3.433461 5.235553 4.424648 2.500399 0.000000 11 H 2.211266 4.442176 5.223352 4.324998 2.574851 12 H 1.096078 2.679669 4.655088 4.855495 4.316859 13 H 2.768300 1.079969 4.067181 5.602308 5.883194 14 H 4.617433 4.067226 1.080615 2.520978 4.597214 15 S 2.053653 3.599549 4.104800 3.570761 3.989448 16 O 2.800838 3.431727 4.438189 4.616834 5.355758 17 O 2.706065 4.061302 3.322086 2.050140 3.103102 18 H 3.488658 1.080163 2.760181 4.975848 5.896420 19 H 4.238639 2.765227 1.082638 3.782353 5.388022 11 12 13 14 15 11 H 0.000000 12 H 2.468493 0.000000 13 H 4.623199 2.507463 0.000000 14 H 5.865130 5.587668 5.146692 0.000000 15 S 3.539319 2.632256 3.975012 4.731237 0.000000 16 O 4.675785 3.026280 3.625440 5.160979 1.444383 17 O 3.780553 3.667708 4.768358 3.637746 1.624721 18 H 5.408183 3.758720 1.801170 3.790686 4.374475 19 H 5.886573 4.966167 3.794447 1.804498 4.709180 16 17 18 19 16 O 0.000000 17 O 2.752366 0.000000 18 H 4.073335 4.624419 0.000000 19 H 4.756172 4.196859 2.163947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123193 1.1426028 0.9568682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8990220658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000431 0.000104 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210057591016E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002697 0.001027363 -0.001545706 2 6 0.000681487 0.001187082 -0.000899870 3 6 0.011225563 0.004901946 -0.006804328 4 6 0.000419116 0.001402345 0.000765662 5 6 0.000869278 0.000609957 -0.001075659 6 6 0.014013349 0.001970855 -0.017106028 7 6 -0.000493857 -0.000624817 0.002400590 8 6 -0.001704745 -0.001674911 0.001087589 9 1 0.000135044 0.000127200 -0.000064309 10 1 -0.001770514 0.000549904 0.000393865 11 1 -0.001467805 0.000932045 0.000719861 12 1 0.000956715 0.000104074 -0.001095820 13 1 0.000242476 0.000063485 -0.000078636 14 1 0.000203157 -0.000073103 -0.000135988 15 16 -0.005001577 -0.002456688 0.029456831 16 8 -0.006307509 -0.001216856 -0.001936592 17 8 -0.011835156 -0.006119919 -0.005199985 18 1 -0.000504677 -0.000257302 0.000696046 19 1 -0.000663038 -0.000452660 0.000422477 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456831 RMS 0.005733942 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 = 0.000006614 at pt 33 Maximum DWI gradient std dev = 0.006680091 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823992 0.811380 0.694317 2 6 0 -1.464072 0.012710 -0.381101 3 6 0 -0.739291 -1.297635 -0.636102 4 6 0 -0.413532 -2.045153 0.623700 5 6 0 0.168900 -1.306826 1.586828 6 6 0 0.363843 0.130020 1.300620 7 6 0 -1.172442 2.068898 0.989318 8 6 0 -2.465155 0.435108 -1.155803 9 1 0 -1.167201 -1.913818 -1.449071 10 1 0 -0.580331 -3.111618 0.662694 11 1 0 0.541314 -1.710629 2.522855 12 1 0 0.844804 0.700532 2.105854 13 1 0 -0.680755 2.661895 1.746274 14 1 0 -2.887391 -0.148044 -1.961734 15 16 0 1.546041 0.120654 -0.328063 16 8 0 1.802294 1.513624 -0.623524 17 8 0 0.574890 -0.891220 -1.181501 18 1 0 -1.968004 2.600687 0.487642 19 1 0 -2.937390 1.402325 -1.039831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484621 0.000000 3 C 2.495021 1.518992 0.000000 4 C 2.886735 2.519535 1.500667 0.000000 5 C 2.503838 2.877589 2.401314 1.346094 0.000000 6 C 1.497601 2.486609 2.646884 2.407054 1.477986 7 C 1.337833 2.488173 3.763397 4.199409 3.681268 8 C 2.501588 1.334448 2.500219 3.677972 4.182655 9 H 3.484050 2.222657 1.106213 2.209444 3.371985 10 H 3.930684 3.410562 2.236665 1.080134 2.161630 11 H 3.401197 3.927395 3.433587 2.151842 1.085309 12 H 2.188517 3.462507 3.744376 3.364369 2.180762 13 H 2.133433 3.486759 4.621365 4.846429 4.061783 14 H 3.497530 2.133092 2.773660 4.050119 4.824518 15 S 2.671969 3.012515 2.707245 3.071889 2.756996 16 O 3.021131 3.602868 3.789854 4.373825 3.938092 17 O 2.893857 2.369619 1.479765 2.359510 2.828639 18 H 2.133799 2.776020 4.239039 4.900890 4.587290 19 H 2.796952 2.129700 3.504914 4.585008 4.887522 6 7 8 9 10 6 C 0.000000 7 C 2.493257 0.000000 8 C 3.759033 2.990305 0.000000 9 H 3.752622 4.669882 2.699656 0.000000 10 H 3.436077 5.224464 4.408941 2.497737 0.000000 11 H 2.216605 4.424197 5.213019 4.328568 2.584773 12 H 1.097820 2.681112 4.654535 4.849792 4.318125 13 H 2.774921 1.079992 4.069978 5.602143 5.875174 14 H 4.614195 4.069962 1.080682 2.517903 4.581803 15 S 2.012533 3.594620 4.107765 3.571753 3.993825 16 O 2.772333 3.429087 4.433694 4.609424 5.359489 17 O 2.692284 4.065454 3.316878 2.037690 3.108980 18 H 3.493228 1.080461 2.763658 4.977238 5.881046 19 H 4.242006 2.770705 1.082573 3.781250 5.369357 11 12 13 14 15 11 H 0.000000 12 H 2.465703 0.000000 13 H 4.606028 2.510692 0.000000 14 H 5.857407 5.585216 5.149206 0.000000 15 S 3.534234 2.598451 3.964770 4.732483 0.000000 16 O 4.678203 3.004565 3.619392 5.152193 1.446834 17 O 3.794049 3.662408 4.772120 3.626081 1.641761 18 H 5.387598 3.760464 1.801364 3.794765 4.377722 19 H 5.872359 4.969190 3.800171 1.804452 4.717038 16 17 18 19 16 O 0.000000 17 O 2.757015 0.000000 18 H 4.078179 4.630957 0.000000 19 H 4.759233 4.197205 2.170013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3158756 1.1459958 0.9589155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1288438674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000473 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239241472127E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567819 0.001000564 -0.001921926 2 6 0.000694120 0.000896889 -0.000922077 3 6 0.006043734 0.002697792 -0.004552554 4 6 -0.000543094 0.001777138 0.000410466 5 6 0.000738024 0.001670822 -0.001343306 6 6 0.011111015 0.001673245 -0.013566793 7 6 -0.000410400 -0.000897040 0.002612307 8 6 -0.001775634 -0.001694395 0.001152489 9 1 0.000010742 0.000059222 -0.000040158 10 1 -0.001403817 0.000550297 0.000392880 11 1 -0.001145612 0.000873088 0.000447923 12 1 0.000838953 0.000148257 -0.000926722 13 1 0.000242241 0.000020590 -0.000050403 14 1 0.000124117 -0.000103089 -0.000070154 15 16 -0.002450284 -0.003137660 0.025874020 16 8 -0.006637392 -0.001778730 -0.002212559 17 8 -0.005921739 -0.003044116 -0.006414974 18 1 -0.000499311 -0.000294324 0.000764351 19 1 -0.000583481 -0.000418549 0.000367190 ------------------------------------------------------------------- Cartesian Forces: Max 0.025874020 RMS 0.004662117 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 = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006760463 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04844 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820937 0.813127 0.690656 2 6 0 -1.462859 0.014066 -0.382805 3 6 0 -0.731312 -1.293947 -0.643009 4 6 0 -0.415080 -2.041452 0.624308 5 6 0 0.169817 -1.303308 1.584075 6 6 0 0.380931 0.133062 1.279919 7 6 0 -1.173110 2.067099 0.994123 8 6 0 -2.468370 0.432091 -1.153696 9 1 0 -1.167460 -1.913187 -1.450292 10 1 0 -0.606550 -3.103238 0.670961 11 1 0 0.521798 -1.694976 2.532323 12 1 0 0.860173 0.703780 2.088594 13 1 0 -0.675690 2.661849 1.745976 14 1 0 -2.885944 -0.150690 -1.962445 15 16 0 1.545354 0.118258 -0.312272 16 8 0 1.793298 1.511011 -0.626717 17 8 0 0.569558 -0.893720 -1.190064 18 1 0 -1.978757 2.594783 0.503747 19 1 0 -2.948883 1.394500 -1.032716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484211 0.000000 3 C 2.495286 1.521107 0.000000 4 C 2.884050 2.517394 1.504945 0.000000 5 C 2.501816 2.875712 2.402504 1.344661 0.000000 6 C 1.501401 2.485633 2.640282 2.406651 1.483320 7 C 1.337372 2.488942 3.764574 4.194230 3.675750 8 C 2.502171 1.334193 2.501476 3.673652 4.179358 9 H 3.483751 2.222857 1.106973 2.210542 3.371594 10 H 3.922278 3.400187 2.239557 1.079920 2.162469 11 H 3.388990 3.918885 3.437127 2.153673 1.084652 12 H 2.189137 3.461214 3.739705 3.362545 2.181635 13 H 2.133676 3.487420 4.621544 4.842220 4.057531 14 H 3.497448 2.132504 2.773154 4.046163 4.821203 15 S 2.662338 3.010843 2.699429 3.063468 2.740271 16 O 3.009441 3.592060 3.773819 4.366004 3.929844 17 O 2.895498 2.367796 1.466871 2.361937 2.832561 18 H 2.133022 2.777090 4.241862 4.894313 4.580239 19 H 2.799314 2.129847 3.506742 4.579482 4.883856 6 7 8 9 10 6 C 0.000000 7 C 2.497443 0.000000 8 C 3.759044 2.994007 0.000000 9 H 3.746825 4.670961 2.698271 0.000000 10 H 3.437962 5.211316 4.392527 2.496108 0.000000 11 H 2.220379 4.403633 5.201179 4.331563 2.592497 12 H 1.099704 2.681557 4.654617 4.845981 4.319068 13 H 2.780004 1.080017 4.073526 5.602582 5.864867 14 H 4.611497 4.073534 1.080776 2.514335 4.565961 15 S 1.972606 3.590919 4.112964 3.575083 3.996933 16 O 2.743863 3.425774 4.427594 4.601031 5.360460 17 O 2.681543 4.071119 3.314831 2.030827 3.119072 18 H 3.497233 1.080734 2.768407 4.979786 5.863306 19 H 4.245841 2.777379 1.082478 3.780031 5.349644 11 12 13 14 15 11 H 0.000000 12 H 2.462808 0.000000 13 H 4.586310 2.512031 0.000000 14 H 5.848116 5.583407 5.152473 0.000000 15 S 3.525224 2.564463 3.954653 4.736222 0.000000 16 O 4.677028 2.982492 3.612479 5.142054 1.449176 17 O 3.807946 3.658697 4.776300 3.617894 1.657346 18 H 5.363761 3.761271 1.801559 3.800357 4.383883 19 H 5.856620 4.972784 3.807192 1.804430 4.727156 16 17 18 19 16 O 0.000000 17 O 2.756380 0.000000 18 H 4.084227 4.640319 0.000000 19 H 4.760954 4.200016 2.177738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200558 1.1486370 0.9610008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3408071210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262037494487E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001783419 0.000967153 -0.002100427 2 6 0.000655344 0.000652896 -0.000978160 3 6 0.003163432 0.001474836 -0.003237931 4 6 -0.001175607 0.002044270 0.000156936 5 6 0.000447260 0.002222796 -0.001410863 6 6 0.007730318 0.001538781 -0.009323506 7 6 -0.000369841 -0.001059889 0.002688450 8 6 -0.001805101 -0.001630096 0.001188358 9 1 -0.000011370 0.000024786 -0.000052786 10 1 -0.001029109 0.000508412 0.000351597 11 1 -0.000788899 0.000723117 0.000214557 12 1 0.000604267 0.000173609 -0.000645691 13 1 0.000209601 -0.000031732 0.000001275 14 1 0.000018790 -0.000131838 0.000010340 15 16 0.000490972 -0.003762561 0.020682203 16 8 -0.006639120 -0.002182080 -0.002494279 17 8 -0.002374583 -0.000878992 -0.006119196 18 1 -0.000436565 -0.000297540 0.000770712 19 1 -0.000473209 -0.000355930 0.000298411 ------------------------------------------------------------------- Cartesian Forces: Max 0.020682203 RMS 0.003643030 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007043137 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35258 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816874 0.815294 0.685732 2 6 0 -1.461312 0.015449 -0.385239 3 6 0 -0.725413 -1.290938 -0.649823 4 6 0 -0.418132 -2.036146 0.624464 5 6 0 0.170228 -1.297968 1.580749 6 6 0 0.395649 0.136821 1.262547 7 6 0 -1.173998 2.064557 1.000513 8 6 0 -2.472691 0.428316 -1.150856 9 1 0 -1.167231 -1.912711 -1.452590 10 1 0 -0.631425 -3.093224 0.679899 11 1 0 0.505000 -1.679143 2.538868 12 1 0 0.873067 0.708385 2.074162 13 1 0 -0.670375 2.660315 1.747461 14 1 0 -2.887046 -0.154884 -1.961086 15 16 0 1.546981 0.114594 -0.296314 16 8 0 1.781719 1.507008 -0.631511 17 8 0 0.567169 -0.894000 -1.199898 18 1 0 -1.990969 2.587850 0.523920 19 1 0 -2.961055 1.386022 -1.025101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483924 0.000000 3 C 2.495654 1.522563 0.000000 4 C 2.879836 2.513318 1.507834 0.000000 5 C 2.498260 2.872646 2.403680 1.343710 0.000000 6 C 1.504411 2.485605 2.636747 2.406486 1.486838 7 C 1.336893 2.490322 3.766190 4.186706 3.667450 8 C 2.502905 1.333984 2.501969 3.666953 4.174535 9 H 3.483846 2.223403 1.107357 2.211456 3.371625 10 H 3.912920 3.389260 2.241702 1.079806 2.162666 11 H 3.376934 3.910042 3.439821 2.155126 1.084140 12 H 2.189765 3.460946 3.737985 3.361737 2.182405 13 H 2.133737 3.488454 4.621948 4.835441 4.049989 14 H 3.497499 2.131906 2.771765 4.039771 4.816447 15 S 2.653903 3.011239 2.695230 3.055354 2.722893 16 O 2.994375 3.578079 3.756934 4.355543 3.919042 17 O 2.897044 2.367594 1.459765 2.367196 2.837738 18 H 2.132285 2.779273 4.245504 4.885209 4.570256 19 H 2.801819 2.130052 3.507854 4.571515 4.878441 6 7 8 9 10 6 C 0.000000 7 C 2.499724 0.000000 8 C 3.759900 2.998712 0.000000 9 H 3.743680 4.672946 2.697347 0.000000 10 H 3.439120 5.196142 4.375291 2.495638 0.000000 11 H 2.222314 4.381879 5.188650 4.333895 2.597470 12 H 1.101515 2.680001 4.655457 4.844682 4.319688 13 H 2.782009 1.080044 4.078039 5.603549 5.851873 14 H 4.610096 4.078176 1.080873 2.511232 4.549337 15 S 1.938068 3.589964 4.121458 3.579649 3.998567 16 O 2.717730 3.422079 4.419648 4.589657 5.357723 17 O 2.675004 4.077565 3.315369 2.027257 3.131590 18 H 3.499865 1.080933 2.774980 4.983993 5.843569 19 H 4.249858 2.785155 1.082365 3.779179 5.328963 11 12 13 14 15 11 H 0.000000 12 H 2.460024 0.000000 13 H 4.564946 2.509777 0.000000 14 H 5.837716 5.582733 5.156772 0.000000 15 S 3.513044 2.534937 3.946439 4.743909 0.000000 16 O 4.672567 2.963801 3.605883 5.130986 1.451301 17 O 3.820823 3.657962 4.780335 3.613488 1.671454 18 H 5.338268 3.760099 1.801741 3.807992 4.393958 19 H 5.840432 4.976456 3.815513 1.804422 4.740257 16 17 18 19 16 O 0.000000 17 O 2.750097 0.000000 18 H 4.091016 4.651763 0.000000 19 H 4.760615 4.204452 2.187447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3246991 1.1502261 0.9631809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5365060738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000524 0.000096 0.000305 Rot= 1.000000 0.000051 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279177301511E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.07D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001559204 0.000923597 -0.001963509 2 6 0.000613059 0.000555472 -0.001058814 3 6 0.001938690 0.001051507 -0.002501893 4 6 -0.001362256 0.002131966 -0.000093865 5 6 0.000027579 0.002205702 -0.001146221 6 6 0.004543857 0.001420064 -0.005241782 7 6 -0.000420253 -0.001048264 0.002583098 8 6 -0.001788200 -0.001496519 0.001194037 9 1 0.000032920 0.000026622 -0.000086591 10 1 -0.000701670 0.000441185 0.000253608 11 1 -0.000490338 0.000508447 0.000069272 12 1 0.000331519 0.000172450 -0.000347714 13 1 0.000139667 -0.000081730 0.000073510 14 1 -0.000083541 -0.000151899 0.000084521 15 16 0.003036294 -0.004086275 0.014808093 16 8 -0.006188582 -0.002421365 -0.002784656 17 8 -0.000499354 0.000390737 -0.004773875 18 1 -0.000322603 -0.000256513 0.000693634 19 1 -0.000365990 -0.000285186 0.000239147 ------------------------------------------------------------------- Cartesian Forces: Max 0.014808093 RMS 0.002715872 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 = 0.000001965 at pt 33 Maximum DWI gradient std dev = 0.008023833 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65642 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812526 0.817972 0.680009 2 6 0 -1.459279 0.017306 -0.388730 3 6 0 -0.719934 -1.287427 -0.657108 4 6 0 -0.422274 -2.029091 0.623786 5 6 0 0.169377 -1.291451 1.577635 6 6 0 0.406534 0.141295 1.250535 7 6 0 -1.175537 2.061479 1.008640 8 6 0 -2.478511 0.423722 -1.147036 9 1 0 -1.164762 -1.911316 -1.456869 10 1 0 -0.653937 -3.081773 0.687483 11 1 0 0.490799 -1.665354 2.542780 12 1 0 0.881156 0.714102 2.064848 13 1 0 -0.666447 2.656585 1.752440 14 1 0 -2.891865 -0.161005 -1.956778 15 16 0 1.551636 0.109472 -0.281441 16 8 0 1.767641 1.501255 -0.638792 17 8 0 0.567447 -0.892246 -1.209501 18 1 0 -2.003285 2.581084 0.546692 19 1 0 -2.974137 1.376938 -1.016608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483765 0.000000 3 C 2.495829 1.523479 0.000000 4 C 2.874234 2.507651 1.509754 0.000000 5 C 2.493899 2.869140 2.405196 1.343128 0.000000 6 C 1.506485 2.486729 2.636149 2.406307 1.488623 7 C 1.336445 2.492347 3.767952 4.177114 3.657143 8 C 2.503804 1.333805 2.502130 3.657898 4.168569 9 H 3.484154 2.224240 1.107577 2.212303 3.372295 10 H 3.902975 3.378032 2.243202 1.079752 2.162283 11 H 3.366820 3.902294 3.442090 2.156048 1.083798 12 H 2.190234 3.461677 3.738804 3.361651 2.183174 13 H 2.133529 3.489840 4.622123 4.825872 4.039326 14 H 3.497813 2.131402 2.770425 4.030874 4.810530 15 S 2.648701 3.014235 2.693044 3.047820 2.707284 16 O 2.977142 3.560569 3.736993 4.342024 3.907199 17 O 2.898175 2.368242 1.455561 2.373374 2.843581 18 H 2.131724 2.782788 4.249883 4.874346 4.558491 19 H 2.804196 2.130169 3.508491 4.561132 4.871558 6 7 8 9 10 6 C 0.000000 7 C 2.499714 0.000000 8 C 3.761861 3.004484 0.000000 9 H 3.743290 4.675676 2.697097 0.000000 10 H 3.439446 5.179599 4.356951 2.495828 0.000000 11 H 2.222831 4.361141 5.176464 4.335731 2.599767 12 H 1.102941 2.676003 4.657025 4.845729 4.319990 13 H 2.780267 1.080076 4.083652 5.604793 5.836355 14 H 4.610605 4.083983 1.080948 2.509259 4.531150 15 S 1.912908 3.593342 4.134016 3.583857 3.998426 16 O 2.696602 3.419090 4.410124 4.573169 5.350438 17 O 2.673177 4.084438 3.318664 2.024906 3.143939 18 H 3.500742 1.080995 2.783661 4.989893 5.823101 19 H 4.253903 2.793776 1.082256 3.778925 5.307292 11 12 13 14 15 11 H 0.000000 12 H 2.458171 0.000000 13 H 4.543459 2.503182 0.000000 14 H 5.826792 5.583456 5.162325 0.000000 15 S 3.500229 2.513999 3.942632 4.756534 0.000000 16 O 4.666920 2.952141 3.602439 5.119687 1.453072 17 O 3.831864 3.660618 4.784328 3.613860 1.683259 18 H 5.313855 3.756384 1.801850 3.817851 4.408189 19 H 5.824994 4.979760 3.824991 1.804427 4.757053 16 17 18 19 16 O 0.000000 17 O 2.737704 0.000000 18 H 4.097717 4.664429 0.000000 19 H 4.758430 4.210608 2.199188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295030 1.1503748 0.9653733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7068513362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291713328419E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063409 0.000865364 -0.001508201 2 6 0.000557595 0.000629142 -0.001086289 3 6 0.001457540 0.001042329 -0.001959257 4 6 -0.001179179 0.001971197 -0.000345017 5 6 -0.000439490 0.001768378 -0.000665538 6 6 0.002222910 0.001174005 -0.002297465 7 6 -0.000552224 -0.000884459 0.002299446 8 6 -0.001706987 -0.001296706 0.001176072 9 1 0.000082951 0.000052322 -0.000113378 10 1 -0.000441745 0.000348405 0.000123990 11 1 -0.000310426 0.000295774 0.000016611 12 1 0.000123704 0.000140044 -0.000135878 13 1 0.000045256 -0.000112718 0.000148611 14 1 -0.000146585 -0.000154090 0.000132526 15 16 0.004320263 -0.003841828 0.009586386 16 8 -0.005239814 -0.002500856 -0.003024160 17 8 0.000630948 0.000911321 -0.003087761 18 1 -0.000199894 -0.000181449 0.000538450 19 1 -0.000288232 -0.000226176 0.000200853 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586386 RMS 0.001992840 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 = 0.000000997 at pt 33 Maximum DWI gradient std dev = 0.008717113 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95977 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808797 0.821148 0.674635 2 6 0 -1.456708 0.020254 -0.393174 3 6 0 -0.714049 -1.282536 -0.664717 4 6 0 -0.426691 -2.020966 0.621853 5 6 0 0.166447 -1.284923 1.575578 6 6 0 0.413225 0.145841 1.244063 7 6 0 -1.178262 2.058346 1.018112 8 6 0 -2.485877 0.418584 -1.142063 9 1 0 -1.159445 -1.907780 -1.463345 10 1 0 -0.672537 -3.070037 0.691206 11 1 0 0.477348 -1.655260 2.545315 12 1 0 0.884389 0.719810 2.060721 13 1 0 -0.666229 2.650694 1.762144 14 1 0 -2.900214 -0.168745 -1.949481 15 16 0 1.558783 0.103436 -0.268744 16 8 0 1.752504 1.493723 -0.649203 17 8 0 0.570809 -0.889270 -1.217193 18 1 0 -2.014098 2.575839 0.568708 19 1 0 -2.988657 1.367256 -1.006675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483725 0.000000 3 C 2.495662 1.523988 0.000000 4 C 2.868171 2.501558 1.510998 0.000000 5 C 2.489646 2.866026 2.407115 1.342819 0.000000 6 C 1.507855 2.488568 2.637129 2.405755 1.489258 7 C 1.336090 2.494610 3.769469 4.166853 3.646431 8 C 2.505004 1.333676 2.502208 3.647335 4.162011 9 H 3.484388 2.225071 1.107752 2.213095 3.373573 10 H 3.893606 3.367596 2.243972 1.079722 2.161629 11 H 3.359496 3.896491 3.444220 2.156556 1.083604 12 H 2.190521 3.462905 3.740642 3.361714 2.183978 13 H 2.133128 3.491342 4.621930 4.814774 4.027063 14 H 3.498557 2.131084 2.769561 4.020049 4.803780 15 S 2.647737 3.019203 2.691371 3.041111 2.695861 16 O 2.960602 3.540579 3.713723 4.326374 3.896935 17 O 2.899631 2.370035 1.452842 2.378620 2.849495 18 H 2.131410 2.786919 4.254236 4.863466 4.546872 19 H 2.806568 2.130180 3.508871 4.549266 4.863822 6 7 8 9 10 6 C 0.000000 7 C 2.498312 0.000000 8 C 3.764676 3.010819 0.000000 9 H 3.744424 4.678475 2.697149 0.000000 10 H 3.438954 5.163617 4.338151 2.495999 0.000000 11 H 2.222911 4.343301 5.165103 4.337305 2.600298 12 H 1.103795 2.670813 4.659104 4.847734 4.320015 13 H 2.776313 1.080110 4.089969 5.605954 5.820112 14 H 4.612653 4.090435 1.080997 2.508156 4.511460 15 S 1.898074 3.601261 4.149853 3.586199 3.996402 16 O 2.682333 3.418790 4.400307 4.551098 5.339047 17 O 2.674710 4.091977 3.325576 2.022803 3.153355 18 H 3.500413 1.080918 2.793396 4.996249 5.804370 19 H 4.257990 2.802658 1.082172 3.778945 5.285526 11 12 13 14 15 11 H 0.000000 12 H 2.457940 0.000000 13 H 4.523535 2.494369 0.000000 14 H 5.815569 5.585200 5.168760 0.000000 15 S 3.490192 2.502225 3.945086 4.773009 0.000000 16 O 4.663374 2.948941 3.606029 5.109041 1.454364 17 O 3.840826 3.664995 4.789369 3.619862 1.691483 18 H 5.293059 3.751289 1.801843 3.828736 4.424882 19 H 5.810803 4.982829 3.835001 1.804441 4.777132 16 17 18 19 16 O 0.000000 17 O 2.719866 0.000000 18 H 4.103848 4.677410 0.000000 19 H 4.756299 4.219719 2.211847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340979 1.1489732 0.9673185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8371415142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301011230902E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604021 0.000788326 -0.000941420 2 6 0.000477198 0.000750985 -0.000991193 3 6 0.001217989 0.001099762 -0.001508555 4 6 -0.000867807 0.001596252 -0.000531734 5 6 -0.000800709 0.001224242 -0.000272702 6 6 0.000962087 0.000835111 -0.000816836 7 6 -0.000678758 -0.000668761 0.001926115 8 6 -0.001521464 -0.001053568 0.001157517 9 1 0.000103887 0.000080803 -0.000119909 10 1 -0.000263638 0.000240728 0.000015285 11 1 -0.000239866 0.000153871 0.000011742 12 1 0.000024950 0.000090217 -0.000036194 13 1 -0.000039395 -0.000116247 0.000192451 14 1 -0.000153384 -0.000134813 0.000148056 15 16 0.004174358 -0.003027021 0.005991522 16 8 -0.003967842 -0.002395656 -0.003106841 17 8 0.001331125 0.000829672 -0.001662820 18 1 -0.000123710 -0.000105915 0.000362605 19 1 -0.000239042 -0.000187989 0.000182911 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991522 RMS 0.001484327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008809149 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26332 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806031 0.824762 0.670539 2 6 0 -1.453625 0.024472 -0.397985 3 6 0 -0.707588 -1.276219 -0.672391 4 6 0 -0.430904 -2.012913 0.618531 5 6 0 0.161190 -1.279213 1.574503 6 6 0 0.416815 0.149837 1.241183 7 6 0 -1.182453 2.055524 1.028312 8 6 0 -2.494273 0.413353 -1.135773 9 1 0 -1.152121 -1.901629 -1.471601 10 1 0 -0.687056 -3.059342 0.690263 11 1 0 0.462346 -1.648400 2.547621 12 1 0 0.884806 0.724262 2.059887 13 1 0 -0.670776 2.643639 1.775978 14 1 0 -2.910403 -0.177082 -1.940039 15 16 0 1.566877 0.097591 -0.258184 16 8 0 1.738364 1.484865 -0.662734 17 8 0 0.577294 -0.886550 -1.222180 18 1 0 -2.023323 2.572212 0.587718 19 1 0 -3.004880 1.356921 -0.994570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483774 0.000000 3 C 2.495450 1.524357 0.000000 4 C 2.862835 2.496036 1.511870 0.000000 5 C 2.485835 2.863203 2.409008 1.342674 0.000000 6 C 1.508811 2.490208 2.638121 2.404956 1.489507 7 C 1.335841 2.496604 3.770729 4.157514 3.636506 8 C 2.506428 1.333608 2.502323 3.636185 4.154740 9 H 3.484501 2.225628 1.107919 2.213863 3.375047 10 H 3.885975 3.358842 2.244276 1.079710 2.161079 11 H 3.353915 3.891791 3.446120 2.156885 1.083491 12 H 2.190735 3.463972 3.742057 3.361656 2.184750 13 H 2.132746 3.492707 4.621812 4.804238 4.015162 14 H 3.499598 2.130905 2.769011 4.008050 4.795975 15 S 2.649904 3.024619 2.689259 3.035454 2.688919 16 O 2.947423 3.520175 3.688680 4.310663 3.890094 17 O 2.902509 2.373581 1.450873 2.381884 2.854604 18 H 2.131254 2.790546 4.257869 4.853877 4.536443 19 H 2.809042 2.130194 3.509241 4.536874 4.855238 6 7 8 9 10 6 C 0.000000 7 C 2.496921 0.000000 8 C 3.767466 3.016763 0.000000 9 H 3.745567 4.680763 2.696905 0.000000 10 H 3.438150 5.149908 4.319729 2.496045 0.000000 11 H 2.223176 4.328131 5.153622 4.338753 2.600319 12 H 1.104200 2.666452 4.661233 4.849308 4.319986 13 H 2.772708 1.080138 4.096048 5.606953 5.805432 14 H 4.614914 4.096516 1.081028 2.507000 4.491011 15 S 1.890363 3.612117 4.166870 3.586393 3.993243 16 O 2.674639 3.422932 4.391711 4.525209 5.325700 17 O 2.677314 4.100880 3.336425 2.020761 3.158646 18 H 3.499884 1.080811 2.802300 5.001504 5.788827 19 H 4.261882 2.810931 1.082118 3.778680 5.264442 11 12 13 14 15 11 H 0.000000 12 H 2.458838 0.000000 13 H 4.505663 2.486855 0.000000 14 H 5.803387 5.587078 5.175053 0.000000 15 S 3.484396 2.496276 3.953134 4.790627 0.000000 16 O 4.663899 2.952922 3.618568 5.099471 1.455196 17 O 3.847730 3.668957 4.796755 3.630797 1.696200 18 H 5.275731 3.746921 1.801790 3.838630 4.441715 19 H 5.796613 4.985943 3.844427 1.804440 4.798868 16 17 18 19 16 O 0.000000 17 O 2.699013 0.000000 18 H 4.110504 4.690625 0.000000 19 H 4.756559 4.232840 2.223515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383247 1.1464226 0.9687841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9246240990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308118374567E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.22D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314326 0.000693475 -0.000492196 2 6 0.000391929 0.000773502 -0.000805470 3 6 0.001018910 0.001032476 -0.001166705 4 6 -0.000633941 0.001165080 -0.000611187 5 6 -0.000958529 0.000792599 -0.000117776 6 6 0.000386076 0.000546665 -0.000256464 7 6 -0.000733198 -0.000484633 0.001558512 8 6 -0.001233339 -0.000809756 0.001135439 9 1 0.000098198 0.000094620 -0.000111874 10 1 -0.000161022 0.000153170 -0.000043635 11 1 -0.000213513 0.000084328 0.000007418 12 1 -0.000005508 0.000047391 0.000000847 13 1 -0.000089440 -0.000103194 0.000187810 14 1 -0.000126470 -0.000102846 0.000140077 15 16 0.003309021 -0.001980096 0.003865795 16 8 -0.002686890 -0.002114342 -0.002967847 17 8 0.001610449 0.000435217 -0.000729567 18 1 -0.000092633 -0.000059132 0.000231814 19 1 -0.000194426 -0.000164522 0.000175008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003865795 RMS 0.001112841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951068 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56738 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804093 0.828716 0.667856 2 6 0 -1.450052 0.029546 -0.402624 3 6 0 -0.700767 -1.269097 -0.680133 4 6 0 -0.435131 -2.005614 0.614006 5 6 0 0.154007 -1.274435 1.573640 6 6 0 0.418512 0.153241 1.240021 7 6 0 -1.188089 2.053023 1.038877 8 6 0 -2.502994 0.408337 -1.128052 9 1 0 -1.143969 -1.893354 -1.481196 10 1 0 -0.698970 -3.050120 0.685741 11 1 0 0.445151 -1.643519 2.549745 12 1 0 0.883976 0.727052 2.060821 13 1 0 -0.679370 2.636388 1.792267 14 1 0 -2.920972 -0.184974 -1.929263 15 16 0 1.574760 0.092822 -0.249110 16 8 0 1.726650 1.475313 -0.678885 17 8 0 0.586285 -0.885322 -1.224648 18 1 0 -2.032120 2.569319 0.604068 19 1 0 -3.022228 1.346049 -0.979718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483867 0.000000 3 C 2.495711 1.524767 0.000000 4 C 2.858751 2.491080 1.512553 0.000000 5 C 2.482266 2.859893 2.410427 1.342611 0.000000 6 C 1.509439 2.491007 2.638716 2.404424 1.489806 7 C 1.335678 2.498201 3.772130 4.149698 3.627557 8 C 2.507642 1.333572 2.502486 3.624635 4.146144 9 H 3.484768 2.225883 1.108074 2.214707 3.376363 10 H 3.880301 3.351568 2.244473 1.079698 2.160784 11 H 3.348741 3.886827 3.447525 2.157103 1.083407 12 H 2.190951 3.464500 3.742839 3.361663 2.185440 13 H 2.132495 3.493869 4.622341 4.795428 4.004603 14 H 3.500539 2.130787 2.768567 3.995292 4.786727 15 S 2.653546 3.029366 2.686750 3.031182 2.685209 16 O 2.938786 3.501143 3.663897 4.296711 3.886925 17 O 2.907344 2.378944 1.449235 2.383064 2.858091 18 H 2.131154 2.793327 4.260881 4.845666 4.526992 19 H 2.811095 2.130247 3.509690 4.524010 4.845105 6 7 8 9 10 6 C 0.000000 7 C 2.496157 0.000000 8 C 3.769356 3.021515 0.000000 9 H 3.746321 4.682586 2.696190 0.000000 10 H 3.437660 5.138677 4.301775 2.496347 0.000000 11 H 2.223608 4.314466 5.140804 4.340070 2.600394 12 H 1.104367 2.663836 4.662838 4.850255 4.320137 13 H 2.770621 1.080142 4.100986 5.608028 5.793198 14 H 4.616374 4.101387 1.081047 2.505408 4.470414 15 S 1.886284 3.624173 4.183320 3.585306 3.990223 16 O 2.672322 3.432224 4.385211 4.498008 5.312756 17 O 2.679804 4.111668 3.350601 2.018842 3.160351 18 H 3.499638 1.080744 2.809236 5.005257 5.775989 19 H 4.264824 2.817553 1.082087 3.777972 5.243814 11 12 13 14 15 11 H 0.000000 12 H 2.459923 0.000000 13 H 4.489535 2.482284 0.000000 14 H 5.789616 5.588398 5.180218 0.000000 15 S 3.482023 2.493032 3.964599 4.807462 0.000000 16 O 4.668341 2.962429 3.639179 5.091208 1.455699 17 O 3.852379 3.671875 4.806880 3.645247 1.698683 18 H 5.260279 3.744288 1.801735 3.846291 4.457637 19 H 5.780774 4.988633 3.851994 1.804417 4.820442 16 17 18 19 16 O 0.000000 17 O 2.677851 0.000000 18 H 4.119608 4.704762 0.000000 19 H 4.760153 4.249749 2.232730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422114 1.1432015 0.9696587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9741326834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313601956914E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147994 0.000582298 -0.000218684 2 6 0.000302566 0.000681011 -0.000609993 3 6 0.000806599 0.000847007 -0.000902683 4 6 -0.000510123 0.000802863 -0.000585122 5 6 -0.000924340 0.000505154 -0.000113796 6 6 0.000131147 0.000360333 -0.000074838 7 6 -0.000709877 -0.000364273 0.001226410 8 6 -0.000910023 -0.000591787 0.001065367 9 1 0.000081425 0.000091038 -0.000096054 10 1 -0.000108058 0.000098338 -0.000060626 11 1 -0.000184328 0.000052200 -0.000004838 12 1 -0.000012847 0.000020307 0.000013083 13 1 -0.000104860 -0.000086415 0.000153482 14 1 -0.000094477 -0.000069988 0.000120443 15 16 0.002377036 -0.001047352 0.002577175 16 8 -0.001620737 -0.001735005 -0.002607034 17 8 0.001553562 0.000038900 -0.000199854 18 1 -0.000078030 -0.000039661 0.000154524 19 1 -0.000142628 -0.000144967 0.000163038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607034 RMS 0.000827485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709678 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87177 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802813 0.832834 0.666260 2 6 0 -1.446119 0.034932 -0.406909 3 6 0 -0.693922 -1.261825 -0.687954 4 6 0 -0.439852 -1.999147 0.608692 5 6 0 0.145604 -1.270362 1.572361 6 6 0 0.419101 0.156294 1.239507 7 6 0 -1.195046 2.050580 1.049694 8 6 0 -2.511577 0.403684 -1.119048 9 1 0 -1.135689 -1.883814 -1.491750 10 1 0 -0.710070 -3.042070 0.679286 11 1 0 0.426636 -1.639739 2.551236 12 1 0 0.882514 0.728467 2.062691 13 1 0 -0.690824 2.629217 1.809690 14 1 0 -2.931453 -0.191823 -1.917644 15 16 0 1.582040 0.089477 -0.241056 16 8 0 1.717959 1.465585 -0.696865 17 8 0 0.596952 -0.886032 -1.225042 18 1 0 -2.041541 2.566276 0.619056 19 1 0 -3.039709 1.335008 -0.962214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483975 0.000000 3 C 2.496668 1.525243 0.000000 4 C 2.855727 2.486262 1.513105 0.000000 5 C 2.478699 2.855676 2.411204 1.342589 0.000000 6 C 1.509766 2.490875 2.639127 2.404507 1.490282 7 C 1.335580 2.499513 3.773934 4.143078 3.619279 8 C 2.508260 1.333537 2.502725 3.612580 4.136028 9 H 3.485397 2.225945 1.108203 2.215705 3.377397 10 H 3.876036 3.345075 2.244744 1.079671 2.160719 11 H 3.343397 3.881026 3.448308 2.157187 1.083335 12 H 2.191172 3.464454 3.743322 3.361940 2.186042 13 H 2.132361 3.494867 4.623683 4.788229 3.995329 14 H 3.501084 2.130717 2.768318 3.982069 4.776155 15 S 2.657691 3.033188 2.684351 3.028609 2.683467 16 O 2.934753 3.484570 3.640881 4.285440 3.886784 17 O 2.913909 2.385719 1.447771 2.382555 2.859526 18 H 2.131079 2.795503 4.263651 4.838245 4.517985 19 H 2.812083 2.130280 3.510197 4.510388 4.833037 6 7 8 9 10 6 C 0.000000 7 C 2.495961 0.000000 8 C 3.769994 3.024725 0.000000 9 H 3.746889 4.684220 2.695296 0.000000 10 H 3.437791 5.129082 4.284000 2.497220 0.000000 11 H 2.224056 4.301504 5.126370 4.341218 2.600544 12 H 1.104429 2.662780 4.663560 4.850897 4.320542 13 H 2.769908 1.080118 4.104344 5.609354 5.782878 14 H 4.616817 4.104702 1.081055 2.503794 4.449999 15 S 1.883868 3.636505 4.198487 3.583875 3.988407 16 O 2.674100 3.446489 4.381193 4.471423 5.301704 17 O 2.681805 4.124242 3.367129 2.017113 3.159632 18 H 3.499676 1.080715 2.814026 5.007931 5.764546 19 H 4.266182 2.821808 1.082075 3.777104 5.223079 11 12 13 14 15 11 H 0.000000 12 H 2.460671 0.000000 13 H 4.474661 2.480373 0.000000 14 H 5.774437 5.588948 5.183793 0.000000 15 S 3.481673 2.490963 3.977656 4.823038 0.000000 16 O 4.675544 2.975980 3.665937 5.084716 1.455990 17 O 3.854525 3.673872 4.819226 3.662139 1.700072 18 H 5.245549 3.743223 1.801668 3.851481 4.472657 19 H 5.762726 4.990167 3.856901 1.804379 4.840659 16 17 18 19 16 O 0.000000 17 O 2.658144 0.000000 18 H 4.132434 4.720251 0.000000 19 H 4.766851 4.269356 2.238923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3458800 1.1395706 0.9699155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9914990587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000764 -0.000034 0.000500 Rot= 1.000000 -0.000152 -0.000050 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317754240290E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 0.000049021 0.000460549 -0.000078852 2 6 0.000197148 0.000535270 -0.000449961 3 6 0.000589807 0.000623161 -0.000668481 4 6 -0.000435008 0.000538902 -0.000480980 5 6 -0.000759070 0.000324267 -0.000136638 6 6 0.000026900 0.000243646 -0.000032608 7 6 -0.000624475 -0.000303087 0.000926544 8 6 -0.000614187 -0.000409028 0.000913303 9 1 0.000063381 0.000076385 -0.000074698 10 1 -0.000079597 0.000066533 -0.000054053 11 1 -0.000143490 0.000035741 -0.000016149 12 1 -0.000013130 0.000006531 0.000013276 13 1 -0.000097703 -0.000071729 0.000112102 14 1 -0.000067371 -0.000043035 0.000095977 15 16 0.001620192 -0.000393505 0.001681818 16 8 -0.000843806 -0.001335016 -0.002069184 17 8 0.001286701 -0.000198508 0.000071931 18 1 -0.000065587 -0.000033475 0.000108081 19 1 -0.000089724 -0.000123601 0.000138573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069184 RMS 0.000597674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017040217 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17638 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802078 0.836920 0.665311 2 6 0 -1.442075 0.040317 -0.410948 3 6 0 -0.687343 -1.254737 -0.695734 4 6 0 -0.445406 -1.993233 0.603097 5 6 0 0.136676 -1.266657 1.570474 6 6 0 0.419130 0.159246 1.238999 7 6 0 -1.203317 2.047772 1.060873 8 6 0 -2.519904 0.399422 -1.109192 9 1 0 -1.127531 -1.873732 -1.502833 10 1 0 -0.721700 -3.034604 0.672309 11 1 0 0.407961 -1.636426 2.551877 12 1 0 0.880754 0.729104 2.064815 13 1 0 -0.704435 2.621802 1.827798 14 1 0 -2.941906 -0.197570 -1.905551 15 16 0 1.588813 0.087439 -0.233878 16 8 0 1.712385 1.455963 -0.715796 17 8 0 0.608533 -0.888482 -1.223762 18 1 0 -2.052305 2.562385 0.633885 19 1 0 -3.056669 1.324135 -0.942818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484084 0.000000 3 C 2.498127 1.525742 0.000000 4 C 2.853218 2.481323 1.513562 0.000000 5 C 2.474998 2.850731 2.411399 1.342591 0.000000 6 C 1.509870 2.490091 2.639474 2.405195 1.490924 7 C 1.335524 2.500628 3.776038 4.136872 3.611192 8 C 2.508225 1.333498 2.503092 3.600038 4.124784 9 H 3.486317 2.225923 1.108301 2.216871 3.378162 10 H 3.872365 3.338791 2.245139 1.079621 2.160821 11 H 3.337779 3.874588 3.448529 2.157149 1.083272 12 H 2.191383 3.464010 3.743686 3.362505 2.186570 13 H 2.132302 3.495735 4.625587 4.781792 3.986702 14 H 3.501195 2.130709 2.768449 3.968655 4.764804 15 S 2.662071 3.036422 2.682467 3.027833 2.682902 16 O 2.934824 3.470965 3.620357 4.276972 3.888771 17 O 2.921546 2.393392 1.446461 2.380898 2.858919 18 H 2.131029 2.797299 4.266313 4.830810 4.508924 19 H 2.811874 2.130255 3.510746 4.495940 4.819365 6 7 8 9 10 6 C 0.000000 7 C 2.496116 0.000000 8 C 3.769563 3.026490 0.000000 9 H 3.747373 4.685779 2.694603 0.000000 10 H 3.438505 5.119911 4.266125 2.498713 0.000000 11 H 2.224458 4.288662 5.110822 4.342203 2.600733 12 H 1.104449 2.662731 4.663420 4.851400 4.321161 13 H 2.770065 1.080077 4.106192 5.610877 5.773247 14 H 4.616500 4.106571 1.081052 2.502729 4.429834 15 S 1.882201 3.649010 4.212489 3.582591 3.988333 16 O 2.678657 3.465271 4.379875 4.446506 5.293089 17 O 2.683058 4.138109 3.385105 2.015568 3.157601 18 H 3.499890 1.080707 2.816979 5.009980 5.753110 19 H 4.265966 2.823710 1.082077 3.776446 5.201857 11 12 13 14 15 11 H 0.000000 12 H 2.460995 0.000000 13 H 4.460293 2.480183 0.000000 14 H 5.758522 5.588851 5.185849 0.000000 15 S 3.482320 2.489392 3.991553 4.837678 0.000000 16 O 4.684236 2.991944 3.697306 5.080562 1.456150 17 O 3.854231 3.674974 4.833011 3.680734 1.700953 18 H 5.230833 3.743169 1.801587 3.854539 4.487328 19 H 5.742950 4.990312 3.859178 1.804332 4.859271 16 17 18 19 16 O 0.000000 17 O 2.640632 0.000000 18 H 4.149542 4.737023 0.000000 19 H 4.776273 4.290490 2.242320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495235 1.1355542 0.9695789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9822626899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000807 -0.000043 0.000513 Rot= 1.000000 -0.000170 -0.000049 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320725806167E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-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 -0.000011543 0.000344497 -0.000015784 2 6 0.000079409 0.000383871 -0.000325341 3 6 0.000384713 0.000409867 -0.000442594 4 6 -0.000348826 0.000351519 -0.000334107 5 6 -0.000528399 0.000211388 -0.000127636 6 6 -0.000001878 0.000163365 -0.000037718 7 6 -0.000492613 -0.000275591 0.000650679 8 6 -0.000359408 -0.000262721 0.000684676 9 1 0.000046149 0.000056404 -0.000049369 10 1 -0.000058374 0.000047095 -0.000037776 11 1 -0.000097335 0.000026582 -0.000021031 12 1 -0.000009813 0.000001787 0.000007161 13 1 -0.000078934 -0.000060123 0.000072004 14 1 -0.000043523 -0.000023824 0.000069168 15 16 0.001041252 -0.000029294 0.000980024 16 8 -0.000331981 -0.000952363 -0.001422120 17 8 0.000904296 -0.000260668 0.000172934 18 1 -0.000050862 -0.000031714 0.000075391 19 1 -0.000042328 -0.000100078 0.000101437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422120 RMS 0.000399662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024197536 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48116 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801880 0.840857 0.664651 2 6 0 -1.438210 0.045631 -0.414947 3 6 0 -0.681262 -1.247916 -0.703226 4 6 0 -0.451874 -1.987399 0.597782 5 6 0 0.127795 -1.262806 1.568120 6 6 0 0.419061 0.162427 1.237986 7 6 0 -1.213315 2.044018 1.072913 8 6 0 -2.527963 0.395502 -1.099161 9 1 0 -1.119661 -1.863684 -1.513850 10 1 0 -0.734552 -3.027053 0.665979 11 1 0 0.390024 -1.632794 2.551832 12 1 0 0.879118 0.729804 2.066391 13 1 0 -0.720351 2.613440 1.847002 14 1 0 -2.952303 -0.202523 -1.893480 15 16 0 1.595351 0.086278 -0.227696 16 8 0 1.710114 1.446503 -0.734833 17 8 0 0.620287 -0.892183 -1.221255 18 1 0 -2.065411 2.556803 0.649927 19 1 0 -3.072808 1.313631 -0.922822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484195 0.000000 3 C 2.499722 1.526217 0.000000 4 C 2.850616 2.476225 1.513960 0.000000 5 C 2.471023 2.845512 2.411184 1.342612 0.000000 6 C 1.509860 2.489033 2.639713 2.406271 1.491682 7 C 1.335497 2.501571 3.778172 4.130117 3.602623 8 C 2.507735 1.333461 2.503575 3.587196 4.113079 9 H 3.487320 2.225881 1.108366 2.218160 3.378719 10 H 3.868496 3.332405 2.245638 1.079555 2.161034 11 H 3.331822 3.867988 3.448360 2.157046 1.083210 12 H 2.191565 3.463400 3.743920 3.363263 2.187065 13 H 2.132288 3.496481 4.627663 4.774972 3.977740 14 H 3.501000 2.130755 2.768967 3.955290 4.753302 15 S 2.666906 3.039606 2.681262 3.028642 2.683040 16 O 2.938618 3.460739 3.602718 4.271034 3.892003 17 O 2.929612 2.401466 1.445313 2.378638 2.856663 18 H 2.131009 2.798807 4.268815 4.822447 4.499183 19 H 2.810819 2.130181 3.511301 4.480885 4.804860 6 7 8 9 10 6 C 0.000000 7 C 2.496455 0.000000 8 C 3.768492 3.027178 0.000000 9 H 3.747719 4.687243 2.694291 0.000000 10 H 3.439593 5.109850 4.248049 2.500677 0.000000 11 H 2.224826 4.275143 5.094936 4.343067 2.600975 12 H 1.104456 2.663162 4.662689 4.851744 4.321927 13 H 2.770672 1.080032 4.106895 5.612435 5.762827 14 H 4.615774 4.107373 1.081038 2.502430 4.409900 15 S 1.880872 3.662367 4.225729 3.581596 3.989978 16 O 2.684713 3.488754 4.381624 4.424007 5.286905 17 O 2.683386 4.152900 3.403603 2.014161 3.155140 18 H 3.500207 1.080710 2.818596 5.011695 5.740286 19 H 4.264682 2.823852 1.082087 3.776166 5.180083 11 12 13 14 15 11 H 0.000000 12 H 2.461043 0.000000 13 H 4.445247 2.480830 0.000000 14 H 5.742615 5.588345 5.186760 0.000000 15 S 3.483360 2.487961 4.006669 4.851742 0.000000 16 O 4.693280 3.008500 3.732931 5.079359 1.456219 17 O 3.851975 3.675112 4.847773 3.700124 1.701556 18 H 5.215278 3.743601 1.801495 3.856083 4.502765 19 H 5.722398 4.989385 3.859467 1.804279 4.876608 16 17 18 19 16 O 0.000000 17 O 2.625601 0.000000 18 H 4.171920 4.754976 0.000000 19 H 4.788459 4.312033 2.243628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533634 1.1309628 0.9686909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491392834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000854 -0.000052 0.000538 Rot= 1.000000 -0.000180 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322593843418E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.09D-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 -0.000053098 0.000253988 0.000018641 2 6 -0.000032744 0.000242278 -0.000215746 3 6 0.000201276 0.000217965 -0.000225349 4 6 -0.000219987 0.000206892 -0.000175651 5 6 -0.000279804 0.000135953 -0.000080270 6 6 0.000000585 0.000103394 -0.000046510 7 6 -0.000322361 -0.000257010 0.000386198 8 6 -0.000132101 -0.000144022 0.000407190 9 1 0.000028771 0.000033975 -0.000022508 10 1 -0.000034763 0.000033167 -0.000019735 11 1 -0.000052211 0.000020998 -0.000019744 12 1 -0.000004520 0.000002346 -0.000000434 13 1 -0.000054343 -0.000050455 0.000033108 14 1 -0.000019918 -0.000010705 0.000040808 15 16 0.000566436 0.000106833 0.000410598 16 8 -0.000028341 -0.000596592 -0.000742813 17 8 0.000470915 -0.000193390 0.000148100 18 1 -0.000031537 -0.000030991 0.000048039 19 1 -0.000002255 -0.000074626 0.000056076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742813 RMS 0.000221439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039976684 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78584 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802763 0.844525 0.664295 2 6 0 -1.435005 0.050843 -0.418983 3 6 0 -0.676270 -1.241608 -0.709561 4 6 0 -0.458534 -1.980951 0.593953 5 6 0 0.120106 -1.257633 1.565898 6 6 0 0.419401 0.166767 1.235749 7 6 0 -1.227139 2.037988 1.087561 8 6 0 -2.534937 0.392376 -1.090918 9 1 0 -1.113030 -1.854897 -1.522997 10 1 0 -0.747777 -3.018713 0.662297 11 1 0 0.374656 -1.627023 2.551770 12 1 0 0.878500 0.732520 2.065813 13 1 0 -0.740848 2.602661 1.869257 14 1 0 -2.961180 -0.206548 -1.883520 15 16 0 1.601719 0.085088 -0.223290 16 8 0 1.713068 1.436989 -0.752813 17 8 0 0.630564 -0.896302 -1.218529 18 1 0 -2.084172 2.547282 0.670325 19 1 0 -3.086750 1.304595 -0.905818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484302 0.000000 3 C 2.501087 1.526612 0.000000 4 C 2.847237 2.471382 1.514327 0.000000 5 C 2.466505 2.840816 2.410847 1.342642 0.000000 6 C 1.509835 2.488051 2.639743 2.407356 1.492479 7 C 1.335515 2.502324 3.780060 4.121441 3.592352 8 C 2.507118 1.333414 2.503993 3.575322 4.102494 9 H 3.488180 2.225840 1.108405 2.219400 3.379145 10 H 3.863630 3.326203 2.246154 1.079482 2.161276 11 H 3.325271 3.862057 3.448082 2.156969 1.083138 12 H 2.191676 3.462832 3.743954 3.364069 2.187645 13 H 2.132324 3.497095 4.629565 4.766089 3.966754 14 H 3.500698 2.130805 2.769539 3.943301 4.743162 15 S 2.673217 3.043216 2.680638 3.030025 2.683146 16 O 2.947645 3.455894 3.589664 4.267546 3.895502 17 O 2.937675 2.408928 1.444334 2.376487 2.853798 18 H 2.131062 2.800039 4.271061 4.811801 4.487569 19 H 2.809540 2.130062 3.511707 4.466727 4.791484 6 7 8 9 10 6 C 0.000000 7 C 2.496903 0.000000 8 C 3.767280 3.027234 0.000000 9 H 3.747820 4.688560 2.694207 0.000000 10 H 3.440702 5.097142 4.231221 2.502676 0.000000 11 H 2.225218 4.259338 5.080638 4.343831 2.601301 12 H 1.104471 2.663633 4.661782 4.851854 4.322775 13 H 2.771478 1.079992 4.106915 5.613888 5.749490 14 H 4.614925 4.107574 1.081023 2.502537 4.391880 15 S 1.879719 3.678938 4.237822 3.580873 3.992240 16 O 2.690988 3.520368 4.387605 4.406419 5.283140 17 O 2.682943 4.168833 3.420143 2.012890 3.153087 18 H 3.500633 1.080727 2.819359 5.013279 5.724187 19 H 4.263104 2.823044 1.082083 3.776093 5.159532 11 12 13 14 15 11 H 0.000000 12 H 2.461190 0.000000 13 H 4.427234 2.481602 0.000000 14 H 5.728643 5.587686 5.186990 0.000000 15 S 3.483959 2.486405 4.025487 4.864306 0.000000 16 O 4.701041 3.022819 3.775678 5.082156 1.456169 17 O 3.848974 3.674430 4.863943 3.717338 1.701990 18 H 5.197162 3.744085 1.801395 3.856793 4.521807 19 H 5.703563 4.988093 3.858662 1.804224 4.892319 16 17 18 19 16 O 0.000000 17 O 2.613992 0.000000 18 H 4.204414 4.774498 0.000000 19 H 4.804081 4.331301 2.243582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575428 1.1251461 0.9673126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8828252393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Ring\Exo\E3 Exo Ring IRC PM6.chk" B after Tr= -0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 -0.000045 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323433763226E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.96D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-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 -0.000095069 0.000226020 0.000066238 2 6 -0.000093601 0.000109563 -0.000091586 3 6 0.000049065 0.000050907 -0.000033605 4 6 -0.000051798 0.000073054 -0.000035331 5 6 -0.000049627 0.000064533 -0.000013044 6 6 0.000000902 0.000052969 -0.000031022 7 6 -0.000102142 -0.000249806 0.000107142 8 6 0.000052141 -0.000032934 0.000112743 9 1 0.000009944 0.000010578 0.000000127 10 1 -0.000006615 0.000019076 -0.000004900 11 1 -0.000012163 0.000014221 -0.000013395 12 1 0.000000370 0.000004326 -0.000004236 13 1 -0.000025845 -0.000043519 -0.000007629 14 1 0.000001664 -0.000000348 0.000011153 15 16 0.000145473 0.000100067 0.000005643 16 8 0.000087541 -0.000265483 -0.000145709 17 8 0.000065855 -0.000058249 0.000045662 18 1 0.000000013 -0.000034043 0.000021389 19 1 0.000023890 -0.000040931 0.000010358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265483 RMS 0.000080435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104139568 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30113 NET REACTION COORDINATE UP TO THIS POINT = 6.08698 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001276 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08698 2 -0.04179 -5.78584 3 -0.04161 -5.48116 4 -0.04131 -5.17638 5 -0.04090 -4.87177 6 -0.04035 -4.56738 7 -0.03963 -4.26332 8 -0.03870 -3.95977 9 -0.03745 -3.65642 10 -0.03574 -3.35258 11 -0.03346 -3.04844 12 -0.03054 -2.74434 13 -0.02692 -2.44003 14 -0.02262 -2.13533 15 -0.01785 -1.83039 16 -0.01299 -1.52535 17 -0.00846 -1.22028 18 -0.00469 -0.91519 19 -0.00199 -0.61012 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30501 23 -0.00126 0.61000 24 -0.00246 0.91502 25 -0.00380 1.22006 26 -0.00518 1.52512 27 -0.00654 1.83019 28 -0.00784 2.13528 29 -0.00906 2.44039 30 -0.01020 2.74549 31 -0.01126 3.05061 32 -0.01224 3.35572 33 -0.01314 3.66084 34 -0.01396 3.96595 35 -0.01471 4.27106 36 -0.01540 4.57615 37 -0.01602 4.88125 38 -0.01659 5.18633 39 -0.01712 5.49141 40 -0.01759 5.79649 41 -0.01803 6.10157 42 -0.01843 6.40666 43 -0.01880 6.71175 44 -0.01913 7.01685 45 -0.01944 7.32195 46 -0.01972 7.62706 47 -0.01998 7.93217 48 -0.02022 8.23728 49 -0.02044 8.54239 50 -0.02064 8.84750 51 -0.02083 9.15261 52 -0.02100 9.45771 53 -0.02116 9.76282 54 -0.02131 10.06792 55 -0.02144 10.37302 56 -0.02157 10.67812 57 -0.02169 10.98322 58 -0.02180 11.28833 59 -0.02191 11.59343 60 -0.02200 11.89853 61 -0.02209 12.20364 62 -0.02218 12.50874 63 -0.02226 12.81384 64 -0.02233 13.11894 65 -0.02240 13.42404 66 -0.02246 13.72914 67 -0.02252 14.03424 68 -0.02258 14.33934 69 -0.02263 14.64444 70 -0.02268 14.94955 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802763 0.844525 0.664295 2 6 0 -1.435005 0.050843 -0.418983 3 6 0 -0.676270 -1.241608 -0.709561 4 6 0 -0.458534 -1.980951 0.593953 5 6 0 0.120106 -1.257633 1.565898 6 6 0 0.419401 0.166767 1.235749 7 6 0 -1.227139 2.037988 1.087561 8 6 0 -2.534937 0.392376 -1.090918 9 1 0 -1.113030 -1.854897 -1.522997 10 1 0 -0.747777 -3.018713 0.662297 11 1 0 0.374656 -1.627023 2.551770 12 1 0 0.878500 0.732520 2.065813 13 1 0 -0.740848 2.602661 1.869257 14 1 0 -2.961180 -0.206548 -1.883520 15 16 0 1.601719 0.085088 -0.223290 16 8 0 1.713068 1.436989 -0.752813 17 8 0 0.630564 -0.896302 -1.218529 18 1 0 -2.084172 2.547282 0.670325 19 1 0 -3.086750 1.304595 -0.905818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484302 0.000000 3 C 2.501087 1.526612 0.000000 4 C 2.847237 2.471382 1.514327 0.000000 5 C 2.466505 2.840816 2.410847 1.342642 0.000000 6 C 1.509835 2.488051 2.639743 2.407356 1.492479 7 C 1.335515 2.502324 3.780060 4.121441 3.592352 8 C 2.507118 1.333414 2.503993 3.575322 4.102494 9 H 3.488180 2.225840 1.108405 2.219400 3.379145 10 H 3.863630 3.326203 2.246154 1.079482 2.161276 11 H 3.325271 3.862057 3.448082 2.156969 1.083138 12 H 2.191676 3.462832 3.743954 3.364069 2.187645 13 H 2.132324 3.497095 4.629565 4.766089 3.966754 14 H 3.500698 2.130805 2.769539 3.943301 4.743162 15 S 2.673217 3.043216 2.680638 3.030025 2.683146 16 O 2.947645 3.455894 3.589664 4.267546 3.895502 17 O 2.937675 2.408928 1.444334 2.376487 2.853798 18 H 2.131062 2.800039 4.271061 4.811801 4.487569 19 H 2.809540 2.130062 3.511707 4.466727 4.791484 6 7 8 9 10 6 C 0.000000 7 C 2.496903 0.000000 8 C 3.767280 3.027234 0.000000 9 H 3.747820 4.688560 2.694207 0.000000 10 H 3.440702 5.097142 4.231221 2.502676 0.000000 11 H 2.225218 4.259338 5.080638 4.343831 2.601301 12 H 1.104471 2.663633 4.661782 4.851854 4.322775 13 H 2.771478 1.079992 4.106915 5.613888 5.749490 14 H 4.614925 4.107574 1.081023 2.502537 4.391880 15 S 1.879719 3.678938 4.237822 3.580873 3.992240 16 O 2.690988 3.520368 4.387605 4.406419 5.283140 17 O 2.682943 4.168833 3.420143 2.012890 3.153087 18 H 3.500633 1.080727 2.819359 5.013279 5.724187 19 H 4.263104 2.823044 1.082083 3.776093 5.159532 11 12 13 14 15 11 H 0.000000 12 H 2.461190 0.000000 13 H 4.427234 2.481602 0.000000 14 H 5.728643 5.587686 5.186990 0.000000 15 S 3.483959 2.486405 4.025487 4.864306 0.000000 16 O 4.701041 3.022819 3.775678 5.082156 1.456169 17 O 3.848974 3.674430 4.863943 3.717338 1.701990 18 H 5.197162 3.744085 1.801395 3.856793 4.521807 19 H 5.703563 4.988093 3.858662 1.804224 4.892319 16 17 18 19 16 O 0.000000 17 O 2.613992 0.000000 18 H 4.204414 4.774498 0.000000 19 H 4.804081 4.331301 2.243582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575428 1.1251461 0.9673126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17310 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90294 -0.86564 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49409 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40931 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22127 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.914669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045807 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.095521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.413746 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.357971 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.312969 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850358 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821064 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843090 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822883 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652843 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839249 Mulliken charges: 1 1 C 0.085331 2 C -0.045807 3 C 0.156446 4 C -0.250484 5 C -0.095521 6 C -0.413746 7 C -0.357971 8 C -0.312969 9 H 0.148956 10 H 0.164211 11 H 0.149642 12 H 0.178936 13 H 0.160805 14 H 0.156910 15 S 1.177117 16 O -0.652843 17 O -0.572435 18 H 0.162671 19 H 0.160751 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085331 2 C -0.045807 3 C 0.305402 4 C -0.086273 5 C 0.054120 6 C -0.234810 7 C -0.034494 8 C 0.004692 15 S 1.177117 16 O -0.652843 17 O -0.572435 APT charges: 1 1 C 0.085331 2 C -0.045807 3 C 0.156446 4 C -0.250484 5 C -0.095521 6 C -0.413746 7 C -0.357971 8 C -0.312969 9 H 0.148956 10 H 0.164211 11 H 0.149642 12 H 0.178936 13 H 0.160805 14 H 0.156910 15 S 1.177117 16 O -0.652843 17 O -0.572435 18 H 0.162671 19 H 0.160751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085331 2 C -0.045807 3 C 0.305402 4 C -0.086273 5 C 0.054120 6 C -0.234810 7 C -0.034494 8 C 0.004692 15 S 1.177117 16 O -0.652843 17 O -0.572435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1045 Y= -1.5589 Z= 3.1228 Tot= 3.6609 N-N= 3.528828252393D+02 E-N=-6.338404137428D+02 KE=-3.453725321737D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.955 8.744 86.556 12.491 11.325 66.967 This type of calculation cannot be archived. IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 14:44:44 2018.