Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8648. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+s o2b_frzoptPM6_opt+freqPM6_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(recorrect=never,calcall,phase=(17,18)) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=3,57=2,71=1,101=17,102=18,131=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=1,44=3,71=1,101=17,102=18,131=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=1,44=3,71=1,101=17,102=18,131=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; ------------------------------------------- altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42793 -1.402 0.54126 H 1.21499 -2.39392 0.93872 C 2.51568 -1.171 -0.23128 H 3.21971 -1.96627 -0.47673 C 2.77868 0.14903 -0.76693 H 3.66171 0.2792 -1.38875 C 1.93596 1.17364 -0.49832 H 2.11006 2.17183 -0.90107 C 0.76283 0.99853 0.3524 C 0.48976 -0.33525 0.88066 C -0.67827 -0.62065 1.54617 H -0.90993 -1.62718 1.87097 H -1.24488 0.12937 2.08551 C -0.12922 2.02185 0.5247 H -0.88656 2.04193 1.30074 H -0.05786 2.94956 -0.03006 S -2.0656 -0.2795 -0.2893 O -1.76726 1.13234 -0.44904 O -1.81745 -1.38202 -1.15876 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 = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427933 -1.401999 0.541259 2 1 0 1.214994 -2.393924 0.938718 3 6 0 2.515680 -1.171003 -0.231284 4 1 0 3.219707 -1.966269 -0.476727 5 6 0 2.778683 0.149026 -0.766927 6 1 0 3.661710 0.279196 -1.388752 7 6 0 1.935955 1.173639 -0.498323 8 1 0 2.110060 2.171833 -0.901073 9 6 0 0.762831 0.998533 0.352397 10 6 0 0.489760 -0.335251 0.880659 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627175 1.870971 13 1 0 -1.244884 0.129369 2.085507 14 6 0 -0.129218 2.021848 0.524698 15 1 0 -0.886560 2.041933 1.300739 16 1 0 -0.057862 2.949560 -0.030059 17 16 0 -2.065601 -0.279496 -0.289301 18 8 0 -1.767263 1.132340 -0.449039 19 8 0 -1.817450 -1.382022 -1.158763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089602 0.000000 3 C 1.354022 2.134531 0.000000 4 H 2.136621 2.491033 1.090112 0.000000 5 C 2.437530 3.438160 1.448641 2.180181 0.000000 6 H 3.397222 4.306867 2.180870 2.463589 1.087818 7 C 2.823602 3.913103 2.429966 3.392272 1.353577 8 H 3.913808 5.003210 3.433322 4.305261 2.134666 9 C 2.498116 3.472317 2.849570 3.938748 2.457276 10 C 1.460586 2.183454 2.457489 3.457648 2.861509 11 C 2.460989 2.664201 3.696428 4.593155 4.230057 12 H 2.698966 2.443825 4.045039 4.762408 4.870239 13 H 3.445829 3.705824 4.604382 5.557816 4.932125 14 C 3.761346 4.634367 4.214415 5.303134 3.692106 15 H 4.218336 4.921831 4.923951 6.007204 4.614363 16 H 4.633579 5.577769 4.862371 5.925145 4.053635 17 S 3.762263 4.091594 4.667578 5.551109 4.886599 18 O 4.196766 4.822268 4.867896 5.871287 4.661929 19 O 3.663739 3.823492 4.436300 5.116588 4.860255 6 7 8 9 10 6 H 0.000000 7 C 2.138018 0.000000 8 H 2.495501 1.090372 0.000000 9 C 3.457245 1.459660 2.182395 0.000000 10 C 3.948296 2.503961 3.476408 1.460345 0.000000 11 C 5.315916 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642967 5.589007 3.463888 2.146836 13 H 6.013949 4.228997 4.934265 2.791064 2.162526 14 C 4.590127 2.455803 2.658888 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778800 16 H 4.776202 2.710807 2.462399 2.150887 3.452431 17 S 5.858585 4.262363 4.880515 3.169410 2.811011 18 O 5.575362 3.703776 4.039618 2.657363 3.002678 19 O 5.730073 4.588642 5.302983 3.822106 3.252413 11 12 13 14 15 11 C 0.000000 12 H 1.082705 0.000000 13 H 1.083723 1.801019 0.000000 14 C 2.885769 3.967030 2.694868 0.000000 15 H 2.681970 3.713228 2.098132 1.084532 0.000000 16 H 3.951684 5.028561 3.719962 1.083280 1.811505 17 S 2.325946 2.796176 2.545675 3.115824 3.050803 18 O 2.870494 3.705725 2.775384 2.102993 2.159796 19 O 3.032175 3.172222 3.624558 4.155779 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811171 0.000000 18 O 2.529799 1.451827 0.000000 19 O 4.809649 1.425870 2.613091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575508 0.8106934 0.6888233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592342489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824945455E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243020 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645438 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243020 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147421 17 S 1.191525 18 O -0.645438 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645438 19 O -0.621886 APT charges: 1 1 C -0.243020 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147421 17 S 1.191525 18 O -0.645438 19 O -0.621886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645438 19 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592342489D+02 E-N=-6.106986968462D+02 KE=-3.438844775135D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 -5.269 124.269 -19.026 1.583 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001700 0.000000142 0.000001356 2 1 -0.000000132 0.000000343 -0.000000459 3 6 0.000001264 0.000002340 -0.000001289 4 1 0.000000192 -0.000000214 -0.000000057 5 6 0.000000640 -0.000002962 0.000000273 6 1 0.000000065 -0.000000020 -0.000000082 7 6 -0.000002345 0.000001257 0.000001815 8 1 0.000000024 -0.000000014 -0.000000024 9 6 0.000003814 -0.000014806 -0.000001097 10 6 -0.000011354 0.000005622 -0.000001568 11 6 0.000006963 0.000002508 -0.000002405 12 1 0.000000902 0.000000347 0.000000475 13 1 0.000000480 0.000000394 -0.000002296 14 6 -0.000002834 0.000007112 -0.000000187 15 1 -0.000001064 0.000000346 0.000003662 16 1 0.000000746 0.000000254 0.000000198 17 16 0.000002823 0.000002386 -0.000001317 18 8 0.000000004 -0.000005765 0.000002104 19 8 0.000001511 0.000000730 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014806 RMS 0.000003323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 17 18 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 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 1.468761 -1.391648 0.562116 2 1 0 1.256519 -2.383596 0.959678 3 6 0 2.557672 -1.160425 -0.211027 4 1 0 3.261428 -1.956313 -0.455455 5 6 0 2.819978 0.158151 -0.745888 6 1 0 3.703306 0.290423 -1.366723 7 6 0 1.974773 1.182666 -0.477599 8 1 0 2.148915 2.180942 -0.879963 9 6 0 0.802638 1.003895 0.370016 10 6 0 0.531179 -0.325769 0.897294 11 6 0 -0.648296 -0.611742 1.552373 12 1 0 -0.876531 -1.619061 1.877899 13 1 0 -1.201742 0.136479 2.108500 14 6 0 -0.104641 2.022246 0.532964 15 1 0 -0.842485 2.051340 1.328369 16 1 0 -0.039571 2.945240 -0.031141 17 16 0 -2.019459 -0.269473 -0.262501 18 8 0 -1.709891 1.146814 -0.421367 19 8 0 -1.774110 -1.370085 -1.137826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089524 0.000000 3 C 1.355337 2.135344 0.000000 4 H 2.137276 2.490950 1.090163 0.000000 5 C 2.436912 3.437126 1.446901 2.179492 0.000000 6 H 3.397496 4.306889 2.180155 2.464445 1.087750 7 C 2.822082 3.911505 2.429178 3.392515 1.354985 8 H 3.912237 5.001565 3.432097 4.305202 2.135412 9 C 2.493842 3.468256 2.846407 3.935718 2.455644 10 C 1.458596 2.182810 2.455952 3.455844 2.858816 11 C 2.463898 2.668159 3.699846 4.596214 4.231272 12 H 2.698778 2.444902 4.045703 4.762456 4.868976 13 H 3.443554 3.703190 4.603842 5.556395 4.931758 14 C 3.759138 4.631012 4.215545 5.304368 3.696446 15 H 4.217010 4.920407 4.924048 6.007114 4.615230 16 H 4.629862 5.572976 4.861535 5.924682 4.056570 17 S 3.755922 4.085984 4.663322 5.547110 4.882282 18 O 4.185076 4.813592 4.855892 5.860424 4.647848 19 O 3.661486 3.822491 4.434777 5.115265 4.857445 6 7 8 9 10 6 H 0.000000 7 C 2.138801 0.000000 8 H 2.495421 1.090311 0.000000 9 C 3.455312 1.457501 2.181823 0.000000 10 C 3.945613 2.499934 3.472653 1.455926 0.000000 11 C 5.317092 3.771097 4.641091 2.472541 1.379155 12 H 5.928627 4.639825 5.585620 3.460234 2.148450 13 H 6.013350 4.227607 4.933320 2.791465 2.164188 14 C 4.594397 2.459694 2.664595 1.373588 2.459711 15 H 5.570330 3.457320 3.720485 2.173020 2.779106 16 H 4.779222 2.713591 2.468628 2.153849 3.447790 17 S 5.855155 4.255451 4.874540 3.160028 2.802508 18 O 5.561458 3.685267 4.021209 2.638089 2.988271 19 O 5.728156 4.583291 5.297774 3.814315 3.247563 11 12 13 14 15 11 C 0.000000 12 H 1.082937 0.000000 13 H 1.084165 1.800239 0.000000 14 C 2.876220 3.957749 2.691108 0.000000 15 H 2.679532 3.711467 2.098657 1.085325 0.000000 16 H 3.940835 5.017747 3.717236 1.083683 1.814386 17 S 2.300218 2.776506 2.540690 3.090513 3.049969 18 O 2.848710 3.692043 2.771141 2.062513 2.152240 19 O 3.013256 3.156301 3.624358 4.133591 4.319282 16 17 18 19 16 H 0.000000 17 S 3.782574 0.000000 18 O 2.485273 1.458403 0.000000 19 O 4.780733 1.427494 2.617674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663651 0.8140584 0.6909273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4250389464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.078141 0.017436 0.037560 Rot= 1.000000 0.000027 0.000017 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557917336397E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-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 -0.000202737 0.000172708 0.000191027 2 1 -0.000002141 0.000008587 0.000004525 3 6 0.000148588 0.000238061 -0.000062862 4 1 -0.000001428 0.000005330 0.000007571 5 6 0.000026755 -0.000193234 0.000126544 6 1 -0.000003216 0.000014404 0.000013720 7 6 -0.000410015 0.000044696 0.000200809 8 1 -0.000022954 -0.000003767 0.000007201 9 6 0.000162655 -0.000787354 -0.000287044 10 6 0.000339596 0.000152881 -0.000564842 11 6 -0.001591185 0.000015945 -0.001419147 12 1 -0.000039706 -0.000008161 -0.000072320 13 1 0.000097582 -0.000088831 0.000040959 14 6 -0.002408565 -0.000861972 -0.001280747 15 1 0.000186431 0.000064192 0.000010453 16 1 -0.000156158 -0.000119705 -0.000118997 17 16 0.001203748 -0.000224458 0.001939000 18 8 0.002410141 0.001268865 0.001138554 19 8 0.000262609 0.000301811 0.000125594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410141 RMS 0.000708851 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 = 0.000003059 at pt 43 Maximum DWI gradient std dev = 0.071936168 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 1.467995 -1.390362 0.563147 2 1 0 1.256282 -2.382449 0.960377 3 6 0 2.558320 -1.159063 -0.211073 4 1 0 3.261265 -1.955995 -0.454668 5 6 0 2.819940 0.157525 -0.744900 6 1 0 3.703155 0.292085 -1.365283 7 6 0 1.972287 1.182469 -0.476339 8 1 0 2.146670 2.180648 -0.878627 9 6 0 0.801812 0.999475 0.367831 10 6 0 0.531983 -0.325186 0.893724 11 6 0 -0.660004 -0.611518 1.538973 12 1 0 -0.882685 -1.619438 1.867337 13 1 0 -1.197994 0.134290 2.113690 14 6 0 -0.122628 2.013109 0.521233 15 1 0 -0.837434 2.053334 1.337719 16 1 0 -0.060304 2.932560 -0.049708 17 16 0 -2.015357 -0.269301 -0.256110 18 8 0 -1.694243 1.153424 -0.413476 19 8 0 -1.772365 -1.368186 -1.137094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089427 0.000000 3 C 1.357102 2.136416 0.000000 4 H 2.138154 2.490817 1.090216 0.000000 5 C 2.436123 3.435763 1.444583 2.178525 0.000000 6 H 3.397853 4.306857 2.179146 2.465431 1.087681 7 C 2.820337 3.909663 2.428286 3.392918 1.356890 8 H 3.910424 4.999658 3.430561 4.305099 2.136399 9 C 2.488628 3.463390 2.842488 3.931948 2.453546 10 C 1.456022 2.182060 2.453971 3.453502 2.855319 11 C 2.467228 2.672662 3.704062 4.599844 4.232908 12 H 2.697978 2.445392 4.046264 4.762068 4.867321 13 H 3.440384 3.699673 4.602954 5.554344 4.931112 14 C 3.757054 4.627653 4.217396 5.306307 3.702025 15 H 4.215923 4.919574 4.924368 6.007221 4.616034 16 H 4.625900 5.568034 4.860516 5.924086 4.059547 17 S 3.749894 4.080301 4.659638 5.543203 4.878647 18 O 4.174253 4.805775 4.844880 5.850405 4.634598 19 O 3.659405 3.821102 4.433518 5.113575 4.854984 6 7 8 9 10 6 H 0.000000 7 C 2.139839 0.000000 8 H 2.495225 1.090231 0.000000 9 C 3.452807 1.454689 2.181162 0.000000 10 C 3.942140 2.494910 3.468089 1.450551 0.000000 11 C 5.318680 3.769460 4.638793 2.470583 1.385339 12 H 5.927367 4.636202 5.581932 3.456119 2.150418 13 H 6.012438 4.225827 4.932374 2.792095 2.166161 14 C 4.599726 2.464504 2.671589 1.380426 2.456601 15 H 5.570024 3.455972 3.719311 2.176793 2.780250 16 H 4.781890 2.715927 2.474513 2.157407 3.442932 17 S 5.852077 4.249405 4.869522 3.152069 2.795386 18 O 5.547950 3.667184 4.003020 2.620007 2.975087 19 O 5.726246 4.578740 5.293379 3.807494 3.243777 11 12 13 14 15 11 C 0.000000 12 H 1.083196 0.000000 13 H 1.084419 1.798798 0.000000 14 C 2.865875 3.947795 2.687432 0.000000 15 H 2.678325 3.711038 2.101158 1.085917 0.000000 16 H 3.929891 5.007202 3.715501 1.084089 1.817120 17 S 2.275174 2.759501 2.539079 3.065303 3.053266 18 O 2.827849 3.680965 2.769741 2.020573 2.147242 19 O 2.995201 3.143449 3.626974 4.111549 4.324997 16 17 18 19 16 H 0.000000 17 S 3.757227 0.000000 18 O 2.442829 1.466978 0.000000 19 O 4.754995 1.429239 2.624546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746251 0.8171741 0.6928256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7589011959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000219 -0.000117 -0.000107 Rot= 1.000000 0.000021 0.000001 -0.000034 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) = -0.620245373659E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 -0.000359499 0.000407934 0.000395917 2 1 -0.000005853 0.000023746 0.000013581 3 6 0.000291413 0.000484520 -0.000110668 4 1 -0.000006932 0.000008695 0.000014845 5 6 0.000044307 -0.000357588 0.000292043 6 1 -0.000005703 0.000036263 0.000029692 7 6 -0.000832908 0.000042345 0.000466919 8 1 -0.000051701 -0.000007637 0.000027303 9 6 0.000142300 -0.001573713 -0.000675975 10 6 0.000604136 0.000239878 -0.001197883 11 6 -0.003637937 0.000088696 -0.003611947 12 1 -0.000121147 -0.000008139 -0.000213374 13 1 0.000170472 -0.000134563 0.000109628 14 6 -0.005647147 -0.002418043 -0.003248047 15 1 0.000306437 0.000101171 0.000106108 16 1 -0.000435700 -0.000272324 -0.000373765 17 16 0.002927053 -0.000325101 0.004740532 18 8 0.005973375 0.002995442 0.002954194 19 8 0.000645035 0.000668418 0.000280900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973375 RMS 0.001713794 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 = 0.000004387 at pt 68 Maximum DWI gradient std dev = 0.039770283 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # 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 1.467147 -1.388988 0.564308 2 1 0 1.255971 -2.381332 0.960898 3 6 0 2.559118 -1.157604 -0.211309 4 1 0 3.260929 -1.955833 -0.454147 5 6 0 2.820008 0.156595 -0.743930 6 1 0 3.702869 0.293598 -1.364180 7 6 0 1.969854 1.182384 -0.474815 8 1 0 2.144615 2.180301 -0.877337 9 6 0 0.801591 0.994757 0.365673 10 6 0 0.533415 -0.324480 0.890008 11 6 0 -0.671806 -0.611114 1.526029 12 1 0 -0.887693 -1.619553 1.858258 13 1 0 -1.193024 0.131808 2.120059 14 6 0 -0.141247 2.004053 0.509539 15 1 0 -0.830695 2.056693 1.347652 16 1 0 -0.079028 2.920978 -0.066423 17 16 0 -2.011614 -0.269535 -0.249977 18 8 0 -1.678744 1.161064 -0.405629 19 8 0 -1.770674 -1.366694 -1.136494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089324 0.000000 3 C 1.359235 2.137703 0.000000 4 H 2.139209 2.490634 1.090265 0.000000 5 C 2.435271 3.434199 1.441828 2.177323 0.000000 6 H 3.398324 4.306802 2.177903 2.466457 1.087623 7 C 2.818589 3.907809 2.427387 3.393480 1.359200 8 H 3.908597 4.997729 3.428850 4.304980 2.137601 9 C 2.482873 3.458139 2.838039 3.927649 2.451069 10 C 1.452968 2.181228 2.451626 3.450710 2.851262 11 C 2.470854 2.677568 3.708890 4.603886 4.234956 12 H 2.696802 2.445579 4.046852 4.761445 4.865504 13 H 3.436524 3.695552 4.601786 5.551799 4.930260 14 C 3.755350 4.624667 4.219913 5.308878 3.708546 15 H 4.215024 4.919331 4.924723 6.007348 4.616570 16 H 4.622151 5.563461 4.859592 5.923590 4.062663 17 S 3.744064 4.074680 4.656367 5.539404 4.875463 18 O 4.164153 4.798804 4.834610 5.841041 4.621922 19 O 3.657418 3.819571 4.432469 5.111723 4.852718 6 7 8 9 10 6 H 0.000000 7 C 2.141086 0.000000 8 H 2.494959 1.090140 0.000000 9 C 3.449844 1.451366 2.180437 0.000000 10 C 3.938124 2.489325 3.463150 1.444725 0.000000 11 C 5.320676 3.768074 4.636852 2.469038 1.392565 12 H 5.926003 4.632457 5.578286 3.451971 2.152735 13 H 6.011311 4.223846 4.931586 2.793034 2.168367 14 C 4.605834 2.469988 2.679488 1.388640 2.453974 15 H 5.569177 3.453821 3.717301 2.180906 2.782125 16 H 4.784354 2.717979 2.480076 2.161602 3.438436 17 S 5.849263 4.243903 4.865133 3.145089 2.789221 18 O 5.534715 3.649316 3.984900 2.602811 2.962965 19 O 5.724341 4.574622 5.289407 3.801250 3.240639 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 H 1.084654 1.796951 0.000000 14 C 2.855493 3.937860 2.684270 0.000000 15 H 2.678481 3.711975 2.105487 1.086528 0.000000 16 H 3.919561 4.997475 3.714990 1.084599 1.819779 17 S 2.250768 2.744157 2.539338 3.040450 3.059138 18 O 2.808174 3.671890 2.770269 1.977893 2.143673 19 O 2.977824 3.132432 3.631022 4.089791 4.332911 16 17 18 19 16 H 0.000000 17 S 3.734696 0.000000 18 O 2.402384 1.477039 0.000000 19 O 4.731897 1.430986 2.632902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823429 0.8201040 0.6945572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0663921458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000158 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746183002190E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-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 -0.000577331 0.000758809 0.000705035 2 1 -0.000014045 0.000045024 0.000019335 3 6 0.000528017 0.000841193 -0.000223972 4 1 -0.000019417 0.000008007 0.000017515 5 6 0.000096013 -0.000663814 0.000510895 6 1 -0.000014007 0.000062206 0.000040366 7 6 -0.001369660 0.000057748 0.000914973 8 1 -0.000087079 -0.000015598 0.000053342 9 6 0.000246545 -0.002677591 -0.001197633 10 6 0.001078596 0.000370744 -0.002072262 11 6 -0.006366127 0.000264659 -0.006495591 12 1 -0.000196626 -0.000001811 -0.000363659 13 1 0.000292733 -0.000189326 0.000242774 14 6 -0.010211598 -0.004569905 -0.005962100 15 1 0.000487168 0.000189057 0.000278441 16 1 -0.000758975 -0.000467769 -0.000660888 17 16 0.004947489 -0.000776044 0.008341224 18 8 0.010781635 0.005801101 0.005431691 19 8 0.001156668 0.000963312 0.000420512 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781635 RMS 0.003083855 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017430033 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # 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 1.466213 -1.387555 0.565584 2 1 0 1.255622 -2.380274 0.961260 3 6 0 2.560062 -1.156060 -0.211705 4 1 0 3.260452 -1.955800 -0.453841 5 6 0 2.820170 0.155394 -0.742970 6 1 0 3.702464 0.294987 -1.363380 7 6 0 1.967460 1.182419 -0.473063 8 1 0 2.142729 2.179924 -0.876113 9 6 0 0.801887 0.989858 0.363473 10 6 0 0.535350 -0.323776 0.886187 11 6 0 -0.683599 -0.610581 1.513582 12 1 0 -0.891831 -1.619484 1.850354 13 1 0 -1.187182 0.129084 2.127075 14 6 0 -0.160392 1.995097 0.497904 15 1 0 -0.822540 2.061169 1.357688 16 1 0 -0.095937 2.910469 -0.081417 17 16 0 -2.008201 -0.270124 -0.244085 18 8 0 -1.663376 1.169596 -0.397825 19 8 0 -1.769019 -1.365526 -1.135987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089219 0.000000 3 C 1.361717 2.139184 0.000000 4 H 2.140426 2.490388 1.090303 0.000000 5 C 2.434380 3.432466 1.438684 2.175910 0.000000 6 H 3.398922 4.306739 2.176459 2.467524 1.087583 7 C 2.816879 3.905993 2.426514 3.394204 1.361890 8 H 3.906799 4.995829 3.427010 4.304862 2.139013 9 C 2.476747 3.452683 2.833192 3.922939 2.448268 10 C 1.449454 2.180278 2.448984 3.447515 2.846781 11 C 2.474688 2.682807 3.714229 4.608244 4.237351 12 H 2.695328 2.445577 4.047519 4.760660 4.863586 13 H 3.432048 3.690975 4.600361 5.548813 4.929171 14 C 3.754033 4.622085 4.223057 5.312023 3.715916 15 H 4.214205 4.919587 4.924993 6.007371 4.616718 16 H 4.618651 5.559303 4.858802 5.923227 4.065928 17 S 3.738418 4.069168 4.653488 5.535721 4.872691 18 O 4.154697 4.792623 4.825012 5.832265 4.609763 19 O 3.655483 3.817933 4.431604 5.109728 4.850599 6 7 8 9 10 6 H 0.000000 7 C 2.142531 0.000000 8 H 2.494633 1.090039 0.000000 9 C 3.446479 1.447562 2.179607 0.000000 10 C 3.933704 2.483370 3.458018 1.438718 0.000000 11 C 5.323017 3.766925 4.635266 2.467959 1.400613 12 H 5.924595 4.628658 5.574736 3.447921 2.155301 13 H 6.009945 4.221612 4.930861 2.794212 2.170715 14 C 4.612636 2.476081 2.688206 1.398055 2.451937 15 H 5.567699 3.450791 3.714403 2.185162 2.784626 16 H 4.786651 2.719770 2.485329 2.166277 3.434403 17 S 5.846696 4.238890 4.861318 3.138992 2.783890 18 O 5.521727 3.631638 3.966857 2.586387 2.951820 19 O 5.722424 4.570861 5.285785 3.795494 3.237985 11 12 13 14 15 11 C 0.000000 12 H 1.083818 0.000000 13 H 1.084930 1.794797 0.000000 14 C 2.845155 3.928018 2.681511 0.000000 15 H 2.679898 3.714125 2.111367 1.087214 0.000000 16 H 3.909879 4.988553 3.715421 1.085206 1.822165 17 S 2.227078 2.730152 2.540834 3.015986 3.066985 18 O 2.789708 3.664500 2.772102 1.934617 2.140966 19 O 2.961131 3.122849 3.635927 4.068300 4.342405 16 17 18 19 16 H 0.000000 17 S 3.714752 0.000000 18 O 2.363814 1.488400 0.000000 19 O 4.711205 1.432691 2.642515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895421 0.8228644 0.6961331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3511565871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954648010611E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867044 0.001200456 0.001129097 2 1 -0.000024450 0.000068209 0.000020590 3 6 0.000877163 0.001312859 -0.000409539 4 1 -0.000039265 0.000002964 0.000014872 5 6 0.000188916 -0.001135266 0.000785853 6 1 -0.000029054 0.000091070 0.000043675 7 6 -0.002008255 0.000126307 0.001544218 8 1 -0.000126900 -0.000026918 0.000080983 9 6 0.000519136 -0.004030689 -0.001890506 10 6 0.001799091 0.000461210 -0.003166914 11 6 -0.009685309 0.000506842 -0.009875022 12 1 -0.000263126 0.000007699 -0.000513372 13 1 0.000464797 -0.000261927 0.000429404 14 6 -0.016041084 -0.007228341 -0.009334049 15 1 0.000749739 0.000339664 0.000496882 16 1 -0.001090864 -0.000676435 -0.000949460 17 16 0.007094960 -0.001733920 0.012592590 18 8 0.016694839 0.009811655 0.008460269 19 8 0.001786709 0.001164565 0.000540427 ------------------------------------------------------------------- Cartesian Forces: Max 0.016694839 RMS 0.004782973 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 = 0.000003864 at pt 69 Maximum DWI gradient std dev = 0.009331511 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # 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 1.465211 -1.386099 0.566959 2 1 0 1.255277 -2.379304 0.961491 3 6 0 2.561136 -1.154457 -0.212214 4 1 0 3.259864 -1.955870 -0.453701 5 6 0 2.820407 0.153982 -0.742010 6 1 0 3.701959 0.296284 -1.362834 7 6 0 1.965104 1.182575 -0.471135 8 1 0 2.140973 2.179535 -0.874975 9 6 0 0.802541 0.984958 0.361169 10 6 0 0.537604 -0.323219 0.882332 11 6 0 -0.695274 -0.609977 1.501594 12 1 0 -0.895391 -1.619331 1.843247 13 1 0 -1.180807 0.126134 2.134284 14 6 0 -0.179937 1.986191 0.486308 15 1 0 -0.813233 2.066522 1.367361 16 1 0 -0.111272 2.900912 -0.094892 17 16 0 -2.005067 -0.271008 -0.238379 18 8 0 -1.648101 1.178898 -0.390069 19 8 0 -1.767379 -1.364600 -1.135547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089120 0.000000 3 C 1.364485 2.140817 0.000000 4 H 2.141767 2.490067 1.090322 0.000000 5 C 2.433476 3.430609 1.435241 2.174332 0.000000 6 H 3.399640 4.306681 2.174869 2.468637 1.087569 7 C 2.815247 3.904260 2.425698 3.395077 1.364888 8 H 3.905070 4.994004 3.425097 4.304761 2.140602 9 C 2.470505 3.447262 2.828166 3.918026 2.445262 10 C 1.445555 2.179175 2.446153 3.444014 2.842076 11 C 2.478630 2.688286 3.719919 4.612779 4.239977 12 H 2.693650 2.445491 4.048284 4.759766 4.861620 13 H 3.427064 3.686077 4.598706 5.545446 4.927835 14 C 3.753046 4.619868 4.226710 5.315608 3.723951 15 H 4.213377 4.920247 4.925051 6.007165 4.616340 16 H 4.615388 5.555545 4.858142 5.922975 4.069291 17 S 3.732938 4.063797 4.650954 5.532145 4.870263 18 O 4.145820 4.787183 4.815999 5.823997 4.598030 19 O 3.653578 3.816234 4.430885 5.107611 4.848582 6 7 8 9 10 6 H 0.000000 7 C 2.144132 0.000000 8 H 2.494257 1.089929 0.000000 9 C 3.442830 1.443376 2.178638 0.000000 10 C 3.929083 2.477306 3.452925 1.432875 0.000000 11 C 5.325591 3.765968 4.633979 2.467355 1.409151 12 H 5.923188 4.624875 5.571321 3.444104 2.157948 13 H 6.008343 4.219127 4.930144 2.795565 2.173071 14 C 4.619981 2.482679 2.697609 1.408328 2.450525 15 H 5.565489 3.446823 3.710549 2.189276 2.787630 16 H 4.788788 2.721320 2.490285 2.171157 3.430893 17 S 5.844344 4.234304 4.857989 3.133619 2.779189 18 O 5.508940 3.614116 3.948859 2.570528 2.941542 19 O 5.720477 4.567381 5.282425 3.790128 3.235623 11 12 13 14 15 11 C 0.000000 12 H 1.084236 0.000000 13 H 1.085310 1.792432 0.000000 14 C 2.834867 3.918284 2.679063 0.000000 15 H 2.682459 3.717356 2.118582 1.088013 0.000000 16 H 3.900791 4.980343 3.716520 1.085920 1.824045 17 S 2.204078 2.717080 2.542961 2.991858 3.076185 18 O 2.772426 3.658464 2.774714 1.890837 2.138561 19 O 2.945060 3.114236 3.641174 4.046997 4.352878 16 17 18 19 16 H 0.000000 17 S 3.697042 0.000000 18 O 2.326866 1.500887 0.000000 19 O 4.692574 1.434347 2.653177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962735 0.8254842 0.6975722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6181647068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125957713134E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001197836 0.001667268 0.001633874 2 1 -0.000032477 0.000088225 0.000017937 3 6 0.001316397 0.001846094 -0.000635650 4 1 -0.000063886 -0.000006117 0.000007891 5 6 0.000314617 -0.001714846 0.001101934 6 1 -0.000049869 0.000121319 0.000039710 7 6 -0.002683201 0.000264786 0.002290969 8 1 -0.000166919 -0.000038799 0.000106445 9 6 0.000877326 -0.005395823 -0.002761261 10 6 0.002620677 0.000382426 -0.004348704 11 6 -0.013215436 0.000760127 -0.013404652 12 1 -0.000328633 0.000015068 -0.000664617 13 1 0.000656215 -0.000349853 0.000621091 14 6 -0.022592337 -0.010188942 -0.013073553 15 1 0.001068280 0.000534571 0.000704593 16 1 -0.001397758 -0.000872202 -0.001208826 17 16 0.009180070 -0.003113211 0.017156326 18 8 0.023199682 0.014691199 0.011760300 19 8 0.002495088 0.001308708 0.000656195 ------------------------------------------------------------------- Cartesian Forces: Max 0.023199682 RMS 0.006661474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001575 at pt 71 Maximum DWI gradient std dev = 0.005950387 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32840 # 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 1.464179 -1.384656 0.568407 2 1 0 1.254980 -2.378437 0.961629 3 6 0 2.562313 -1.152829 -0.212782 4 1 0 3.259197 -1.956018 -0.453675 5 6 0 2.820697 0.152441 -0.741035 6 1 0 3.701372 0.297529 -1.362484 7 6 0 1.962801 1.182839 -0.469085 8 1 0 2.139316 2.179154 -0.873919 9 6 0 0.803353 0.980244 0.358704 10 6 0 0.539959 -0.322934 0.878513 11 6 0 -0.706736 -0.609352 1.489965 12 1 0 -0.898687 -1.619180 1.836528 13 1 0 -1.174250 0.122986 2.141242 14 6 0 -0.199746 1.977230 0.474705 15 1 0 -0.803083 2.072481 1.376238 16 1 0 -0.125335 2.892114 -0.107109 17 16 0 -2.002142 -0.272115 -0.232782 18 8 0 -1.632866 1.188829 -0.382351 19 8 0 -1.765731 -1.363819 -1.135142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089032 0.000000 3 C 1.367442 2.142540 0.000000 4 H 2.143174 2.489660 1.090315 0.000000 5 C 2.432580 3.428685 1.431623 2.172661 0.000000 6 H 3.400458 4.306638 2.173203 2.469803 1.087584 7 C 2.813723 3.902645 2.424964 3.396071 1.368087 8 H 3.903441 4.992287 3.423178 4.304693 2.142313 9 C 2.464430 3.442125 2.823214 3.913152 2.442203 10 C 1.441389 2.177902 2.443270 3.440340 2.837372 11 C 2.482587 2.693907 3.725775 4.617344 4.242696 12 H 2.691890 2.445445 4.049158 4.758833 4.859660 13 H 3.421711 3.681001 4.596851 5.541778 4.926255 14 C 3.752293 4.617917 4.230707 5.319456 3.732419 15 H 4.212465 4.921199 4.924785 6.006621 4.615320 16 H 4.612335 5.552134 4.857591 5.922799 4.072686 17 S 3.727604 4.058578 4.648689 5.528654 4.868094 18 O 4.137445 4.782398 4.807457 5.816135 4.586608 19 O 3.651689 3.814524 4.430263 5.105389 4.846615 6 7 8 9 10 6 H 0.000000 7 C 2.145825 0.000000 8 H 2.493839 1.089813 0.000000 9 C 3.439055 1.438957 2.177508 0.000000 10 C 3.924484 2.471407 3.448102 1.427533 0.000000 11 C 5.328256 3.765136 4.632895 2.467171 1.417800 12 H 5.921824 4.621177 5.568063 3.440626 2.160498 13 H 6.006517 4.216418 4.929375 2.797007 2.175280 14 C 4.627676 2.489660 2.707539 1.419030 2.449689 15 H 5.562479 3.441917 3.705711 2.192942 2.790969 16 H 4.790776 2.722676 2.494986 2.175935 3.427915 17 S 5.842157 4.230071 4.855044 3.128748 2.774858 18 O 5.496287 3.596718 3.930870 2.554963 2.931957 19 O 5.718477 4.564104 5.279232 3.785023 3.233335 11 12 13 14 15 11 C 0.000000 12 H 1.084760 0.000000 13 H 1.085841 1.789953 0.000000 14 C 2.824570 3.908612 2.676793 0.000000 15 H 2.685972 3.721475 2.126858 1.088968 0.000000 16 H 3.892163 4.972683 3.717979 1.086765 1.825228 17 S 2.181665 2.704485 2.545093 2.967949 3.086069 18 O 2.756218 3.653404 2.777565 1.846606 2.135888 19 O 2.929485 3.106091 3.646249 4.025733 4.363701 16 17 18 19 16 H 0.000000 17 S 3.681106 0.000000 18 O 2.291198 1.514296 0.000000 19 O 4.675545 1.435954 2.664651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026351 0.8280035 0.6989025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8741217492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166415584126E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001497514 0.002067745 0.002143972 2 1 -0.000033076 0.000100404 0.000013852 3 6 0.001780328 0.002342972 -0.000837501 4 1 -0.000088513 -0.000017688 -0.000000870 5 6 0.000448853 -0.002273815 0.001429868 6 1 -0.000073624 0.000151175 0.000031253 7 6 -0.003285794 0.000459299 0.003037857 8 1 -0.000201966 -0.000047523 0.000127318 9 6 0.001124266 -0.006454930 -0.003760016 10 6 0.003277234 0.000036535 -0.005422956 11 6 -0.016421154 0.000966691 -0.016690672 12 1 -0.000403756 0.000015748 -0.000822192 13 1 0.000822197 -0.000443307 0.000758505 14 6 -0.028960029 -0.013176959 -0.016743454 15 1 0.001389003 0.000733655 0.000834827 16 1 -0.001647846 -0.001034151 -0.001413256 17 16 0.011040677 -0.004644044 0.021602385 18 8 0.029508691 0.019755910 0.014925645 19 8 0.003222024 0.001462284 0.000785435 ------------------------------------------------------------------- Cartesian Forces: Max 0.029508691 RMS 0.008486946 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 = 0.000003296 at pt 27 Maximum DWI gradient std dev = 0.004626764 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59413 # 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 1.463160 -1.383260 0.569901 2 1 0 1.254773 -2.377684 0.961718 3 6 0 2.563565 -1.151214 -0.213357 4 1 0 3.258482 -1.956221 -0.453718 5 6 0 2.821017 0.150857 -0.740035 6 1 0 3.700721 0.298761 -1.362269 7 6 0 1.960571 1.183195 -0.466961 8 1 0 2.137733 2.178804 -0.872923 9 6 0 0.804120 0.975856 0.356037 10 6 0 0.542209 -0.323005 0.874777 11 6 0 -0.717919 -0.608738 1.478567 12 1 0 -0.902001 -1.619093 1.829835 13 1 0 -1.167817 0.119671 2.147583 14 6 0 -0.219690 1.968107 0.463048 15 1 0 -0.792412 2.078774 1.383969 16 1 0 -0.138402 2.883881 -0.118334 17 16 0 -1.999350 -0.273375 -0.227210 18 8 0 -1.617630 1.199246 -0.374656 19 8 0 -1.764048 -1.363091 -1.134742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088955 0.000000 3 C 1.370485 2.144287 0.000000 4 H 2.144588 2.489164 1.090284 0.000000 5 C 2.431712 3.426748 1.427956 2.170974 0.000000 6 H 3.401346 4.306615 2.171532 2.471029 1.087625 7 C 2.812329 3.901171 2.424332 3.397158 1.371372 8 H 3.901934 4.990702 3.421313 4.304677 2.144087 9 C 2.458760 3.437465 2.818561 3.908539 2.439237 10 C 1.437095 2.176468 2.440461 3.436631 2.832866 11 C 2.486497 2.699595 3.731625 4.621818 4.245380 12 H 2.690174 2.445559 4.050147 4.757929 4.857759 13 H 3.416128 3.675867 4.594824 5.537889 4.924440 14 C 3.751675 4.616125 4.234879 5.323391 3.741084 15 H 4.211412 4.922324 4.924109 6.005665 4.613581 16 H 4.609465 5.549010 4.857123 5.922659 4.076039 17 S 3.722393 4.053515 4.646611 5.525222 4.866098 18 O 4.129503 4.778182 4.799278 5.808588 4.575392 19 O 3.649807 3.812850 4.429681 5.103078 4.844652 6 7 8 9 10 6 H 0.000000 7 C 2.147539 0.000000 8 H 2.493382 1.089692 0.000000 9 C 3.435307 1.434467 2.176224 0.000000 10 C 3.920097 2.465897 3.443718 1.422929 0.000000 11 C 5.330880 3.764360 4.631915 2.467309 1.426229 12 H 5.920535 4.617619 5.564971 3.437541 2.162804 13 H 6.004481 4.213518 4.928503 2.798432 2.177197 14 C 4.635528 2.496906 2.717840 1.429755 2.449327 15 H 5.558642 3.436119 3.699907 2.195901 2.794464 16 H 4.792607 2.723886 2.499465 2.180352 3.425437 17 S 5.840078 4.226115 4.852379 3.124132 2.770625 18 O 5.483713 3.579426 3.912870 2.539426 2.922881 19 O 5.716399 4.560953 5.276122 3.780024 3.230909 11 12 13 14 15 11 C 0.000000 12 H 1.085400 0.000000 13 H 1.086541 1.787435 0.000000 14 C 2.814186 3.898931 2.674569 0.000000 15 H 2.690208 3.726262 2.135912 1.090116 0.000000 16 H 3.883854 4.965403 3.719534 1.087775 1.825607 17 S 2.159679 2.691945 2.546680 2.944128 3.095998 18 O 2.740935 3.648965 2.780199 1.801980 2.132444 19 O 2.914244 3.097964 3.650717 4.004354 4.374290 16 17 18 19 16 H 0.000000 17 S 3.666504 0.000000 18 O 2.256504 1.528419 0.000000 19 O 4.659676 1.437519 2.676703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087445 0.8304638 0.7001535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1259273126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215859195647E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001692050 0.002322886 0.002578829 2 1 -0.000023000 0.000102372 0.000011693 3 6 0.002193097 0.002711636 -0.000950721 4 1 -0.000108000 -0.000029383 -0.000008242 5 6 0.000564333 -0.002678494 0.001739441 6 1 -0.000096617 0.000178992 0.000022648 7 6 -0.003719568 0.000675508 0.003665651 8 1 -0.000227789 -0.000050114 0.000143415 9 6 0.001071911 -0.006999200 -0.004794766 10 6 0.003541319 -0.000571044 -0.006242472 11 6 -0.018862423 0.001081576 -0.019425799 12 1 -0.000494370 0.000007184 -0.000985995 13 1 0.000925069 -0.000530303 0.000801813 14 6 -0.034224865 -0.015891074 -0.019903991 15 1 0.001653631 0.000894598 0.000844681 16 1 -0.001816446 -0.001148945 -0.001547610 17 16 0.012585648 -0.006020311 0.025559053 18 8 0.034820934 0.024250124 0.017549046 19 8 0.003909187 0.001693990 0.000943326 ------------------------------------------------------------------- Cartesian Forces: Max 0.034820934 RMS 0.010031030 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 = 0.000005439 at pt 28 Maximum DWI gradient std dev = 0.003865789 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # 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 1.462192 -1.381944 0.571420 2 1 0 1.254693 -2.377047 0.961797 3 6 0 2.564867 -1.149640 -0.213894 4 1 0 3.257753 -1.956464 -0.453792 5 6 0 2.821354 0.149302 -0.738997 6 1 0 3.700018 0.300014 -1.362131 7 6 0 1.958428 1.183629 -0.464801 8 1 0 2.136211 2.178504 -0.871956 9 6 0 0.804668 0.971865 0.353135 10 6 0 0.544198 -0.323463 0.871135 11 6 0 -0.728807 -0.608166 1.467263 12 1 0 -0.905551 -1.619113 1.822883 13 1 0 -1.161738 0.116204 2.153051 14 6 0 -0.239639 1.958750 0.451303 15 1 0 -0.781509 2.085165 1.390307 16 1 0 -0.150651 2.876070 -0.128788 17 16 0 -1.996619 -0.274732 -0.221579 18 8 0 -1.602380 1.210025 -0.366990 19 8 0 -1.762304 -1.362330 -1.134318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088890 0.000000 3 C 1.373526 2.146004 0.000000 4 H 2.145965 2.488580 1.090231 0.000000 5 C 2.430890 3.424846 1.424349 2.169339 0.000000 6 H 3.402273 4.306612 2.169911 2.472320 1.087686 7 C 2.811079 3.899851 2.423813 3.398315 1.374648 8 H 3.900567 4.989265 3.419552 4.304727 2.145871 9 C 2.453651 3.433395 2.814358 3.904339 2.436470 10 C 1.432803 2.174910 2.437819 3.433001 2.828687 11 C 2.490331 2.705312 3.737349 4.626123 4.247939 12 H 2.688609 2.445933 4.051255 4.757116 4.855959 13 H 3.410427 3.670766 4.592644 5.533848 4.922404 14 C 3.751119 4.614409 4.239084 5.327274 3.749746 15 H 4.210180 4.923523 4.922973 6.004256 4.611087 16 H 4.606760 5.546135 4.856710 5.922518 4.079269 17 S 3.717276 4.048597 4.644640 5.521826 4.864195 18 O 4.121956 4.774477 4.791389 5.801299 4.564312 19 O 3.647918 3.811249 4.429089 5.100694 4.842647 6 7 8 9 10 6 H 0.000000 7 C 2.149212 0.000000 8 H 2.492888 1.089568 0.000000 9 C 3.431702 1.430044 2.174818 0.000000 10 C 3.916043 2.460913 3.439870 1.419169 0.000000 11 C 5.333362 3.763593 4.630961 2.467655 1.434213 12 H 5.919343 4.614242 5.562047 3.434847 2.164788 13 H 6.002246 4.210461 4.927496 2.799751 2.178723 14 C 4.643366 2.504308 2.728364 1.440193 2.449317 15 H 5.553986 3.429497 3.693188 2.197981 2.797950 16 H 4.794252 2.724973 2.503724 2.184235 3.423400 17 S 5.838053 4.222365 4.849911 3.119536 2.766252 18 O 5.471184 3.562249 3.894869 2.523723 2.914161 19 O 5.714215 4.557851 5.273022 3.774961 3.228164 11 12 13 14 15 11 C 0.000000 12 H 1.086148 0.000000 13 H 1.087403 1.784927 0.000000 14 C 2.803661 3.889187 2.672300 0.000000 15 H 2.694945 3.731512 2.145498 1.091481 0.000000 16 H 3.875763 4.958383 3.721014 1.088990 1.825147 17 S 2.137923 2.679107 2.547298 2.920307 3.105444 18 O 2.726432 3.644877 2.782304 1.757059 2.127861 19 O 2.899156 3.089498 3.654249 3.982748 4.384166 16 17 18 19 16 H 0.000000 17 S 3.652911 0.000000 18 O 2.222603 1.543072 0.000000 19 O 4.644627 1.439050 2.689122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147161 0.8329019 0.7013508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3795155998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272248509044E-01 A.U. after 17 cycles NFock= 16 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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.001742357 0.002394581 0.002886241 2 1 -0.000001713 0.000094429 0.000014332 3 6 0.002501791 0.002905243 -0.000939289 4 1 -0.000118547 -0.000038665 -0.000011610 5 6 0.000643048 -0.002849954 0.002011075 6 1 -0.000115444 0.000203605 0.000018002 7 6 -0.003941672 0.000878055 0.004098797 8 1 -0.000242234 -0.000045519 0.000156272 9 6 0.000644435 -0.007020199 -0.005768526 10 6 0.003332881 -0.001337654 -0.006767292 11 6 -0.020344748 0.001078748 -0.021452833 12 1 -0.000598049 -0.000011440 -0.001148805 13 1 0.000948505 -0.000601593 0.000744558 14 6 -0.037730243 -0.018038126 -0.022221401 15 1 0.001821517 0.000990031 0.000731782 16 1 -0.001888351 -0.001208966 -0.001608840 17 16 0.013785452 -0.007032205 0.028802109 18 8 0.038528197 0.027593153 0.019318325 19 8 0.004517533 0.002046477 0.001137104 ------------------------------------------------------------------- Cartesian Forces: Max 0.038528197 RMS 0.011135624 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003246750 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12559 # 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 1.461303 -1.380730 0.572952 2 1 0 1.254778 -2.376530 0.961908 3 6 0 2.566205 -1.148126 -0.214352 4 1 0 3.257040 -1.956728 -0.453864 5 6 0 2.821696 0.147833 -0.737905 6 1 0 3.699275 0.301316 -1.362016 7 6 0 1.956376 1.184126 -0.462627 8 1 0 2.134740 2.178272 -0.870982 9 6 0 0.804867 0.968268 0.349967 10 6 0 0.545820 -0.324306 0.867554 11 6 0 -0.739435 -0.607665 1.455911 12 1 0 -0.909507 -1.619278 1.815449 13 1 0 -1.156170 0.112580 2.157485 14 6 0 -0.259459 1.949144 0.439461 15 1 0 -0.770608 2.091472 1.395114 16 1 0 -0.162164 2.868601 -0.138641 17 16 0 -1.993883 -0.276146 -0.215798 18 8 0 -1.587145 1.221054 -0.359377 19 8 0 -1.760468 -1.361462 -1.133841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088833 0.000000 3 C 1.376504 2.147652 0.000000 4 H 2.147276 2.487910 1.090163 0.000000 5 C 2.430127 3.423011 1.420877 2.167805 0.000000 6 H 3.403218 4.306628 2.168377 2.473676 1.087757 7 C 2.809984 3.898694 2.423413 3.399525 1.377847 8 H 3.899353 4.987989 3.417930 4.304854 2.147627 9 C 2.449168 3.429951 2.810675 3.900628 2.433964 10 C 1.428611 2.173280 2.435396 3.429527 2.824894 11 C 2.494092 2.711053 3.742878 4.630229 4.250325 12 H 2.687274 2.446649 4.052487 4.756444 4.854294 13 H 3.404686 3.665753 4.590324 5.529702 4.920158 14 C 3.750587 4.612734 4.243222 5.331006 3.758248 15 H 4.208749 4.924723 4.921351 6.002382 4.607836 16 H 4.604218 5.543495 4.856318 5.922341 4.082294 17 S 3.712216 4.043811 4.642710 5.518444 4.862320 18 O 4.114797 4.771261 4.783761 5.794252 4.553347 19 O 3.646001 3.809755 4.428439 5.098244 4.840554 6 7 8 9 10 6 H 0.000000 7 C 2.150802 0.000000 8 H 2.492357 1.089446 0.000000 9 C 3.428310 1.425790 2.173336 0.000000 10 C 3.912372 2.456506 3.436578 1.416245 0.000000 11 C 5.335644 3.762805 4.629984 2.468105 1.441644 12 H 5.918262 4.611073 5.559293 3.432508 2.166433 13 H 5.999821 4.207273 4.926336 2.800891 2.179808 14 C 4.651046 2.511761 2.738969 1.450143 2.449554 15 H 5.548538 3.422122 3.685617 2.199100 2.801301 16 H 4.795655 2.725919 2.507718 2.187499 3.421744 17 S 5.836037 4.218752 4.847573 3.114749 2.761533 18 O 5.458703 3.545218 3.876911 2.507746 2.905691 19 O 5.711889 4.554720 5.269863 3.769652 3.224941 11 12 13 14 15 11 C 0.000000 12 H 1.086993 0.000000 13 H 1.088406 1.782460 0.000000 14 C 2.792994 3.879373 2.669956 0.000000 15 H 2.700002 3.737063 2.155431 1.093070 0.000000 16 H 3.867850 4.951570 3.722351 1.090445 1.823880 17 S 2.116165 2.665679 2.546634 2.896464 3.114009 18 O 2.712581 3.640955 2.783712 1.712018 2.121933 19 O 2.884013 3.080409 3.656611 3.960860 4.392971 16 17 18 19 16 H 0.000000 17 S 3.640135 0.000000 18 O 2.189454 1.558094 0.000000 19 O 4.630165 1.440555 2.701708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206537 0.8353485 0.7025140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6395636366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -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) = -0.332915018989E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-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 -0.001650072 0.002285850 0.003049080 2 1 0.000029086 0.000078805 0.000023501 3 6 0.002685545 0.002924296 -0.000798615 4 1 -0.000118093 -0.000043397 -0.000009326 5 6 0.000679589 -0.002774432 0.002237724 6 1 -0.000127772 0.000224193 0.000020291 7 6 -0.003961977 0.001041439 0.004313187 8 1 -0.000245067 -0.000034355 0.000168083 9 6 -0.000110599 -0.006653758 -0.006607271 10 6 0.002706296 -0.002128657 -0.007042675 11 6 -0.020887402 0.000948274 -0.022736527 12 1 -0.000705813 -0.000039422 -0.001299397 13 1 0.000896173 -0.000652960 0.000605773 14 6 -0.039120967 -0.019349660 -0.023482382 15 1 0.001877204 0.001012127 0.000526320 16 1 -0.001857002 -0.001210012 -0.001601965 17 16 0.014631314 -0.007601172 0.031240827 18 8 0.040248718 0.029443707 0.020028848 19 8 0.005030840 0.002529135 0.001364523 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248718 RMS 0.011718730 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 = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002860400 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39132 # 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 1.460511 -1.379636 0.574497 2 1 0 1.255064 -2.376133 0.962094 3 6 0 2.567575 -1.146674 -0.214700 4 1 0 3.256377 -1.956994 -0.453900 5 6 0 2.822038 0.146492 -0.736734 6 1 0 3.698501 0.302700 -1.361867 7 6 0 1.954404 1.184682 -0.460447 8 1 0 2.133313 2.178125 -0.869954 9 6 0 0.804619 0.965010 0.346489 10 6 0 0.547002 -0.325522 0.863967 11 6 0 -0.749888 -0.607269 1.444341 12 1 0 -0.914008 -1.619634 1.807334 13 1 0 -1.151219 0.108769 2.160795 14 6 0 -0.278996 1.939332 0.427532 15 1 0 -0.759872 2.097574 1.398339 16 1 0 -0.172935 2.861448 -0.148036 17 16 0 -1.991082 -0.277595 -0.209760 18 8 0 -1.571993 1.232238 -0.351877 19 8 0 -1.758496 -1.360407 -1.133284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088782 0.000000 3 C 1.379382 2.149209 0.000000 4 H 2.148506 2.487162 1.090084 0.000000 5 C 2.429434 3.421266 1.417586 2.166402 0.000000 6 H 3.404168 4.306661 2.166950 2.475095 1.087832 7 C 2.809051 3.897705 2.423136 3.400779 1.380927 8 H 3.898303 4.986882 3.416465 4.305065 2.149331 9 C 2.445312 3.427114 2.807518 3.897416 2.431733 10 C 1.424587 2.171632 2.433213 3.426250 2.821494 11 C 2.497808 2.716850 3.748191 4.634138 4.252517 12 H 2.686229 2.447773 4.053854 4.755955 4.852785 13 H 3.398945 3.660849 4.587869 5.525478 4.917710 14 C 3.750071 4.611110 4.247218 5.334523 3.766458 15 H 4.207114 4.925884 4.919242 6.000047 4.603839 16 H 4.601847 5.541103 4.855912 5.922087 4.085024 17 S 3.707162 4.039129 4.640762 5.515053 4.860419 18 O 4.108058 4.768555 4.776408 5.787467 4.542519 19 O 3.644022 3.808392 4.427682 5.095727 4.838315 6 7 8 9 10 6 H 0.000000 7 C 2.152283 0.000000 8 H 2.491788 1.089327 0.000000 9 C 3.425156 1.421763 2.171822 0.000000 10 C 3.909085 2.452665 3.433819 1.414080 0.000000 11 C 5.337697 3.761981 4.628955 2.468568 1.448496 12 H 5.917300 4.608124 5.556709 3.430470 2.167768 13 H 5.997211 4.203974 4.925021 2.801813 2.180442 14 C 4.658432 2.519143 2.749496 1.459483 2.449961 15 H 5.542327 3.414052 3.677249 2.199254 2.804437 16 H 4.796728 2.726668 2.511350 2.190124 3.420414 17 S 5.833991 4.215206 4.845312 3.109569 2.756276 18 O 5.446305 3.528389 3.859068 2.491468 2.897419 19 O 5.709378 4.551463 5.266568 3.763888 3.221075 11 12 13 14 15 11 C 0.000000 12 H 1.087926 0.000000 13 H 1.089534 1.780051 0.000000 14 C 2.782232 3.869539 2.667571 0.000000 15 H 2.705252 3.742816 2.165603 1.094873 0.000000 16 H 3.860121 4.944972 3.723571 1.092165 1.821887 17 S 2.094110 2.651382 2.544441 2.872654 3.121424 18 O 2.699267 3.637075 2.784377 1.667124 2.114616 19 O 2.868564 3.070439 3.657626 3.938699 4.400455 16 17 18 19 16 H 0.000000 17 S 3.628092 0.000000 18 O 2.157137 1.573349 0.000000 19 O 4.616143 1.442039 2.714257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266548 0.8378318 0.7036574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9097133191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394911347032E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441901 0.002024544 0.003072584 2 1 0.000066462 0.000058330 0.000040065 3 6 0.002746345 0.002797504 -0.000543049 4 1 -0.000105869 -0.000041984 -0.000000388 5 6 0.000676757 -0.002480814 0.002420472 6 1 -0.000132041 0.000240230 0.000031305 7 6 -0.003816515 0.001149443 0.004317571 8 1 -0.000237129 -0.000018066 0.000180925 9 6 -0.001069596 -0.006079027 -0.007264464 10 6 0.001780240 -0.002832448 -0.007147187 11 6 -0.020612519 0.000691389 -0.023300591 12 1 -0.000805803 -0.000075974 -0.001425901 13 1 0.000783402 -0.000684764 0.000414954 14 6 -0.038244433 -0.019588104 -0.023555905 15 1 0.001825790 0.000967868 0.000273667 16 1 -0.001722518 -0.001149975 -0.001535163 17 16 0.015099748 -0.007745338 0.032855800 18 8 0.039759979 0.029640575 0.019549940 19 8 0.005449603 0.003126612 0.001615367 ------------------------------------------------------------------- Cartesian Forces: Max 0.039759979 RMS 0.011748259 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= -0.0024024775 Current lowest Hessian eigenvalue = 0.0002601651 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007313 at pt 19 Maximum DWI gradient std dev = 0.002621633 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65705 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. 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 1.470136 -1.393745 0.560355 2 1 0 1.256501 -2.385647 0.957711 3 6 0 2.556720 -1.162976 -0.211589 4 1 0 3.261018 -1.957620 -0.458047 5 6 0 2.820419 0.158506 -0.748014 6 1 0 3.703145 0.286574 -1.370828 7 6 0 1.980169 1.183217 -0.479095 8 1 0 2.154236 2.181329 -0.882231 9 6 0 0.806056 1.011776 0.374730 10 6 0 0.531373 -0.326127 0.903976 11 6 0 -0.625221 -0.610951 1.579924 12 1 0 -0.860287 -1.616684 1.903995 13 1 0 -1.204994 0.140864 2.102466 14 6 0 -0.070764 2.040055 0.556384 15 1 0 -0.847603 2.051131 1.313061 16 1 0 0.006879 2.972485 0.010975 17 16 0 -2.028711 -0.270914 -0.276149 18 8 0 -1.741603 1.136471 -0.436759 19 8 0 -1.777758 -1.375354 -1.139748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089680 0.000000 3 C 1.352706 2.133719 0.000000 4 H 2.135967 2.491117 1.090063 0.000000 5 C 2.438150 3.439194 1.450381 2.180871 0.000000 6 H 3.396950 4.306846 2.181587 2.462733 1.087890 7 C 2.825123 3.914703 2.430760 3.392031 1.352172 8 H 3.915380 5.004856 3.434550 4.305322 2.133923 9 C 2.502397 3.476385 2.852743 3.941785 2.458919 10 C 1.462587 2.184106 2.459031 3.459456 2.864206 11 C 2.458212 2.660370 3.693101 4.590173 4.228923 12 H 2.699249 2.442857 4.044438 4.762419 4.871555 13 H 3.448109 3.708461 4.604926 5.559238 4.932494 14 C 3.763691 4.637838 4.213414 5.302004 3.687902 15 H 4.219674 4.923264 4.923866 6.007302 4.613507 16 H 4.637553 5.582781 4.863461 5.925819 4.050993 17 S 3.768610 4.097210 4.671843 5.555115 4.890923 18 O 4.208503 4.830993 4.879932 5.882182 4.676039 19 O 3.665993 3.824494 4.437824 5.117911 4.863067 6 7 8 9 10 6 H 0.000000 7 C 2.137242 0.000000 8 H 2.495585 1.090434 0.000000 9 C 3.459194 1.461832 2.182979 0.000000 10 C 3.950985 2.507991 3.480166 1.464765 0.000000 11 C 5.314813 3.774474 4.645903 2.476749 1.369576 12 H 5.930579 4.646155 5.592433 3.467586 2.145295 13 H 6.014552 4.230393 4.935214 2.790677 2.160886 14 C 4.585982 2.452083 2.653336 1.363513 2.466214 15 H 5.570120 3.458524 3.721195 2.166866 2.778540 16 H 4.773456 2.708417 2.456601 2.148343 3.457367 17 S 5.862021 4.269286 4.886500 3.178811 2.819534 18 O 5.589284 3.722307 4.058046 2.676682 3.017148 19 O 5.731990 4.593992 5.308191 3.829899 3.257264 11 12 13 14 15 11 C 0.000000 12 H 1.082486 0.000000 13 H 1.083704 1.801996 0.000000 14 C 2.895323 3.976323 2.698847 0.000000 15 H 2.684651 3.715135 2.097620 1.084510 0.000000 16 H 3.962595 5.039441 3.723042 1.083016 1.809546 17 S 2.351684 2.815908 2.550663 3.141218 3.051638 18 O 2.892543 3.719638 2.779720 2.143479 2.167419 19 O 3.051109 3.188160 3.624766 4.178003 4.315351 16 17 18 19 16 H 0.000000 17 S 3.840013 0.000000 18 O 2.574607 1.445323 0.000000 19 O 4.838677 1.424278 2.608594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487692 0.8073109 0.6867016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6934489432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.001296 0.000855 0.000833 Rot= 1.000000 -0.000134 0.000095 0.000213 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553564695878E-02 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062623 -0.000032093 0.000015907 2 1 -0.000002161 -0.000007655 -0.000010892 3 6 0.000050397 -0.000012301 -0.000111764 4 1 -0.000004353 -0.000005209 -0.000012898 5 6 0.000066675 -0.000147854 -0.000079042 6 1 -0.000004294 -0.000016328 -0.000018488 7 6 0.000113260 0.000091647 0.000048082 8 1 0.000020048 -0.000000727 -0.000010482 9 6 0.000465451 -0.000024134 0.000170285 10 6 0.000339441 0.000125080 0.000080257 11 6 0.000625748 0.000090372 0.001212104 12 1 0.000090041 0.000012681 0.000135893 13 1 0.000072622 -0.000052949 -0.000006263 14 6 0.000875793 0.000848114 0.000972042 15 1 0.000146085 0.000060229 -0.000105795 16 1 0.000209499 0.000092526 0.000213810 17 16 -0.001138524 -0.000564890 -0.001536823 18 8 -0.001659129 -0.000089879 -0.000835569 19 8 -0.000203976 -0.000366630 -0.000120363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659129 RMS 0.000469368 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 = 0.000002779 at pt 18 Maximum DWI gradient std dev = 0.071921771 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.26570 # 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 1.470776 -1.394509 0.559617 2 1 0 1.256221 -2.386469 0.956499 3 6 0 2.556368 -1.164215 -0.212252 4 1 0 3.260348 -1.958684 -0.459973 5 6 0 2.820852 0.158248 -0.749171 6 1 0 3.702877 0.284368 -1.373489 7 6 0 1.983199 1.183554 -0.479252 8 1 0 2.157497 2.181466 -0.882902 9 6 0 0.808660 1.015277 0.377318 10 6 0 0.532363 -0.325816 0.907131 11 6 0 -0.613901 -0.609734 1.593864 12 1 0 -0.850366 -1.614444 1.919369 13 1 0 -1.204442 0.143371 2.101616 14 6 0 -0.054943 2.048517 0.568002 15 1 0 -0.847639 2.052666 1.307467 16 1 0 0.031785 2.986470 0.033950 17 16 0 -2.033833 -0.272144 -0.283420 18 8 0 -1.757670 1.132614 -0.444081 19 8 0 -1.779683 -1.378742 -1.140940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 C 1.351787 2.133136 0.000000 4 H 2.135515 2.491168 1.090016 0.000000 5 C 2.438582 3.439907 1.451599 2.181329 0.000000 6 H 3.396734 4.306778 2.182050 2.462038 1.087956 7 C 2.826347 3.915986 2.431426 3.391924 1.351211 8 H 3.916637 5.006169 3.435469 4.305345 2.133386 9 C 2.505733 3.479603 2.855216 3.944145 2.460161 10 C 1.464067 2.184651 2.460189 3.460800 2.866153 11 C 2.455895 2.657138 3.690544 4.587780 4.228136 12 H 2.699074 2.441485 4.043805 4.762115 4.872513 13 H 3.449584 3.710289 4.605157 5.560102 4.932565 14 C 3.765942 4.641032 4.213002 5.301467 3.684869 15 H 4.221060 4.924969 4.923935 6.007523 4.612635 16 H 4.641121 5.587380 4.864393 5.926393 4.048581 17 S 3.775275 4.102709 4.676623 5.559132 4.895929 18 O 4.220974 4.840362 4.892861 5.893800 4.690983 19 O 3.668464 3.825111 4.439574 5.118785 4.866286 6 7 8 9 10 6 H 0.000000 7 C 2.136699 0.000000 8 H 2.495566 1.090477 0.000000 9 C 3.460642 1.463411 2.183464 0.000000 10 C 3.952937 2.511013 3.483065 1.468186 0.000000 11 C 5.314054 3.776060 4.648206 2.478775 1.366065 12 H 5.931308 4.648792 5.595436 3.470694 2.144091 13 H 6.014816 4.231303 4.935972 2.790342 2.159496 14 C 4.582883 2.449271 2.649093 1.360057 2.469290 15 H 5.569703 3.458521 3.720907 2.164412 2.778821 16 H 4.770655 2.705901 2.450979 2.146402 3.461829 17 S 5.865816 4.277144 4.893550 3.189638 2.829427 18 O 5.603649 3.741381 4.076909 2.697130 3.032662 19 O 5.733975 4.600269 5.314419 3.838743 3.263251 11 12 13 14 15 11 C 0.000000 12 H 1.082271 0.000000 13 H 1.083382 1.802359 0.000000 14 C 2.903640 3.984492 2.702389 0.000000 15 H 2.687941 3.717812 2.098425 1.084063 0.000000 16 H 3.972773 5.049892 3.726489 1.082816 1.807547 17 S 2.377892 2.838071 2.559090 3.166448 3.056586 18 O 2.914996 3.735696 2.786617 2.182308 2.177745 19 O 3.070761 3.206973 3.627933 4.200156 4.317171 16 17 18 19 16 H 0.000000 17 S 3.871185 0.000000 18 O 2.620582 1.440633 0.000000 19 O 4.869996 1.422846 2.606339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396369 0.8036961 0.6843943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3015282578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000391 0.000184 0.000272 Rot= 1.000000 -0.000031 -0.000032 0.000053 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) = -0.585289620528E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 0.000000317 -0.000062207 -0.000034238 2 1 -0.000003669 -0.000009009 -0.000014453 3 6 0.000010478 -0.000095345 -0.000141892 4 1 -0.000008879 -0.000011008 -0.000022781 5 6 0.000083967 -0.000131920 -0.000138682 6 1 -0.000005694 -0.000024949 -0.000028900 7 6 0.000306039 0.000087182 0.000048152 8 1 0.000035817 0.000000205 -0.000008034 9 6 0.000533069 0.000216510 0.000316070 10 6 0.000347197 0.000140120 0.000271546 11 6 0.001197102 0.000187513 0.001786110 12 1 0.000126277 0.000025363 0.000192116 13 1 0.000063681 -0.000023008 0.000004292 14 6 0.001668915 0.001155590 0.001451485 15 1 0.000112196 0.000059392 -0.000097845 16 1 0.000289062 0.000115315 0.000299158 17 16 -0.001773162 -0.000645190 -0.002449202 18 8 -0.002653370 -0.000390411 -0.001230504 19 8 -0.000329342 -0.000594139 -0.000202400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653370 RMS 0.000734545 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039689619 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # 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 1.471413 -1.395112 0.558954 2 1 0 1.255817 -2.387142 0.955237 3 6 0 2.556032 -1.165457 -0.213132 4 1 0 3.259387 -1.959969 -0.462286 5 6 0 2.821392 0.157809 -0.750377 6 1 0 3.702544 0.282040 -1.376409 7 6 0 1.986452 1.183920 -0.479088 8 1 0 2.161138 2.181614 -0.883205 9 6 0 0.811719 1.018609 0.380091 10 6 0 0.533791 -0.325221 0.910271 11 6 0 -0.602731 -0.608065 1.607690 12 1 0 -0.839709 -1.611675 1.935558 13 1 0 -1.202839 0.146057 2.101902 14 6 0 -0.039630 2.056650 0.579495 15 1 0 -0.846514 2.054918 1.302935 16 1 0 0.057055 3.000147 0.057420 17 16 0 -2.039160 -0.273581 -0.290860 18 8 0 -1.773877 1.129226 -0.451203 19 8 0 -1.781690 -1.382430 -1.142243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089792 0.000000 3 C 1.351020 2.132642 0.000000 4 H 2.135145 2.491213 1.089971 0.000000 5 C 2.438924 3.440482 1.452611 2.181701 0.000000 6 H 3.396529 4.306690 2.182418 2.461425 1.088016 7 C 2.827402 3.917091 2.432021 3.391856 1.350418 8 H 3.917718 5.007296 3.436251 4.305350 2.132924 9 C 2.508633 3.482407 2.857391 3.946214 2.461243 10 C 1.465341 2.185146 2.461196 3.461963 2.867784 11 C 2.453847 2.654244 3.688341 4.585674 4.227489 12 H 2.698745 2.440002 4.043147 4.761676 4.873292 13 H 3.450727 3.711729 4.605275 5.560744 4.932552 14 C 3.768068 4.643991 4.212800 5.301136 3.682336 15 H 4.222440 4.926722 4.924083 6.007807 4.611794 16 H 4.644378 5.591600 4.865217 5.926869 4.046354 17 S 3.782081 4.108135 4.681589 5.563084 4.901247 18 O 4.233746 4.849944 4.906155 5.905675 4.706341 19 O 3.671091 3.825613 4.441414 5.119410 4.869729 6 7 8 9 10 6 H 0.000000 7 C 2.136246 0.000000 8 H 2.495509 1.090513 0.000000 9 C 3.461892 1.464757 2.183902 0.000000 10 C 3.954575 2.513573 3.485547 1.471127 0.000000 11 C 5.313429 3.777529 4.650360 2.480673 1.363113 12 H 5.931892 4.651135 5.598174 3.473484 2.143054 13 H 6.014975 4.232050 4.936669 2.790058 2.158233 14 C 4.580247 2.446888 2.645465 1.357234 2.472152 15 H 5.569193 3.458314 3.720381 2.162248 2.779297 16 H 4.767973 2.703533 2.445800 2.144791 3.465935 17 S 5.869778 4.285475 4.901159 3.201163 2.839975 18 O 5.618266 3.760829 4.096155 2.718196 3.048665 19 O 5.736037 4.607041 5.321223 3.848151 3.269856 11 12 13 14 15 11 C 0.000000 12 H 1.082076 0.000000 13 H 1.083086 1.802541 0.000000 14 C 2.911181 3.991947 2.705762 0.000000 15 H 2.691428 3.720774 2.099778 1.083712 0.000000 16 H 3.982192 5.059693 3.730023 1.082634 1.805880 17 S 2.404100 2.861139 2.569209 3.191491 3.063412 18 O 2.937482 3.752577 2.794825 2.220375 2.189498 19 O 3.090585 3.226878 3.632605 4.222136 4.320742 16 17 18 19 16 H 0.000000 17 S 3.902911 0.000000 18 O 2.666712 1.436646 0.000000 19 O 4.901751 1.421510 2.604998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305082 0.7999743 0.6820048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9017941256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627897283425E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033123 -0.000057366 -0.000051219 2 1 -0.000006030 -0.000007855 -0.000017180 3 6 -0.000008490 -0.000141258 -0.000187884 4 1 -0.000014674 -0.000016815 -0.000032490 5 6 0.000109693 -0.000149469 -0.000178112 6 1 -0.000006991 -0.000031120 -0.000037598 7 6 0.000442923 0.000089891 0.000092683 8 1 0.000049091 0.000000951 -0.000002263 9 6 0.000631833 0.000321482 0.000415649 10 6 0.000400152 0.000183197 0.000373394 11 6 0.001493583 0.000303434 0.002087221 12 1 0.000153201 0.000040143 0.000230012 13 1 0.000070874 -0.000003359 0.000018904 14 6 0.002032163 0.001286642 0.001706351 15 1 0.000110396 0.000065044 -0.000081705 16 1 0.000333133 0.000126402 0.000346879 17 16 -0.002190842 -0.000767567 -0.003007934 18 8 -0.003222616 -0.000469651 -0.001407060 19 8 -0.000410521 -0.000772725 -0.000267649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222616 RMS 0.000887989 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022562333 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79706 # 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 1.472055 -1.395537 0.558363 2 1 0 1.255276 -2.387637 0.953951 3 6 0 2.555681 -1.166731 -0.214266 4 1 0 3.258064 -1.961525 -0.465069 5 6 0 2.822067 0.157184 -0.751638 6 1 0 3.702187 0.279567 -1.379578 7 6 0 1.990013 1.184320 -0.478553 8 1 0 2.165308 2.181809 -0.882985 9 6 0 0.815268 1.021807 0.383063 10 6 0 0.535663 -0.324318 0.913425 11 6 0 -0.591709 -0.605827 1.621339 12 1 0 -0.828479 -1.608224 1.952445 13 1 0 -1.200185 0.149164 2.103199 14 6 0 -0.024845 2.064383 0.590850 15 1 0 -0.844177 2.057722 1.299658 16 1 0 0.082222 3.013280 0.081054 17 16 0 -2.044700 -0.275226 -0.298489 18 8 0 -1.790262 1.126256 -0.458030 19 8 0 -1.783788 -1.386429 -1.143669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 C 1.350390 2.132227 0.000000 4 H 2.134850 2.491254 1.089928 0.000000 5 C 2.439176 3.440927 1.453438 2.182004 0.000000 6 H 3.396333 4.306588 2.182706 2.460907 1.088070 7 C 2.828274 3.918007 2.432544 3.391825 1.349777 8 H 3.918609 5.008226 3.436903 4.305344 2.132532 9 C 2.511105 3.484799 2.859289 3.948018 2.462186 10 C 1.466427 2.185582 2.462076 3.462970 2.869133 11 C 2.452077 2.651718 3.686478 4.583860 4.226947 12 H 2.698362 2.438547 4.042535 4.761200 4.873933 13 H 3.451592 3.712872 4.605296 5.561204 4.932410 14 C 3.769988 4.646615 4.212769 5.300980 3.680297 15 H 4.223677 4.928329 4.924235 6.008077 4.610987 16 H 4.647271 5.595346 4.865974 5.927302 4.044430 17 S 3.789044 4.113481 4.686723 5.566926 4.906908 18 O 4.246787 4.859674 4.919799 5.917773 4.722169 19 O 3.673895 3.826007 4.443314 5.119717 4.873431 6 7 8 9 10 6 H 0.000000 7 C 2.135876 0.000000 8 H 2.495421 1.090541 0.000000 9 C 3.462964 1.465884 2.184283 0.000000 10 C 3.955934 2.515695 3.487622 1.473606 0.000000 11 C 5.312906 3.778818 4.652279 2.482359 1.360646 12 H 5.932374 4.653165 5.600605 3.475907 2.142163 13 H 6.014980 4.232535 4.937154 2.789700 2.157062 14 C 4.578091 2.444950 2.642489 1.354965 2.474695 15 H 5.568623 3.457961 3.719722 2.160330 2.779793 16 H 4.765583 2.701466 2.441304 2.143486 3.469583 17 S 5.873947 4.294369 4.909463 3.213444 2.851213 18 O 5.633216 3.780776 4.115982 2.739914 3.065122 19 O 5.738215 4.614402 5.328756 3.858186 3.277127 11 12 13 14 15 11 C 0.000000 12 H 1.081892 0.000000 13 H 1.082794 1.802583 0.000000 14 C 2.917750 3.998476 2.708632 0.000000 15 H 2.694756 3.723646 2.101193 1.083402 0.000000 16 H 3.990563 5.068508 3.733202 1.082478 1.804522 17 S 2.430271 2.884923 2.580972 3.216288 3.072128 18 O 2.959800 3.769986 2.804067 2.257638 2.202764 19 O 3.110573 3.247727 3.638789 4.243883 4.326071 16 17 18 19 16 H 0.000000 17 S 3.934732 0.000000 18 O 2.712501 1.433299 0.000000 19 O 4.933495 1.420274 2.604560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214465 0.7961433 0.6795322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4959531043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.676011320382E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054018 -0.000038131 -0.000055028 2 1 -0.000008244 -0.000005446 -0.000018180 3 6 -0.000026106 -0.000170769 -0.000232621 4 1 -0.000020919 -0.000021742 -0.000041122 5 6 0.000133416 -0.000166783 -0.000200957 6 1 -0.000007473 -0.000034858 -0.000042999 7 6 0.000546433 0.000091289 0.000148193 8 1 0.000060192 0.000002004 0.000005851 9 6 0.000711426 0.000375732 0.000483022 10 6 0.000451411 0.000226314 0.000434599 11 6 0.001622830 0.000414931 0.002183800 12 1 0.000167104 0.000053566 0.000247775 13 1 0.000078498 0.000013736 0.000033540 14 6 0.002163877 0.001291257 0.001795353 15 1 0.000110144 0.000068508 -0.000058585 16 1 0.000345300 0.000122616 0.000362726 17 16 -0.002422565 -0.000856433 -0.003294084 18 8 -0.003500579 -0.000481221 -0.001437402 19 8 -0.000458762 -0.000884569 -0.000313883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500579 RMS 0.000959445 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015862971 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06277 # 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 1.472706 -1.395792 0.557842 2 1 0 1.254608 -2.387947 0.952671 3 6 0 2.555279 -1.168054 -0.215667 4 1 0 3.256338 -1.963360 -0.468365 5 6 0 2.822884 0.156398 -0.752948 6 1 0 3.701847 0.276957 -1.382943 7 6 0 1.993927 1.184762 -0.477642 8 1 0 2.170081 2.182087 -0.882165 9 6 0 0.819304 1.024917 0.386248 10 6 0 0.537957 -0.323114 0.916641 11 6 0 -0.580841 -0.603009 1.634737 12 1 0 -0.816909 -1.604093 1.969731 13 1 0 -1.196593 0.152773 2.105352 14 6 0 -0.010532 2.071703 0.602036 15 1 0 -0.840746 2.060917 1.297599 16 1 0 0.106921 3.025694 0.104479 17 16 0 -2.050432 -0.277061 -0.306271 18 8 0 -1.806847 1.123582 -0.464547 19 8 0 -1.785978 -1.390677 -1.145223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089875 0.000000 3 C 1.349869 2.131877 0.000000 4 H 2.134614 2.491293 1.089886 0.000000 5 C 2.439353 3.441267 1.454117 2.182256 0.000000 6 H 3.396145 4.306481 2.182935 2.460477 1.088119 7 C 2.828986 3.918755 2.433001 3.391820 1.349258 8 H 3.919333 5.008985 3.437447 4.305336 2.132198 9 C 2.513208 3.486828 2.860950 3.949595 2.463011 10 C 1.467355 2.185960 2.462851 3.463848 2.870252 11 C 2.450564 2.649545 3.684905 4.582307 4.226474 12 H 2.697991 2.437215 4.041998 4.760748 4.874464 13 H 3.452246 3.713801 4.605243 5.561532 4.932148 14 C 3.771667 4.648872 4.212844 5.300937 3.678671 15 H 4.224707 4.929694 4.924350 6.008289 4.610220 16 H 4.649780 5.598583 4.866670 5.927701 4.042833 17 S 3.796150 4.118745 4.691978 5.570609 4.912903 18 O 4.260046 4.869482 4.933730 5.930014 4.738463 19 O 3.676884 3.826338 4.445239 5.119673 4.877389 6 7 8 9 10 6 H 0.000000 7 C 2.135573 0.000000 8 H 2.495317 1.090562 0.000000 9 C 3.463890 1.466831 2.184607 0.000000 10 C 3.957065 2.517452 3.489350 1.475690 0.000000 11 C 5.312452 3.779908 4.653937 2.483803 1.358570 12 H 5.932783 4.654905 5.602729 3.477975 2.141394 13 H 6.014843 4.232762 4.937394 2.789228 2.155961 14 C 4.576353 2.443404 2.640096 1.353127 2.476886 15 H 5.568031 3.457528 3.719023 2.158617 2.780208 16 H 4.763557 2.699757 2.437574 2.142427 3.472739 17 S 5.878339 4.303851 4.918516 3.226471 2.863109 18 O 5.648534 3.801289 4.136520 2.762292 3.081999 19 O 5.740534 4.622362 5.337063 3.868849 3.285065 11 12 13 14 15 11 C 0.000000 12 H 1.081720 0.000000 13 H 1.082514 1.802535 0.000000 14 C 2.923322 4.004037 2.710903 0.000000 15 H 2.697724 3.726209 2.102405 1.083135 0.000000 16 H 3.997774 5.076176 3.735815 1.082338 1.803442 17 S 2.456308 2.909085 2.594171 3.240820 3.082513 18 O 2.981812 3.787598 2.814118 2.294185 2.217456 19 O 3.130647 3.269186 3.646347 4.265349 4.332937 16 17 18 19 16 H 0.000000 17 S 3.966243 0.000000 18 O 2.757596 1.430450 0.000000 19 O 4.964792 1.419125 2.604851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125193 0.7922140 0.6769835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0865335919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726018255426E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066287 -0.000014003 -0.000050950 2 1 -0.000010048 -0.000002604 -0.000017873 3 6 -0.000044286 -0.000188894 -0.000272772 4 1 -0.000027114 -0.000025609 -0.000048515 5 6 0.000154099 -0.000179955 -0.000210548 6 1 -0.000007094 -0.000036738 -0.000045427 7 6 0.000623439 0.000092829 0.000204165 8 1 0.000069433 0.000003323 0.000014929 9 6 0.000771870 0.000397621 0.000525351 10 6 0.000495545 0.000264291 0.000469344 11 6 0.001640027 0.000510327 0.002146710 12 1 0.000170079 0.000064455 0.000249728 13 1 0.000084663 0.000028082 0.000045469 14 6 0.002151523 0.001223448 0.001776636 15 1 0.000110630 0.000069262 -0.000034753 16 1 0.000335502 0.000111312 0.000355128 17 16 -0.002518553 -0.000914329 -0.003380527 18 8 -0.003583272 -0.000464958 -0.001380157 19 8 -0.000482728 -0.000937860 -0.000345940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583272 RMS 0.000975603 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= -0.0002765115 Current lowest Hessian eigenvalue = 0.0000117576 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012438633 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # 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 1.473369 -1.395888 0.557390 2 1 0 1.253819 -2.388076 0.951424 3 6 0 2.554794 -1.169440 -0.217348 4 1 0 3.254166 -1.965482 -0.472219 5 6 0 2.823851 0.155470 -0.754294 6 1 0 3.701568 0.274213 -1.386443 7 6 0 1.998235 1.185259 -0.476351 8 1 0 2.175529 2.182478 -0.880679 9 6 0 0.823831 1.027982 0.389656 10 6 0 0.540663 -0.321617 0.919963 11 6 0 -0.570141 -0.599617 1.647816 12 1 0 -0.805220 -1.599303 1.987132 13 1 0 -1.192164 0.156942 2.108222 14 6 0 0.003357 2.078619 0.613015 15 1 0 -0.836321 2.064385 1.296701 16 1 0 0.130871 3.037292 0.127359 17 16 0 -2.056343 -0.279078 -0.314162 18 8 0 -1.823656 1.121102 -0.470750 19 8 0 -1.788261 -1.395110 -1.146917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089909 0.000000 3 C 1.349437 2.131581 0.000000 4 H 2.134426 2.491331 1.089846 0.000000 5 C 2.439473 3.441525 1.454678 2.182470 0.000000 6 H 3.395968 4.306376 2.183118 2.460124 1.088163 7 C 2.829563 3.919365 2.433403 3.391836 1.348837 8 H 3.919920 5.009601 3.437906 4.305330 2.131913 9 C 2.514991 3.488542 2.862403 3.950972 2.463733 10 C 1.468147 2.186283 2.463535 3.464616 2.871184 11 C 2.449288 2.647712 3.683579 4.580989 4.226047 12 H 2.697685 2.436082 4.041560 4.760368 4.874915 13 H 3.452741 3.714583 4.605134 5.561763 4.931772 14 C 3.773092 4.650757 4.212982 5.300966 3.677393 15 H 4.225486 4.930751 4.924391 6.008409 4.609489 16 H 4.651915 5.601313 4.867321 5.928087 4.041578 17 S 3.803384 4.123924 4.697308 5.574087 4.919232 18 O 4.273486 4.879319 4.947891 5.942329 4.755225 19 O 3.680067 3.826652 4.447152 5.119239 4.881601 6 7 8 9 10 6 H 0.000000 7 C 2.135325 0.000000 8 H 2.495208 1.090577 0.000000 9 C 3.464688 1.467627 2.184879 0.000000 10 C 3.958010 2.518906 3.490786 1.477439 0.000000 11 C 5.312043 3.780797 4.655324 2.484996 1.356813 12 H 5.933144 4.656382 5.604557 3.479707 2.140731 13 H 6.014569 4.232741 4.937376 2.788623 2.154917 14 C 4.574983 2.442201 2.638227 1.351630 2.478719 15 H 5.567441 3.457062 3.718356 2.157073 2.780471 16 H 4.761940 2.698433 2.434641 2.141570 3.475402 17 S 5.882980 4.313953 4.928381 3.240242 2.875641 18 O 5.664257 3.822433 4.157889 2.785347 3.099278 19 O 5.743016 4.630930 5.346181 3.880136 3.293671 11 12 13 14 15 11 C 0.000000 12 H 1.081558 0.000000 13 H 1.082251 1.802438 0.000000 14 C 2.927911 4.008628 2.712518 0.000000 15 H 2.700192 3.728306 2.103218 1.082907 0.000000 16 H 4.003788 5.082621 3.737734 1.082209 1.802601 17 S 2.482116 2.933301 2.608613 3.265081 3.094374 18 O 3.003414 3.805128 2.824798 2.330099 2.233495 19 O 3.150740 3.290946 3.655151 4.286496 4.341148 16 17 18 19 16 H 0.000000 17 S 3.997144 0.000000 18 O 2.801731 1.427994 0.000000 19 O 4.995301 1.418054 2.605720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037764 0.7881954 0.6743623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6753519601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775569217637E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072550 0.000009515 -0.000042914 2 1 -0.000011386 0.000000184 -0.000016716 3 6 -0.000063275 -0.000198964 -0.000305965 4 1 -0.000032914 -0.000028335 -0.000054541 5 6 0.000171095 -0.000187146 -0.000209530 6 1 -0.000005977 -0.000037207 -0.000045370 7 6 0.000679066 0.000094586 0.000254409 8 1 0.000076923 0.000004736 0.000023942 9 6 0.000812885 0.000400391 0.000548240 10 6 0.000528929 0.000293989 0.000486634 11 6 0.001585839 0.000583307 0.002026538 12 1 0.000164658 0.000072164 0.000240038 13 1 0.000088391 0.000039679 0.000053865 14 6 0.002055871 0.001119078 0.001689152 15 1 0.000110012 0.000067598 -0.000013070 16 1 0.000312199 0.000097213 0.000331696 17 16 -0.002518852 -0.000945520 -0.003322998 18 8 -0.003537481 -0.000442225 -0.001275154 19 8 -0.000488531 -0.000943044 -0.000368255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537481 RMS 0.000955477 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010545288 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59420 # 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 1.474042 -1.395836 0.557007 2 1 0 1.252914 -2.388029 0.950224 3 6 0 2.554196 -1.170896 -0.219316 4 1 0 3.251512 -1.967892 -0.476667 5 6 0 2.824978 0.154419 -0.755659 6 1 0 3.701393 0.271344 -1.390017 7 6 0 2.002972 1.185822 -0.474677 8 1 0 2.181717 2.183006 -0.878478 9 6 0 0.828851 1.031036 0.393294 10 6 0 0.543768 -0.319838 0.923422 11 6 0 -0.559627 -0.595674 1.660521 12 1 0 -0.793615 -1.593897 2.004382 13 1 0 -1.186993 0.161694 2.111686 14 6 0 0.016866 2.085154 0.623738 15 1 0 -0.830997 2.068041 1.296871 16 1 0 0.153882 3.048039 0.149407 17 16 0 -2.062423 -0.281276 -0.322107 18 8 0 -1.840704 1.118729 -0.476643 19 8 0 -1.790633 -1.399663 -1.148774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089937 0.000000 3 C 1.349077 2.131331 0.000000 4 H 2.134275 2.491370 1.089808 0.000000 5 C 2.439551 3.441724 1.455145 2.182652 0.000000 6 H 3.395804 4.306279 2.183267 2.459833 1.088202 7 C 2.830035 3.919865 2.433758 3.391868 1.348494 8 H 3.920399 5.010108 3.438297 4.305329 2.131674 9 C 2.516501 3.489986 2.863670 3.952174 2.464361 10 C 1.468823 2.186555 2.464137 3.465286 2.871959 11 C 2.448227 2.646198 3.682467 4.579884 4.225650 12 H 2.697478 2.435195 4.041238 4.760097 4.875310 13 H 3.453119 3.715269 4.604982 5.561927 4.931291 14 C 3.774269 4.652286 4.213151 5.301038 3.676406 15 H 4.225997 4.931471 4.924334 6.008416 4.608794 16 H 4.653706 5.603571 4.867943 5.928477 4.040660 17 S 3.810731 4.129007 4.702676 5.577317 4.925900 18 O 4.287075 4.889148 4.962232 5.954652 4.772455 19 O 3.683451 3.826988 4.449019 5.118382 4.886059 6 7 8 9 10 6 H 0.000000 7 C 2.135123 0.000000 8 H 2.495103 1.090587 0.000000 9 C 3.465375 1.468296 2.185105 0.000000 10 C 3.958799 2.520113 3.491983 1.478907 0.000000 11 C 5.311666 3.781496 4.656452 2.485944 1.355316 12 H 5.933478 4.657625 5.606110 3.481130 2.140162 13 H 6.014172 4.232492 4.937103 2.787876 2.153922 14 C 4.573931 2.441297 2.636817 1.350403 2.480205 15 H 5.566870 3.456598 3.717769 2.155673 2.780541 16 H 4.760745 2.697493 2.432477 2.140880 3.477600 17 S 5.887902 4.324707 4.939125 3.254755 2.888782 18 O 5.680418 3.844262 4.180195 2.809093 3.116947 19 O 5.745678 4.640105 5.356131 3.892039 3.302945 11 12 13 14 15 11 C 0.000000 12 H 1.081406 0.000000 13 H 1.082008 1.802320 0.000000 14 C 2.931569 4.012290 2.713478 0.000000 15 H 2.702084 3.729847 2.103525 1.082716 0.000000 16 H 4.008641 5.087853 3.738913 1.082086 1.801958 17 S 2.507599 2.957262 2.624109 3.289082 3.107538 18 O 3.024533 3.822331 2.835965 2.365456 2.250789 19 O 3.170790 3.312727 3.665080 4.307296 4.350523 16 17 18 19 16 H 0.000000 17 S 4.027241 0.000000 18 O 2.844740 1.425852 0.000000 19 O 5.024785 1.417052 2.607022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952557 0.7840966 0.6716705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2637618721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 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) = -0.823198454663E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.89D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074457 0.000029798 -0.000033719 2 1 -0.000012324 0.000002660 -0.000015146 3 6 -0.000082072 -0.000203031 -0.000330818 4 1 -0.000038055 -0.000029919 -0.000059079 5 6 0.000184358 -0.000188320 -0.000200133 6 1 -0.000004335 -0.000036628 -0.000043410 7 6 0.000716888 0.000096176 0.000296103 8 1 0.000082703 0.000006017 0.000032164 9 6 0.000835580 0.000391948 0.000555735 10 6 0.000550321 0.000314451 0.000491189 11 6 0.001488609 0.000631693 0.001859480 12 1 0.000153477 0.000076540 0.000222612 13 1 0.000089573 0.000048468 0.000058877 14 6 0.001916115 0.001001836 0.001560259 15 1 0.000107812 0.000064349 0.000004786 16 1 0.000282109 0.000083215 0.000299048 17 16 -0.002454821 -0.000956095 -0.003164854 18 8 -0.003409688 -0.000421535 -0.001148713 19 8 -0.000480706 -0.000911621 -0.000384382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409688 RMS 0.000912513 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009165990 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85992 # 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 1.474722 -1.395648 0.556687 2 1 0 1.251891 -2.387816 0.949076 3 6 0 2.553463 -1.172427 -0.221573 4 1 0 3.248348 -1.970586 -0.481729 5 6 0 2.826276 0.153262 -0.757021 6 1 0 3.701364 0.268357 -1.393602 7 6 0 2.008167 1.186460 -0.472616 8 1 0 2.188698 2.183688 -0.875526 9 6 0 0.834361 1.034106 0.397161 10 6 0 0.547258 -0.317788 0.927036 11 6 0 -0.549321 -0.591219 1.672800 12 1 0 -0.782267 -1.587940 2.021245 13 1 0 -1.181169 0.167022 2.115640 14 6 0 0.030042 2.091349 0.634153 15 1 0 -0.824872 2.071845 1.297982 16 1 0 0.175860 3.057954 0.170399 17 16 0 -2.068665 -0.283658 -0.330045 18 8 0 -1.858000 1.116389 -0.482235 19 8 0 -1.793086 -1.404269 -1.150818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089962 0.000000 3 C 1.348776 2.131120 0.000000 4 H 2.134154 2.491410 1.089772 0.000000 5 C 2.439601 3.441879 1.455536 2.182810 0.000000 6 H 3.395656 4.306194 2.183390 2.459594 1.088238 7 C 2.830426 3.920281 2.434074 3.391912 1.348216 8 H 3.920796 5.010531 3.438636 4.305337 2.131473 9 C 2.517780 3.491202 2.864775 3.953221 2.464904 10 C 1.469398 2.186781 2.464664 3.465869 2.872605 11 C 2.447359 2.644977 3.681537 4.578967 4.225274 12 H 2.697388 2.434573 4.041036 4.759953 4.875667 13 H 3.453408 3.715891 4.604797 5.562042 4.930719 14 C 3.775215 4.653494 4.213330 5.301132 3.675659 15 H 4.226247 4.931861 4.924175 6.008306 4.608132 16 H 4.655195 5.605407 4.868549 5.928884 4.040056 17 S 3.818169 4.133972 4.708051 5.580266 4.932916 18 O 4.300782 4.898931 4.976709 5.966926 4.790153 19 O 3.687034 3.827376 4.450813 5.117075 4.890755 6 7 8 9 10 6 H 0.000000 7 C 2.134958 0.000000 8 H 2.495006 1.090592 0.000000 9 C 3.465966 1.468859 2.185292 0.000000 10 C 3.959458 2.521119 3.492983 1.480139 0.000000 11 C 5.311311 3.782023 4.657340 2.486666 1.354037 12 H 5.933799 4.658665 5.607414 3.482277 2.139677 13 H 6.013666 4.232043 4.936600 2.786999 2.152970 14 C 4.573150 2.440644 2.635802 1.349391 2.481377 15 H 5.566329 3.456160 3.717291 2.154399 2.780411 16 H 4.759951 2.696908 2.431011 2.140329 3.479378 17 S 5.893142 4.336143 4.950807 3.269999 2.902494 18 O 5.697042 3.866814 4.203519 2.833534 3.134992 19 O 5.748531 4.649877 5.366920 3.904534 3.312873 11 12 13 14 15 11 C 0.000000 12 H 1.081263 0.000000 13 H 1.081789 1.802200 0.000000 14 C 2.934385 4.015101 2.713829 0.000000 15 H 2.703391 3.730811 2.103298 1.082557 0.000000 16 H 4.012426 5.091952 3.739383 1.081969 1.801478 17 S 2.532665 2.980694 2.640481 3.312840 3.121841 18 O 3.045118 3.839011 2.847517 2.400328 2.269234 19 O 3.190740 3.334287 3.676023 4.327732 4.360897 16 17 18 19 16 H 0.000000 17 S 4.056441 0.000000 18 O 2.886554 1.423964 0.000000 19 O 5.053098 1.416115 2.608627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869857 0.7799266 0.6689088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8527681953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868054153369E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072925 0.000045927 -0.000025427 2 1 -0.000012979 0.000004712 -0.000013523 3 6 -0.000099237 -0.000202311 -0.000346639 4 1 -0.000042335 -0.000030415 -0.000062019 5 6 0.000194230 -0.000184344 -0.000184291 6 1 -0.000002360 -0.000035300 -0.000040091 7 6 0.000739606 0.000097048 0.000328320 8 1 0.000086827 0.000006969 0.000039169 9 6 0.000841690 0.000377011 0.000550812 10 6 0.000559562 0.000326023 0.000485279 11 6 0.001368165 0.000656293 0.001670863 12 1 0.000138899 0.000077804 0.000200770 13 1 0.000088495 0.000054529 0.000061059 14 6 0.001757585 0.000886417 0.001409453 15 1 0.000104081 0.000060370 0.000018133 16 1 0.000250076 0.000070768 0.000262372 17 16 -0.002349935 -0.000951590 -0.002940409 18 8 -0.003232411 -0.000405536 -0.001017296 19 8 -0.000462883 -0.000854376 -0.000396536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232411 RMS 0.000856214 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008096611 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12564 # 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 1.475399 -1.395337 0.556420 2 1 0 1.250741 -2.387448 0.947969 3 6 0 2.552579 -1.174035 -0.224110 4 1 0 3.244663 -1.973552 -0.487403 5 6 0 2.827758 0.152016 -0.758353 6 1 0 3.701524 0.265261 -1.397134 7 6 0 2.013842 1.187178 -0.470167 8 1 0 2.196511 2.184532 -0.871804 9 6 0 0.840347 1.037216 0.401249 10 6 0 0.551110 -0.315480 0.930806 11 6 0 -0.539243 -0.586304 1.684613 12 1 0 -0.771313 -1.581511 2.037522 13 1 0 -1.174777 0.172894 2.119995 14 6 0 0.042930 2.097256 0.644204 15 1 0 -0.818044 2.075787 1.299879 16 1 0 0.196799 3.067100 0.190173 17 16 0 -2.075065 -0.286232 -0.337909 18 8 0 -1.875550 1.114019 -0.487541 19 8 0 -1.795609 -1.408864 -1.153078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089984 0.000000 3 C 1.348524 2.130943 0.000000 4 H 2.134056 2.491450 1.089740 0.000000 5 C 2.439632 3.442004 1.455867 2.182948 0.000000 6 H 3.395525 4.306124 2.183491 2.459394 1.088270 7 C 2.830757 3.920635 2.434360 3.391966 1.347988 8 H 3.921134 5.010893 3.438933 4.305352 2.131307 9 C 2.518865 3.492226 2.865735 3.954132 2.465372 10 C 1.469886 2.186968 2.465122 3.466374 2.873141 11 C 2.446658 2.644014 3.680763 4.578216 4.224914 12 H 2.697413 2.434207 4.040949 4.759937 4.875997 13 H 3.453629 3.716469 4.604588 5.562123 4.930073 14 C 3.775961 4.654423 4.213508 5.301237 3.675105 15 H 4.226265 4.931955 4.923919 6.008088 4.607504 16 H 4.656425 5.606883 4.869143 5.929314 4.039724 17 S 3.825667 4.138789 4.713410 5.582912 4.940295 18 O 4.314577 4.908630 4.991283 5.979104 4.808316 19 O 3.690807 3.827829 4.452512 5.115305 4.895680 6 7 8 9 10 6 H 0.000000 7 C 2.134823 0.000000 8 H 2.494922 1.090594 0.000000 9 C 3.466471 1.469335 2.185447 0.000000 10 C 3.960009 2.521962 3.493824 1.481173 0.000000 11 C 5.310973 3.782401 4.658020 2.487189 1.352938 12 H 5.934113 4.659531 5.608497 3.483184 2.139266 13 H 6.013073 4.231431 4.935903 2.786013 2.152061 14 C 4.572589 2.440197 2.635111 1.348550 2.482274 15 H 5.565822 3.455759 3.716931 2.153237 2.780100 16 H 4.759511 2.696628 2.430138 2.139892 3.480793 17 S 5.898736 4.348287 4.963475 3.285955 2.916726 18 O 5.714149 3.890119 4.227924 2.858661 3.153388 19 O 5.751585 4.660228 5.378535 3.917589 3.323425 11 12 13 14 15 11 C 0.000000 12 H 1.081129 0.000000 13 H 1.081593 1.802089 0.000000 14 C 2.936472 4.017170 2.713658 0.000000 15 H 2.704159 3.731237 2.102582 1.082426 0.000000 16 H 4.015279 5.095049 3.739233 1.081858 1.801126 17 S 2.557223 3.003363 2.657557 3.336385 3.137130 18 O 3.065138 3.855018 2.859378 2.434783 2.288708 19 O 3.210538 3.355431 3.687873 4.347796 4.372119 16 17 18 19 16 H 0.000000 17 S 4.084736 0.000000 18 O 2.927191 1.422287 0.000000 19 O 5.080184 1.415239 2.610416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789890 0.7756949 0.6660773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4431428638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909705680567E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068482 0.000057913 -0.000019545 2 1 -0.000013505 0.000006325 -0.000012128 3 6 -0.000113415 -0.000197678 -0.000353282 4 1 -0.000045600 -0.000029919 -0.000063301 5 6 0.000201329 -0.000176358 -0.000163654 6 1 -0.000000203 -0.000033463 -0.000035876 7 6 0.000749516 0.000096706 0.000351083 8 1 0.000089373 0.000007458 0.000044736 9 6 0.000833322 0.000358480 0.000535741 10 6 0.000557146 0.000329674 0.000470184 11 6 0.001238202 0.000660045 0.001477836 12 1 0.000122852 0.000076470 0.000177121 13 1 0.000085629 0.000058073 0.000061067 14 6 0.001596234 0.000780933 0.001250700 15 1 0.000099164 0.000056323 0.000027001 16 1 0.000219217 0.000060355 0.000225443 17 16 -0.002221231 -0.000936342 -0.002676874 18 8 -0.003028431 -0.000394065 -0.000890418 19 8 -0.000438077 -0.000780929 -0.000405835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028431 RMS 0.000793261 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007244924 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39136 # 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 1.476057 -1.394912 0.556185 2 1 0 1.249444 -2.386937 0.946875 3 6 0 2.551540 -1.175712 -0.226907 4 1 0 3.240465 -1.976772 -0.493655 5 6 0 2.829441 0.150694 -0.759622 6 1 0 3.701914 0.262070 -1.400545 7 6 0 2.020011 1.187980 -0.467331 8 1 0 2.205182 2.185537 -0.867311 9 6 0 0.846790 1.040382 0.405536 10 6 0 0.555289 -0.312930 0.934716 11 6 0 -0.529414 -0.580988 1.695927 12 1 0 -0.760853 -1.574697 2.053058 13 1 0 -1.167899 0.179260 2.124680 14 6 0 0.055578 2.102937 0.653840 15 1 0 -0.810605 2.079888 1.302388 16 1 0 0.216762 3.075562 0.208636 17 16 0 -2.081619 -0.289006 -0.345628 18 8 0 -1.893352 1.111567 -0.492573 19 8 0 -1.798189 -1.413388 -1.155584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090003 0.000000 3 C 1.348312 2.130795 0.000000 4 H 2.133977 2.491491 1.089710 0.000000 5 C 2.439650 3.442106 1.456148 2.183069 0.000000 6 H 3.395412 4.306069 2.183576 2.459227 1.088300 7 C 2.831043 3.920942 2.434619 3.392028 1.347803 8 H 3.921426 5.011210 3.439197 4.305373 2.131169 9 C 2.519787 3.493092 2.866571 3.954926 2.465773 10 C 1.470301 2.187122 2.465518 3.466811 2.873585 11 C 2.446099 2.643268 3.680118 4.577605 4.224569 12 H 2.697539 2.434064 4.040963 4.760037 4.876305 13 H 3.453795 3.717007 4.604362 5.562178 4.929375 14 C 3.776539 4.655121 4.213678 5.301346 3.674703 15 H 4.226095 4.931807 4.923586 6.007780 4.606909 16 H 4.657441 5.608060 4.869726 5.929762 4.039612 17 S 3.833191 4.143411 4.718740 5.585252 4.948053 18 O 4.328423 4.918201 5.005926 5.991153 4.826941 19 O 3.694751 3.828341 4.454108 5.113080 4.900826 6 7 8 9 10 6 H 0.000000 7 C 2.134712 0.000000 8 H 2.494848 1.090593 0.000000 9 C 3.466904 1.469737 2.185577 0.000000 10 C 3.960469 2.522672 3.494536 1.482045 0.000000 11 C 5.310651 3.782657 4.658525 2.487546 1.351990 12 H 5.934423 4.660252 5.609392 3.483889 2.138919 13 H 6.012416 4.230698 4.935062 2.784953 2.151196 14 C 4.572204 2.439911 2.634677 1.347848 2.482945 15 H 5.565351 3.455400 3.716682 2.152180 2.779645 16 H 4.759358 2.696592 2.429737 2.139548 3.481907 17 S 5.904725 4.361154 4.977165 3.302589 2.931405 18 O 5.731758 3.914190 4.253448 2.884449 3.172096 19 O 5.754850 4.671130 5.390950 3.931157 3.334550 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.081420 1.801994 0.000000 14 C 2.937960 4.018627 2.713079 0.000000 15 H 2.704477 3.731216 2.101478 1.082321 0.000000 16 H 4.017358 5.097307 3.738593 1.081752 1.800873 17 S 2.581189 3.025082 2.675178 3.359752 3.153266 18 O 3.084574 3.870246 2.871496 2.468888 2.309084 19 O 3.230139 3.376014 3.700530 4.367494 4.384053 16 17 18 19 16 H 0.000000 17 S 4.112187 0.000000 18 O 2.966741 1.420789 0.000000 19 O 5.106055 1.414424 2.612285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712842 0.7714114 0.6631760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0355072363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\altxylene+so2b_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948005329940E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061385 0.000066182 -0.000017027 2 1 -0.000014029 0.000007526 -0.000011163 3 6 -0.000123585 -0.000189829 -0.000351139 4 1 -0.000047765 -0.000028577 -0.000062958 5 6 0.000206428 -0.000165531 -0.000139594 6 1 0.000002046 -0.000031310 -0.000031116 7 6 0.000748651 0.000094849 0.000364862 8 1 0.000090458 0.000007418 0.000048798 9 6 0.000812851 0.000338154 0.000512445 10 6 0.000544140 0.000326707 0.000446945 11 6 0.001107942 0.000647118 0.001291428 12 1 0.000106756 0.000073201 0.000153556 13 1 0.000081500 0.000059464 0.000059507 14 6 0.001441596 0.000688811 0.001093871 15 1 0.000093490 0.000052592 0.000031932 16 1 0.000191245 0.000051903 0.000190737 17 16 -0.002080597 -0.000913543 -0.002395753 18 8 -0.002813621 -0.000385915 -0.000772856 19 8 -0.000408890 -0.000699221 -0.000412476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813621 RMS 0.000728287 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574543 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65709 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00407 -2.65709 2 -0.00369 -2.39136 3 -0.00327 -2.12564 4 -0.00282 -1.85992 5 -0.00235 -1.59420 6 -0.00185 -1.32848 7 -0.00135 -1.06277 8 -0.00087 -0.79706 9 -0.00045 -0.53136 10 -0.00013 -0.26570 11 0.00000 0.00000 12 -0.00017 0.26569 13 -0.00080 0.53132 14 -0.00205 0.79699 15 -0.00414 1.06269 16 -0.00719 1.32840 17 -0.01123 1.59413 18 -0.01618 1.85986 19 -0.02182 2.12559 20 -0.02788 2.39132 21 -0.03408 2.65705 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 21 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476057 -1.394912 0.556185 2 1 0 1.249444 -2.386937 0.946875 3 6 0 2.551540 -1.175712 -0.226907 4 1 0 3.240465 -1.976772 -0.493655 5 6 0 2.829441 0.150694 -0.759622 6 1 0 3.701914 0.262070 -1.400545 7 6 0 2.020011 1.187980 -0.467331 8 1 0 2.205182 2.185537 -0.867311 9 6 0 0.846790 1.040382 0.405536 10 6 0 0.555289 -0.312930 0.934716 11 6 0 -0.529414 -0.580988 1.695927 12 1 0 -0.760853 -1.574697 2.053058 13 1 0 -1.167899 0.179260 2.124680 14 6 0 0.055578 2.102937 0.653840 15 1 0 -0.810605 2.079888 1.302388 16 1 0 0.216762 3.075562 0.208636 17 16 0 -2.081619 -0.289006 -0.345628 18 8 0 -1.893352 1.111567 -0.492573 19 8 0 -1.798189 -1.413388 -1.155584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090003 0.000000 3 C 1.348312 2.130795 0.000000 4 H 2.133977 2.491491 1.089710 0.000000 5 C 2.439650 3.442106 1.456148 2.183069 0.000000 6 H 3.395412 4.306069 2.183576 2.459227 1.088300 7 C 2.831043 3.920942 2.434619 3.392028 1.347803 8 H 3.921426 5.011210 3.439197 4.305373 2.131169 9 C 2.519787 3.493092 2.866571 3.954926 2.465773 10 C 1.470301 2.187122 2.465518 3.466811 2.873585 11 C 2.446099 2.643268 3.680118 4.577605 4.224569 12 H 2.697539 2.434064 4.040963 4.760037 4.876305 13 H 3.453795 3.717007 4.604362 5.562178 4.929375 14 C 3.776539 4.655121 4.213678 5.301346 3.674703 15 H 4.226095 4.931807 4.923586 6.007780 4.606909 16 H 4.657441 5.608060 4.869726 5.929762 4.039612 17 S 3.833191 4.143411 4.718740 5.585252 4.948053 18 O 4.328423 4.918201 5.005926 5.991153 4.826941 19 O 3.694751 3.828341 4.454108 5.113080 4.900826 6 7 8 9 10 6 H 0.000000 7 C 2.134712 0.000000 8 H 2.494848 1.090593 0.000000 9 C 3.466904 1.469737 2.185577 0.000000 10 C 3.960469 2.522672 3.494536 1.482045 0.000000 11 C 5.310651 3.782657 4.658525 2.487546 1.351990 12 H 5.934423 4.660252 5.609392 3.483889 2.138919 13 H 6.012416 4.230698 4.935062 2.784953 2.151196 14 C 4.572204 2.439911 2.634677 1.347848 2.482945 15 H 5.565351 3.455400 3.716682 2.152180 2.779645 16 H 4.759358 2.696592 2.429737 2.139548 3.481907 17 S 5.904725 4.361154 4.977165 3.302589 2.931405 18 O 5.731758 3.914190 4.253448 2.884449 3.172096 19 O 5.754850 4.671130 5.390950 3.931157 3.334550 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.081420 1.801994 0.000000 14 C 2.937960 4.018627 2.713079 0.000000 15 H 2.704477 3.731216 2.101478 1.082321 0.000000 16 H 4.017358 5.097307 3.738593 1.081752 1.800873 17 S 2.581189 3.025082 2.675178 3.359752 3.153266 18 O 3.084574 3.870246 2.871496 2.468888 2.309084 19 O 3.230139 3.376014 3.700530 4.367494 4.384053 16 17 18 19 16 H 0.000000 17 S 4.112187 0.000000 18 O 2.966741 1.420789 0.000000 19 O 5.106055 1.414424 2.612285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712842 0.7714114 0.6631760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18045 -1.10484 -1.09102 -1.01468 -0.99132 Alpha occ. eigenvalues -- -0.90342 -0.83921 -0.76938 -0.73748 -0.71748 Alpha occ. eigenvalues -- -0.63015 -0.60862 -0.59283 -0.56000 -0.54015 Alpha occ. eigenvalues -- -0.53798 -0.52713 -0.52332 -0.50818 -0.49143 Alpha occ. eigenvalues -- -0.48434 -0.45001 -0.43759 -0.43409 -0.42695 Alpha occ. eigenvalues -- -0.40151 -0.39179 -0.34721 -0.31692 Alpha virt. eigenvalues -- -0.03200 -0.00920 0.02096 0.03633 0.04055 Alpha virt. eigenvalues -- 0.09386 0.10833 0.13902 0.14244 0.15440 Alpha virt. eigenvalues -- 0.16825 0.18708 0.19329 0.19800 0.20947 Alpha virt. eigenvalues -- 0.21215 0.21599 0.21936 0.22124 0.22471 Alpha virt. eigenvalues -- 0.22587 0.22688 0.23579 0.29808 0.30719 Alpha virt. eigenvalues -- 0.31181 0.31970 0.34903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214496 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.841611 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088403 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.855273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.178277 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848911 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.120406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851625 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.041933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.864657 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.467013 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832022 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831745 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.237265 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847120 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.835723 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611432 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.591791 Mulliken charges: 1 1 C -0.214496 2 H 0.158389 3 C -0.088403 4 H 0.144727 5 C -0.178277 6 H 0.151089 7 C -0.120406 8 H 0.148375 9 C -0.041933 10 C 0.135343 11 C -0.467013 12 H 0.167978 13 H 0.168255 14 C -0.237265 15 H 0.159703 16 H 0.152880 17 S 1.164277 18 O -0.611432 19 O -0.591791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056107 3 C 0.056324 5 C -0.027188 7 C 0.027968 9 C -0.041933 10 C 0.135343 11 C -0.130779 14 C 0.075319 17 S 1.164277 18 O -0.611432 19 O -0.591791 APT charges: 1 1 C -0.214496 2 H 0.158389 3 C -0.088403 4 H 0.144727 5 C -0.178277 6 H 0.151089 7 C -0.120406 8 H 0.148375 9 C -0.041933 10 C 0.135343 11 C -0.467013 12 H 0.167978 13 H 0.168255 14 C -0.237265 15 H 0.159703 16 H 0.152880 17 S 1.164277 18 O -0.611432 19 O -0.591791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056107 3 C 0.056324 5 C -0.027188 7 C 0.027968 9 C -0.041933 10 C 0.135343 11 C -0.130779 14 C 0.075319 17 S 1.164277 18 O -0.611432 19 O -0.591791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1932 Y= 0.7486 Z= 1.9324 Tot= 2.0813 N-N= 3.370355072363D+02 E-N=-6.026290311787D+02 KE=-3.434195117161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.166 -11.968 122.266 -29.421 3.754 46.284 This type of calculation cannot be archived. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 17:59:03 2018.