Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10212. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(4,13)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=4,102=13/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=13/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=4,102=13/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.51554 -1.17108 -0.23128 C 1.42773 -1.40203 0.54121 C 0.48963 -0.33523 0.88062 C 0.76281 0.99854 0.35242 C 1.93601 1.17363 -0.49818 C 2.77868 0.14896 -0.76681 H 3.2195 -1.96639 -0.47674 H 1.21468 -2.39397 0.93857 H 2.11024 2.17184 -0.90083 H 3.66176 0.27911 -1.38856 S -2.0655 -0.27945 -0.28932 O -1.76712 1.13237 -0.44932 C -0.12923 2.0219 0.52466 H -0.88669 2.04198 1.3006 H -0.05777 2.94963 -0.03004 C -0.67843 -0.62058 1.54616 H -0.91003 -1.62709 1.87109 H -1.24502 0.12948 2.08546 O -1.81727 -1.38212 -1.15859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515536 -1.171076 -0.231275 2 6 0 1.427727 -1.402029 0.541207 3 6 0 0.489633 -0.335228 0.880616 4 6 0 0.762807 0.998536 0.352420 5 6 0 1.936012 1.173625 -0.498179 6 6 0 2.778681 0.148960 -0.766805 7 1 0 3.219497 -1.966394 -0.476744 8 1 0 1.214678 -2.393967 0.938573 9 1 0 2.110237 2.171839 -0.900826 10 1 0 3.661761 0.279111 -1.388559 11 16 0 -2.065502 -0.279449 -0.289320 12 8 0 -1.767117 1.132369 -0.449316 13 6 0 -0.129226 2.021899 0.524663 14 1 0 -0.886691 2.041981 1.300595 15 1 0 -0.057766 2.949633 -0.030042 16 6 0 -0.678430 -0.620583 1.546158 17 1 0 -0.910031 -1.627089 1.871091 18 1 0 -1.245021 0.129476 2.085461 19 8 0 -1.817268 -1.382124 -1.158592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457484 1.460576 0.000000 4 C 2.849557 2.498094 1.460322 0.000000 5 C 2.429961 2.823592 2.503942 1.459652 0.000000 6 C 1.448631 2.437527 2.861499 2.457273 1.353584 7 H 1.090113 2.136626 3.457642 3.938737 3.392272 8 H 2.134535 1.089601 2.183450 3.472296 3.913092 9 H 3.433314 3.913798 3.476389 2.182392 1.090372 10 H 2.180867 3.397225 3.948286 3.457241 2.138023 11 S 4.667363 3.761995 2.810796 3.169291 4.262295 12 O 4.867701 4.196586 3.002579 2.657293 3.703681 13 C 4.214415 3.761337 2.462872 1.368453 2.455806 14 H 4.923973 4.218342 2.778808 2.169944 3.457930 15 H 4.862368 4.633571 3.452427 2.150906 2.710813 16 C 3.696448 2.460992 1.374316 2.474615 3.772771 17 H 4.045046 2.698955 2.146859 3.463908 4.642995 18 H 4.604399 3.445839 2.162551 2.791070 4.228997 19 O 4.435950 3.663292 3.252100 3.821974 4.588585 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438153 2.491032 0.000000 9 H 2.134671 4.305261 5.003199 0.000000 10 H 1.087818 2.463594 4.306867 2.495502 0.000000 11 S 4.886475 5.550867 4.091270 4.880527 5.858486 12 O 4.661778 5.871065 4.822072 4.039583 5.575208 13 C 3.692115 5.303135 4.634358 2.658890 4.590132 14 H 4.614393 6.007228 4.921834 3.720846 5.570249 15 H 4.053643 5.925143 5.577758 2.462410 4.776205 16 C 4.230084 4.593166 2.664190 4.643492 5.315945 17 H 4.870261 4.762401 2.443784 5.589043 5.929604 18 H 4.932137 5.557831 3.705838 4.934259 6.013960 19 O 4.860089 5.116179 3.822908 5.303055 5.729952 11 12 13 14 15 11 S 0.000000 12 O 1.451848 0.000000 13 C 3.115756 2.102994 0.000000 14 H 3.050649 2.159799 1.084540 0.000000 15 H 3.811194 2.529846 1.083280 1.811503 0.000000 16 C 2.325795 2.870539 2.885791 2.681962 3.951718 17 H 2.796180 3.705873 3.967069 3.713231 5.028623 18 H 2.545583 2.775513 2.694875 2.098116 3.719975 19 O 1.425884 2.613094 4.155744 4.317183 4.809739 16 17 18 19 16 C 0.000000 17 H 1.082716 0.000000 18 H 1.083726 1.801026 0.000000 19 O 3.031925 3.172076 3.624401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575518 0.8107642 0.6888564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623425054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824566116E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00813 0.02267 0.03183 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141897 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079279 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857451 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838211 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846396 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808463 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645464 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.101494 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852579 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.529618 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826679 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.058293 2 C -0.243017 3 C 0.191556 4 C -0.141897 5 C -0.079279 6 C -0.209053 7 H 0.142549 8 H 0.161789 9 H 0.143519 10 H 0.153604 11 S 1.191537 12 O -0.645464 13 C -0.101494 14 H 0.151137 15 H 0.147421 16 C -0.529618 17 H 0.173599 18 H 0.173321 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084256 2 C -0.081228 3 C 0.191556 4 C -0.141897 5 C 0.064239 6 C -0.055449 11 S 1.191537 12 O -0.645464 13 C 0.197064 16 C -0.182698 19 O -0.621917 APT charges: 1 1 C -0.058293 2 C -0.243017 3 C 0.191556 4 C -0.141897 5 C -0.079279 6 C -0.209053 7 H 0.142549 8 H 0.161789 9 H 0.143519 10 H 0.153604 11 S 1.191537 12 O -0.645464 13 C -0.101494 14 H 0.151137 15 H 0.147421 16 C -0.529618 17 H 0.173599 18 H 0.173321 19 O -0.621917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084256 2 C -0.081228 3 C 0.191556 4 C -0.141897 5 C 0.064239 6 C -0.055449 11 S 1.191537 12 O -0.645464 13 C 0.197064 16 C -0.182698 19 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4344 Y= 1.3979 Z= 2.4963 Tot= 2.8939 N-N= 3.410623425054D+02 E-N=-6.107049218091D+02 KE=-3.438845601390D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.484 -5.267 124.279 -19.023 1.579 50.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002471 -0.000001755 0.000001516 2 6 0.000003461 -0.000001050 -0.000002017 3 6 -0.000021821 -0.000004189 0.000017764 4 6 -0.000004205 0.000001813 -0.000000835 5 6 0.000002652 -0.000001105 -0.000000389 6 6 -0.000000958 0.000003427 0.000000864 7 1 -0.000000075 0.000000080 0.000000321 8 1 0.000000076 -0.000000029 0.000000118 9 1 -0.000000369 -0.000000132 -0.000000893 10 1 -0.000000013 0.000000042 -0.000000008 11 16 -0.000000690 -0.000001877 -0.000008827 12 8 0.000005265 -0.000008216 0.000011220 13 6 -0.000007263 -0.000005817 -0.000005268 14 1 0.000004626 0.000000498 0.000002876 15 1 0.000001705 -0.000000570 -0.000000732 16 6 0.000018165 0.000010526 -0.000012244 17 1 -0.000001152 0.000004876 -0.000006289 18 1 0.000003811 -0.000000676 0.000001647 19 8 -0.000000742 0.000004155 0.000001175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021821 RMS 0.000005961 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: 4 13 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 2.557526 -1.160498 -0.211017 2 6 0 1.468553 -1.391678 0.562066 3 6 0 0.531052 -0.325745 0.897253 4 6 0 0.802614 1.003898 0.370041 5 6 0 1.974828 1.182653 -0.477454 6 6 0 2.819974 0.158084 -0.745765 7 1 0 3.261214 -1.956438 -0.455472 8 1 0 1.256200 -2.383638 0.959534 9 1 0 2.149091 2.180948 -0.879716 10 1 0 3.703354 0.290338 -1.366531 11 16 0 -2.019366 -0.269427 -0.262520 12 8 0 -1.709750 1.146845 -0.421637 13 6 0 -0.104651 2.022298 0.532929 14 1 0 -0.842619 2.051388 1.328230 15 1 0 -0.039477 2.945315 -0.031126 16 6 0 -0.648455 -0.611672 1.552360 17 1 0 -0.876640 -1.618970 1.878024 18 1 0 -1.201878 0.136592 2.108458 19 8 0 -1.773932 -1.370188 -1.137657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355346 0.000000 3 C 2.455946 1.458585 0.000000 4 C 2.846393 2.493819 1.455902 0.000000 5 C 2.429173 2.822072 2.499914 1.457493 0.000000 6 C 1.446891 2.436908 2.858805 2.455640 1.354992 7 H 1.090164 2.137281 3.455837 3.935706 3.392516 8 H 2.135348 1.089523 2.182806 3.468234 3.911495 9 H 3.432089 3.912227 3.472633 2.181820 1.090310 10 H 2.180151 3.397498 3.945602 3.455307 2.138805 11 S 4.663110 3.755658 2.802299 3.159915 4.255387 12 O 4.855701 4.184899 2.988175 2.638022 3.685174 13 C 4.215546 3.759129 2.459706 1.373608 2.459697 14 H 4.924071 4.217016 2.779114 2.173052 3.457340 15 H 4.861531 4.629853 3.447786 2.153869 2.713597 16 C 3.699868 2.463903 1.379187 2.472559 3.771121 17 H 4.045712 2.698766 2.148474 3.460252 4.639853 18 H 4.603859 3.443565 2.164213 2.791469 4.227604 19 O 4.434428 3.661042 3.247256 3.814188 4.583237 6 7 8 9 10 6 C 0.000000 7 H 2.179488 0.000000 8 H 3.437119 2.490948 0.000000 9 H 2.135417 4.305202 5.001554 0.000000 10 H 1.087751 2.464451 4.306888 2.495422 0.000000 11 S 4.882162 5.546870 4.085663 4.874556 5.855058 12 O 4.647699 5.860205 4.813398 4.021176 5.561306 13 C 3.696456 5.304369 4.631002 2.664599 4.594403 14 H 4.615262 6.007139 4.920410 3.720502 5.570360 15 H 4.056578 5.924679 5.572964 2.468641 4.779225 16 C 4.231301 4.596227 2.668149 4.641118 5.317122 17 H 4.868999 4.762450 2.444862 5.585656 5.928654 18 H 4.931769 5.556411 3.703206 4.933311 6.013359 19 O 4.857280 5.114857 3.821909 5.297849 5.728036 11 12 13 14 15 11 S 0.000000 12 O 1.458426 0.000000 13 C 3.090449 2.062512 0.000000 14 H 3.049820 2.152243 1.085333 0.000000 15 H 3.782601 2.485317 1.083682 1.814385 0.000000 16 C 2.300069 2.848753 2.876240 2.679519 3.940868 17 H 2.776511 3.692187 3.957787 3.711464 5.017808 18 H 2.540605 2.771268 2.691112 2.098635 3.717246 19 O 1.427508 2.617682 4.133559 4.319158 4.780827 16 17 18 19 16 C 0.000000 17 H 1.082948 0.000000 18 H 1.084168 1.800244 0.000000 19 O 3.013011 3.156161 3.624209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663653 0.8141284 0.6909595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4280790729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.078136 0.017437 0.037563 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557989371805E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=8.90D-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=5.96D-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 0.000145022 0.000234065 -0.000060137 2 6 -0.000197594 0.000171640 0.000187813 3 6 0.000329561 0.000143148 -0.000545741 4 6 0.000154915 -0.000771123 -0.000286901 5 6 -0.000405180 0.000042357 0.000198665 6 6 0.000025213 -0.000187044 0.000127141 7 1 -0.000001699 0.000005620 0.000007945 8 1 -0.000001927 0.000008221 0.000005112 9 1 -0.000023357 -0.000003888 0.000006329 10 1 -0.000003293 0.000014468 0.000013790 11 16 0.001200336 -0.000229176 0.001932737 12 8 0.002416925 0.001267392 0.001149228 13 6 -0.002414447 -0.000875529 -0.001287062 14 1 0.000192198 0.000064362 0.000009754 15 1 -0.000155348 -0.000120624 -0.000120077 16 6 -0.001580959 0.000024291 -0.001429999 17 1 -0.000041807 -0.000003601 -0.000079134 18 1 0.000100978 -0.000089894 0.000044928 19 8 0.000260461 0.000305315 0.000125609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416925 RMS 0.000709136 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 = 0.071806602 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # 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 2.558175 -1.159140 -0.211063 2 6 0 1.467800 -1.390395 0.563106 3 6 0 0.531884 -0.325157 0.893725 4 6 0 0.801805 0.999491 0.367871 5 6 0 1.972348 1.182457 -0.476201 6 6 0 2.819938 0.157460 -0.744776 7 1 0 3.261048 -1.956124 -0.454695 8 1 0 1.255976 -2.382495 0.960246 9 1 0 2.146836 2.180647 -0.878412 10 1 0 3.703205 0.291994 -1.365093 11 16 0 -2.015286 -0.269262 -0.256152 12 8 0 -1.694104 1.153447 -0.413703 13 6 0 -0.122642 2.013149 0.521179 14 1 0 -0.837511 2.053402 1.337611 15 1 0 -0.060231 2.932600 -0.049755 16 6 0 -0.660145 -0.611421 1.538961 17 1 0 -0.882865 -1.619329 1.867342 18 1 0 -1.198058 0.134416 2.113718 19 8 0 -1.772204 -1.368290 -1.136945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357106 0.000000 3 C 2.453964 1.456015 0.000000 4 C 2.842479 2.488617 1.450541 0.000000 5 C 2.428285 2.820336 2.494901 1.454684 0.000000 6 C 1.444578 2.436122 2.855310 2.453540 1.356893 7 H 1.090216 2.138156 3.453495 3.931939 3.392919 8 H 2.136419 1.089428 2.182058 3.463381 3.909662 9 H 3.430558 3.910423 3.468082 2.181161 1.090231 10 H 2.179143 3.397855 3.942132 3.452801 2.139840 11 S 4.659448 3.749668 2.795249 3.152005 4.249368 12 O 4.844687 4.174077 2.975006 2.619947 3.667099 13 C 4.217389 3.757042 2.456596 1.380438 2.464508 14 H 4.924378 4.215928 2.780255 2.176805 3.455975 15 H 4.860494 4.625879 3.442925 2.157413 2.715922 16 C 3.704074 2.467233 1.385355 2.470584 3.769469 17 H 4.046270 2.697975 2.150425 3.456117 4.636210 18 H 4.602954 3.440384 2.166170 2.792094 4.225819 19 O 4.433191 3.659001 3.243543 3.807411 4.578707 6 7 8 9 10 6 C 0.000000 7 H 2.178523 0.000000 8 H 3.435761 2.490816 0.000000 9 H 2.136401 4.305099 4.999657 0.000000 10 H 1.087682 2.465433 4.306857 2.495226 0.000000 11 S 4.878549 5.542980 4.080017 4.869551 5.851999 12 O 4.634455 5.850183 4.805580 4.002988 5.547808 13 C 3.702026 5.306299 4.627640 2.671599 4.599728 14 H 4.616044 6.007233 4.919581 3.719312 5.570032 15 H 4.059535 5.924060 5.568011 2.474520 4.781878 16 C 4.232920 4.599853 2.672664 4.638802 5.318694 17 H 4.867330 4.762070 2.445381 5.581942 5.927380 18 H 4.931107 5.554344 3.699679 4.932365 6.012432 19 O 4.854841 5.113183 3.820563 5.293455 5.726142 11 12 13 14 15 11 S 0.000000 12 O 1.466997 0.000000 13 C 3.065247 2.020540 0.000000 14 H 3.053195 2.147270 1.085919 0.000000 15 H 3.757228 2.442823 1.084090 1.817123 0.000000 16 C 2.275063 2.827849 2.865860 2.678298 3.929885 17 H 2.759400 3.680973 3.947783 3.711014 5.007200 18 H 2.539115 2.769900 2.687441 2.101153 3.715522 19 O 1.429247 2.624564 4.111515 4.324933 4.755049 16 17 18 19 16 C 0.000000 17 H 1.083198 0.000000 18 H 1.084421 1.798797 0.000000 19 O 2.994996 3.143196 3.626924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746221 0.8172358 0.6928536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7616815983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000219 -0.000117 -0.000108 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620414426805E-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=3.71D-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 0.000292144 0.000484864 -0.000110684 2 6 -0.000358386 0.000408675 0.000397641 3 6 0.000605641 0.000240649 -0.001197010 4 6 0.000143160 -0.001574631 -0.000675905 5 6 -0.000833222 0.000042226 0.000467141 6 6 0.000044669 -0.000358184 0.000292100 7 1 -0.000006960 0.000008662 0.000014786 8 1 -0.000005748 0.000023810 0.000013733 9 1 -0.000051768 -0.000007684 0.000027204 10 1 -0.000005706 0.000036258 0.000029653 11 16 0.002926654 -0.000326232 0.004743437 12 8 0.005980489 0.002998881 0.002962875 13 6 -0.005654491 -0.002422543 -0.003253583 14 1 0.000307513 0.000101392 0.000105727 15 1 -0.000436421 -0.000273063 -0.000374409 16 6 -0.003641013 0.000091107 -0.003616760 17 1 -0.000121322 -0.000008192 -0.000213558 18 1 0.000171034 -0.000135205 0.000109279 19 8 0.000643733 0.000669209 0.000278333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980489 RMS 0.001715779 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 = 0.000004386 at pt 68 Maximum DWI gradient std dev = 0.039682750 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53130 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558974 -1.157681 -0.211299 2 6 0 1.466955 -1.389020 0.564271 3 6 0 0.533321 -0.324449 0.890014 4 6 0 0.801588 0.994773 0.365715 5 6 0 1.969916 1.182371 -0.474678 6 6 0 2.820007 0.156529 -0.743807 7 1 0 3.260712 -1.955962 -0.454177 8 1 0 1.255669 -2.381377 0.960772 9 1 0 2.144782 2.180300 -0.877127 10 1 0 3.702918 0.293506 -1.363992 11 16 0 -2.011547 -0.269497 -0.250022 12 8 0 -1.678606 1.161088 -0.405847 13 6 0 -0.141261 2.004091 0.509481 14 1 0 -0.830767 2.056765 1.347544 15 1 0 -0.078955 2.921014 -0.066477 16 6 0 -0.671944 -0.611013 1.526019 17 1 0 -0.887870 -1.619441 1.858266 18 1 0 -1.193088 0.131934 2.120083 19 8 0 -1.770518 -1.366798 -1.136350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359239 0.000000 3 C 2.451619 1.452960 0.000000 4 C 2.838029 2.482862 1.444715 0.000000 5 C 2.427386 2.818588 2.489316 1.451360 0.000000 6 C 1.441822 2.435270 2.851253 2.451062 1.359204 7 H 1.090265 2.139210 3.450702 3.927639 3.393480 8 H 2.137706 1.089324 2.181226 3.458131 3.907808 9 H 3.428848 3.908595 3.463142 2.180436 1.090140 10 H 2.177901 3.398326 3.938116 3.449837 2.141088 11 S 4.656182 3.743846 2.789096 3.145034 4.243871 12 O 4.834421 4.163981 2.962887 2.602755 3.649234 13 C 4.219905 3.755338 2.453969 1.388653 2.469992 14 H 4.924733 4.215030 2.782130 2.180917 3.453821 15 H 4.859567 4.622128 3.438427 2.161608 2.717974 16 C 3.708901 2.470859 1.392582 2.469038 3.768082 17 H 4.046857 2.696798 2.152743 3.451969 4.632464 18 H 4.601784 3.436522 2.168374 2.793033 4.223837 19 O 4.432150 3.657026 3.240419 3.801176 4.574595 6 7 8 9 10 6 C 0.000000 7 H 2.177321 0.000000 8 H 3.434197 2.490633 0.000000 9 H 2.137604 4.304980 4.997728 0.000000 10 H 1.087623 2.466458 4.306803 2.494959 0.000000 11 S 4.875371 5.539184 4.074404 4.865165 5.849189 12 O 4.621783 5.840822 4.798612 3.984870 5.534577 13 C 3.708547 5.308868 4.624652 2.679500 4.605835 14 H 4.616578 6.007360 4.919340 3.717299 5.569184 15 H 4.062651 5.923561 5.563435 2.480084 4.784340 16 C 4.234968 4.603894 2.677570 4.636861 5.320689 17 H 4.865512 4.761446 2.445567 5.578295 5.926014 18 H 4.930254 5.551798 3.695557 4.931576 6.011303 19 O 4.852580 5.111335 3.819045 5.289487 5.724241 11 12 13 14 15 11 S 0.000000 12 O 1.477060 0.000000 13 C 3.040397 1.977854 0.000000 14 H 3.059077 2.143700 1.086528 0.000000 15 H 3.734697 2.402372 1.084600 1.819780 0.000000 16 C 2.250665 2.808170 2.855476 2.678455 3.919553 17 H 2.744063 3.671896 3.937846 3.711952 4.997470 18 H 2.539375 2.770417 2.684279 2.105485 3.715010 19 O 1.430993 2.632924 4.089758 4.332856 4.731949 16 17 18 19 16 C 0.000000 17 H 1.083485 0.000000 18 H 1.084654 1.796948 0.000000 19 O 2.977630 3.132191 3.630975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823389 0.8201638 0.6945840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0690752530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000009 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746479527004E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=7.56D-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 0.000529138 0.000841763 -0.000224047 2 6 -0.000576323 0.000759809 0.000707118 3 6 0.001081153 0.000371406 -0.002072550 4 6 0.000248040 -0.002679555 -0.001198075 5 6 -0.001370273 0.000057679 0.000915408 6 6 0.000096435 -0.000664807 0.000510938 7 1 -0.000019441 0.000007975 0.000017470 8 1 -0.000013913 0.000045109 0.000019525 9 1 -0.000087153 -0.000015649 0.000053278 10 1 -0.000014021 0.000062207 0.000040309 11 16 0.004947304 -0.000778106 0.008345867 12 8 0.010790229 0.005806981 0.005441500 13 6 -0.010220372 -0.004574686 -0.005969409 14 1 0.000487642 0.000189279 0.000278822 15 1 -0.000759711 -0.000468325 -0.000661751 16 6 -0.006370463 0.000265908 -0.006501195 17 1 -0.000196658 -0.000001701 -0.000363817 18 1 0.000292903 -0.000189320 0.000242922 19 8 0.001155484 0.000964036 0.000417689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010790229 RMS 0.003086434 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 = 0.017407843 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79697 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559919 -1.156137 -0.211695 2 6 0 1.466023 -1.387587 0.565550 3 6 0 0.535260 -0.323745 0.886195 4 6 0 0.801886 0.989875 0.363516 5 6 0 1.967523 1.182407 -0.472927 6 6 0 2.820170 0.155327 -0.742848 7 1 0 3.260235 -1.955931 -0.453873 8 1 0 1.255323 -2.380318 0.961138 9 1 0 2.142895 2.179922 -0.875905 10 1 0 3.702513 0.294893 -1.363194 11 16 0 -2.008137 -0.270087 -0.244132 12 8 0 -1.663240 1.169622 -0.398037 13 6 0 -0.160406 1.995135 0.497843 14 1 0 -0.822610 2.061242 1.357581 15 1 0 -0.095864 2.910503 -0.081475 16 6 0 -0.683735 -0.610479 1.513573 17 1 0 -0.892004 -1.619370 1.850367 18 1 0 -1.187247 0.129210 2.127097 19 8 0 -1.768866 -1.365630 -1.135847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361722 0.000000 3 C 2.448976 1.449446 0.000000 4 C 2.833181 2.476736 1.438707 0.000000 5 C 2.426513 2.816878 2.483361 1.447555 0.000000 6 C 1.438678 2.434380 2.846771 2.448261 1.361895 7 H 1.090303 2.140428 3.447506 3.922929 3.394205 8 H 2.139188 1.089220 2.180276 3.452674 3.905992 9 H 3.427007 3.906798 3.458010 2.179606 1.090038 10 H 2.176456 3.398923 3.933695 3.446471 2.142533 11 S 4.653308 3.738205 2.783772 3.138943 4.238862 12 O 4.824826 4.154528 2.951745 2.586333 3.631558 13 C 4.223047 3.754020 2.451932 1.398069 2.476086 14 H 4.925004 4.214211 2.784632 2.185173 3.450790 15 H 4.858776 4.618626 3.434394 2.166284 2.719764 16 C 3.714240 2.474692 1.400631 2.467961 3.766933 17 H 4.047524 2.695324 2.155308 3.447919 4.628665 18 H 4.600360 3.432046 2.170722 2.794210 4.221601 19 O 4.431289 3.655097 3.237773 3.795425 4.570837 6 7 8 9 10 6 C 0.000000 7 H 2.175907 0.000000 8 H 3.432464 2.490387 0.000000 9 H 2.139016 4.304862 4.995828 0.000000 10 H 1.087583 2.467526 4.306740 2.494633 0.000000 11 S 4.872601 5.535504 4.068897 4.861352 5.846625 12 O 4.609626 5.832049 4.792436 3.966828 5.521592 13 C 3.715917 5.312011 4.622069 2.688219 4.612637 14 H 4.616726 6.007384 4.919597 3.714400 5.567706 15 H 4.065915 5.923196 5.559275 2.485339 4.786636 16 C 4.237363 4.608251 2.682809 4.635275 5.323031 17 H 4.863594 4.760660 2.445565 5.574746 5.924607 18 H 4.929164 5.548811 3.690981 4.930850 6.009936 19 O 4.850465 5.109344 3.817415 5.285867 5.722326 11 12 13 14 15 11 S 0.000000 12 O 1.488422 0.000000 13 C 3.015935 1.934576 0.000000 14 H 3.066928 2.140990 1.087214 0.000000 15 H 3.714754 2.363800 1.085207 1.822165 0.000000 16 C 2.226979 2.789703 2.845137 2.679871 3.909870 17 H 2.730063 3.664506 3.928003 3.714103 4.988547 18 H 2.540871 2.772242 2.681519 2.111365 3.715440 19 O 1.432697 2.642541 4.068271 4.342353 4.711258 16 17 18 19 16 C 0.000000 17 H 1.083821 0.000000 18 H 1.084931 1.794793 0.000000 19 O 2.960944 3.122618 3.635881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895369 0.8229229 0.6961591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3537628510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000107 -0.000074 -0.000029 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955095783712E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-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=9.27D-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 0.000878589 0.001313552 -0.000409640 2 6 -0.000865987 0.001201508 0.001131398 3 6 0.001802019 0.000461570 -0.003167543 4 6 0.000520935 -0.004032938 -0.001891227 5 6 -0.002009037 0.000126313 0.001544754 6 6 0.000189359 -0.001136534 0.000785906 7 1 -0.000039284 0.000002931 0.000014833 8 1 -0.000024289 0.000068296 0.000020800 9 1 -0.000126991 -0.000026977 0.000080898 10 1 -0.000029078 0.000091073 0.000043598 11 16 0.007094383 -0.001736639 0.012598245 12 8 0.016704328 0.009819446 0.008471176 13 6 -0.016051010 -0.007233662 -0.009342625 14 1 0.000750234 0.000339943 0.000497346 15 1 -0.001091573 -0.000676977 -0.000950337 16 6 -0.009690068 0.000508094 -0.009881026 17 1 -0.000263097 0.000007811 -0.000513466 18 1 0.000464988 -0.000261963 0.000429537 19 8 0.001785581 0.001165155 0.000537373 ------------------------------------------------------------------- Cartesian Forces: Max 0.016704328 RMS 0.004785946 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 = 0.000003861 at pt 69 Maximum DWI gradient std dev = 0.009322161 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06266 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560994 -1.154535 -0.212203 2 6 0 1.465023 -1.386130 0.566926 3 6 0 0.537516 -0.323187 0.882341 4 6 0 0.802542 0.984975 0.361212 5 6 0 1.965167 1.182562 -0.470999 6 6 0 2.820407 0.153915 -0.741888 7 1 0 3.259647 -1.956001 -0.453733 8 1 0 1.254981 -2.379347 0.961371 9 1 0 2.141139 2.179532 -0.874768 10 1 0 3.702008 0.296190 -1.362649 11 16 0 -2.005005 -0.270971 -0.238427 12 8 0 -1.647967 1.178925 -0.390277 13 6 0 -0.179949 1.986228 0.486244 14 1 0 -0.813302 2.066596 1.367253 15 1 0 -0.111197 2.900946 -0.094952 16 6 0 -0.695408 -0.609875 1.501586 17 1 0 -0.895561 -1.619216 1.843263 18 1 0 -1.180873 0.126261 2.134302 19 8 0 -1.767228 -1.364704 -1.135410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364490 0.000000 3 C 2.446145 1.445546 0.000000 4 C 2.828155 2.470494 1.432865 0.000000 5 C 2.425697 2.815247 2.477297 1.443369 0.000000 6 C 1.435235 2.433475 2.842066 2.445255 1.364893 7 H 1.090322 2.141769 3.444005 3.918015 3.395078 8 H 2.140820 1.089121 2.179173 3.447253 3.904260 9 H 3.425094 3.905069 3.452919 2.178637 1.089929 10 H 2.174866 3.399642 3.929074 3.442822 2.144134 11 S 4.650776 3.732730 2.779076 3.133574 4.234279 12 O 4.815817 4.145655 2.941468 2.570476 3.614037 13 C 4.226699 3.753031 2.450520 1.408343 2.482684 14 H 4.925063 4.213385 2.787636 2.189287 3.446822 15 H 4.858114 4.615363 3.430884 2.171163 2.721313 16 C 3.719930 2.478634 1.409169 2.467357 3.765977 17 H 4.048289 2.693645 2.157956 3.444102 4.624883 18 H 4.598705 3.427062 2.173078 2.795563 4.219115 19 O 4.430574 3.653197 3.235416 3.790064 4.567360 6 7 8 9 10 6 C 0.000000 7 H 2.174330 0.000000 8 H 3.430607 2.490065 0.000000 9 H 2.140605 4.304761 4.994003 0.000000 10 H 1.087569 2.468638 4.306682 2.494257 0.000000 11 S 4.870175 5.531930 4.063530 4.858025 5.844275 12 O 4.597896 5.823784 4.786999 3.948831 5.508807 13 C 3.723952 5.315595 4.619851 2.697624 4.619981 14 H 4.616349 6.007179 4.920259 3.710545 5.565495 15 H 4.069277 5.922943 5.555516 2.490295 4.788773 16 C 4.239989 4.612785 2.688287 4.633989 5.325605 17 H 4.861628 4.759766 2.445479 5.571331 5.923200 18 H 4.927827 5.545444 3.686085 4.930131 6.008333 19 O 4.848449 5.107229 3.815722 5.282507 5.720380 11 12 13 14 15 11 S 0.000000 12 O 1.500911 0.000000 13 C 2.991810 1.890794 0.000000 14 H 3.076132 2.138583 1.088013 0.000000 15 H 3.697046 2.326850 1.085921 1.824044 0.000000 16 C 2.203984 2.772421 2.834849 2.682432 3.900782 17 H 2.716996 3.658471 3.918269 3.717333 4.980338 18 H 2.542996 2.774848 2.679071 2.118578 3.716538 19 O 1.434353 2.653205 4.046970 4.352829 4.692629 16 17 18 19 16 C 0.000000 17 H 1.084239 0.000000 18 H 1.085311 1.792427 0.000000 19 O 2.944879 3.114012 3.641126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962675 0.8255419 0.6975976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6207174416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126018439301E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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 0.001318035 0.001846749 -0.000635689 2 6 -0.001196626 0.001668205 0.001636261 3 6 0.002623559 0.000382289 -0.004349287 4 6 0.000879195 -0.005397788 -0.002762148 5 6 -0.002683994 0.000264864 0.002291434 6 6 0.000315042 -0.001716198 0.001101958 7 1 -0.000063892 -0.000006147 0.000007858 8 1 -0.000032280 0.000088304 0.000018168 9 1 -0.000167023 -0.000038861 0.000106325 10 1 -0.000049899 0.000121322 0.000039617 11 16 0.009178641 -0.003116157 0.017162151 12 8 0.023208928 0.014699901 0.011771745 13 6 -0.022602108 -0.010194450 -0.013082809 14 1 0.001068763 0.000534862 0.000705017 15 1 -0.001398398 -0.000872709 -0.001209666 16 6 -0.013219636 0.000761312 -0.013410352 17 1 -0.000328562 0.000015175 -0.000664654 18 1 0.000656351 -0.000349907 0.000621113 19 8 0.002493903 0.001309232 0.000652959 ------------------------------------------------------------------- Cartesian Forces: Max 0.023208928 RMS 0.006664477 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 = 0.000001570 at pt 71 Maximum DWI gradient std dev = 0.005946760 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32837 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562172 -1.152907 -0.212772 2 6 0 1.463992 -1.384687 0.568375 3 6 0 0.539872 -0.322903 0.878523 4 6 0 0.803355 0.980261 0.358748 5 6 0 1.962864 1.182826 -0.468950 6 6 0 2.820697 0.152374 -0.740914 7 1 0 3.258980 -1.956148 -0.453707 8 1 0 1.254686 -2.378481 0.961511 9 1 0 2.139481 2.179151 -0.873714 10 1 0 3.701422 0.297435 -1.362300 11 16 0 -2.002082 -0.272079 -0.232831 12 8 0 -1.632733 1.188857 -0.382555 13 6 0 -0.199758 1.977267 0.474639 14 1 0 -0.803152 2.072555 1.376130 15 1 0 -0.125260 2.892147 -0.107171 16 6 0 -0.706868 -0.609248 1.489958 17 1 0 -0.898856 -1.619065 1.836547 18 1 0 -1.174317 0.123114 2.141256 19 8 0 -1.765581 -1.363924 -1.135007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367447 0.000000 3 C 2.443262 1.441380 0.000000 4 C 2.823203 2.464419 1.427524 0.000000 5 C 2.424963 2.813723 2.471399 1.438950 0.000000 6 C 1.431617 2.432579 2.837363 2.442196 1.368091 7 H 1.090315 2.143175 3.440331 3.913141 3.396073 8 H 2.142543 1.089032 2.177899 3.442117 3.902645 9 H 3.423175 3.903441 3.448095 2.177506 1.089813 10 H 2.173200 3.400460 3.924475 3.439047 2.145827 11 S 4.648514 3.727399 2.774747 3.128706 4.230048 12 O 4.807277 4.137282 2.931885 2.554911 3.596641 13 C 4.230695 3.752277 2.449685 1.419045 2.489665 14 H 4.924797 4.212474 2.790976 2.192953 3.441916 15 H 4.857562 4.612310 3.427907 2.175941 2.722669 16 C 3.725785 2.482590 1.417817 2.467174 3.765145 17 H 4.049163 2.691885 2.160505 3.440626 4.621185 18 H 4.596850 3.421710 2.175286 2.797003 4.216405 19 O 4.429954 3.651313 3.233131 3.784962 4.564085 6 7 8 9 10 6 C 0.000000 7 H 2.172658 0.000000 8 H 3.428683 2.489659 0.000000 9 H 2.142316 4.304694 4.992287 0.000000 10 H 1.087584 2.469804 4.306639 2.493839 0.000000 11 S 4.868009 5.528441 4.058316 4.855081 5.842089 12 O 4.586476 5.815925 4.782217 3.930843 5.496157 13 C 3.732419 5.319441 4.617899 2.707555 4.627676 14 H 4.615329 6.006636 4.921212 3.705706 5.562485 15 H 4.072672 5.922765 5.552104 2.494996 4.790760 16 C 4.242708 4.617350 2.693906 4.632906 5.328270 17 H 4.859668 4.758832 2.445433 5.568074 5.921836 18 H 4.926246 5.541777 3.681009 4.929361 6.006507 19 O 4.846484 5.105009 3.814017 5.279315 5.718381 11 12 13 14 15 11 S 0.000000 12 O 1.514321 0.000000 13 C 2.967902 1.846562 0.000000 14 H 3.086016 2.135908 1.088968 0.000000 15 H 3.681111 2.291181 1.086766 1.825227 0.000000 16 C 2.181574 2.756213 2.824552 2.685944 3.892154 17 H 2.704405 3.653411 3.908597 3.721451 4.972678 18 H 2.545125 2.777692 2.676801 2.126853 3.717996 19 O 1.435960 2.664680 4.025707 4.363653 4.675600 16 17 18 19 16 C 0.000000 17 H 1.084764 0.000000 18 H 1.085842 1.789948 0.000000 19 O 2.929309 3.105872 3.646200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026285 0.8280606 0.6989273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8766394213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166490963405E-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=9.14D-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 0.001782044 0.002343418 -0.000837373 2 6 -0.001496033 0.002068408 0.002146283 3 6 0.003279615 0.000035855 -0.005423178 4 6 0.001125884 -0.006456149 -0.003760925 5 6 -0.003286412 0.000459404 0.003038066 6 6 0.000449214 -0.002275018 0.001429816 7 1 -0.000088497 -0.000017712 -0.000000893 8 1 -0.000032838 0.000100468 0.000014106 9 1 -0.000202077 -0.000047583 0.000127160 10 1 -0.000073656 0.000151176 0.000031149 11 16 0.011038153 -0.004646662 0.021607604 12 8 0.029516456 0.019764259 0.014936921 13 6 -0.028968182 -0.013182227 -0.016752648 14 1 0.001389397 0.000733894 0.000835117 15 1 -0.001648384 -0.001034604 -0.001414021 16 6 -0.016423904 0.000967717 -0.016695409 17 1 -0.000403658 0.000015847 -0.000822173 18 1 0.000822207 -0.000443349 0.000758338 19 8 0.003220669 0.001462855 0.000782061 ------------------------------------------------------------------- Cartesian Forces: Max 0.029516456 RMS 0.008489586 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 = 0.000003299 at pt 27 Maximum DWI gradient std dev = 0.004625003 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59408 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.563425 -1.151292 -0.213347 2 6 0 1.462975 -1.383292 0.569870 3 6 0 0.542123 -0.322974 0.874789 4 6 0 0.804122 0.975874 0.356081 5 6 0 1.960635 1.183183 -0.466826 6 6 0 2.821018 0.150789 -0.739915 7 1 0 3.258266 -1.956352 -0.453750 8 1 0 1.254481 -2.377727 0.961602 9 1 0 2.137898 2.178801 -0.872720 10 1 0 3.700770 0.298666 -1.362086 11 16 0 -1.999292 -0.273339 -0.227260 12 8 0 -1.617498 1.199275 -0.374858 13 6 0 -0.219700 1.968143 0.462980 14 1 0 -0.792482 2.078847 1.383859 15 1 0 -0.138326 2.883913 -0.118399 16 6 0 -0.718048 -0.608634 1.478560 17 1 0 -0.902167 -1.618977 1.829856 18 1 0 -1.167886 0.119799 2.147594 19 8 0 -1.763899 -1.363195 -1.134609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370490 0.000000 3 C 2.440453 1.437087 0.000000 4 C 2.818551 2.458751 1.422922 0.000000 5 C 2.424331 2.812329 2.465890 1.434459 0.000000 6 C 1.427951 2.431711 2.832858 2.439229 1.371377 7 H 1.090284 2.144590 3.436622 3.908528 3.397160 8 H 2.144290 1.088956 2.176465 3.437458 3.901171 9 H 3.421310 3.901934 3.443713 2.176222 1.089691 10 H 2.171529 3.401348 3.920089 3.435299 2.147541 11 S 4.646437 3.722190 2.770517 3.124092 4.226093 12 O 4.799101 4.129343 2.922810 2.539375 3.579350 13 C 4.234865 3.751658 2.449322 1.429769 2.496910 14 H 4.924122 4.211421 2.794471 2.195911 3.436117 15 H 4.857094 4.609438 3.425428 2.180357 2.723880 16 C 3.731634 2.486499 1.426244 2.467312 3.764370 17 H 4.050152 2.690169 2.162811 3.437541 4.617627 18 H 4.594823 3.416127 2.177203 2.798428 4.213504 19 O 4.429375 3.649434 3.230708 3.779965 4.560935 6 7 8 9 10 6 C 0.000000 7 H 2.170972 0.000000 8 H 3.426746 2.489163 0.000000 9 H 2.144090 4.304677 4.990702 0.000000 10 H 1.087626 2.471031 4.306616 2.493382 0.000000 11 S 4.866013 5.525011 4.053255 4.852417 5.840011 12 O 4.575261 5.808380 4.778005 3.912843 5.483584 13 C 3.741083 5.323373 4.616105 2.717856 4.635527 14 H 4.613589 6.005680 4.922338 3.699901 5.558649 15 H 4.076024 5.922623 5.548980 2.499477 4.792590 16 C 4.245391 4.621822 2.699594 4.631926 5.330893 17 H 4.857767 4.757928 2.445546 5.564982 5.920548 18 H 4.924431 5.537889 3.675877 4.928488 6.004470 19 O 4.844522 5.102700 3.812347 5.276205 5.716305 11 12 13 14 15 11 S 0.000000 12 O 1.528445 0.000000 13 C 2.944082 1.801935 0.000000 14 H 3.095945 2.132460 1.090116 0.000000 15 H 3.666509 2.256486 1.087776 1.825604 0.000000 16 C 2.159590 2.740931 2.814167 2.690179 3.883844 17 H 2.691867 3.648973 3.898916 3.726238 4.965397 18 H 2.546708 2.780320 2.674576 2.135905 3.719549 19 O 1.437525 2.676734 4.004330 4.374242 4.659732 16 17 18 19 16 C 0.000000 17 H 1.085404 0.000000 18 H 1.086542 1.787430 0.000000 19 O 2.914073 3.097751 3.650665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087375 0.8305205 0.7001779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1284233948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215946096043E-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=9.05D-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 0.002194772 0.002711771 -0.000950366 2 6 -0.001690233 0.002323182 0.002580942 3 6 0.003542961 -0.000572112 -0.006242205 4 6 0.001073083 -0.006999537 -0.004795562 5 6 -0.003719896 0.000675582 0.003665490 6 6 0.000564608 -0.002679379 0.001739283 7 1 -0.000107956 -0.000029397 -0.000008251 8 1 -0.000022721 0.000102419 0.000011973 9 1 -0.000227901 -0.000050169 0.000143223 10 1 -0.000096644 0.000178990 0.000022539 11 16 0.012581995 -0.006022177 0.025563144 12 8 0.034826303 0.024257076 0.017559537 13 6 -0.034230377 -0.015895700 -0.019912463 14 1 0.001653882 0.000894741 0.000844805 15 1 -0.001816857 -0.001149329 -0.001548280 16 6 -0.018863270 0.001082370 -0.019429172 17 1 -0.000494252 0.000007275 -0.000985916 18 1 0.000924922 -0.000530304 0.000801445 19 8 0.003907581 0.001694698 0.000939833 ------------------------------------------------------------------- Cartesian Forces: Max 0.034826303 RMS 0.010033021 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 = 0.000005441 at pt 28 Maximum DWI gradient std dev = 0.003864420 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85981 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564728 -1.149719 -0.213882 2 6 0 1.462008 -1.381976 0.571390 3 6 0 0.544112 -0.323433 0.871147 4 6 0 0.804671 0.971883 0.353179 5 6 0 1.958492 1.183616 -0.464667 6 6 0 2.821355 0.149234 -0.738877 7 1 0 3.257537 -1.956594 -0.453824 8 1 0 1.254403 -2.377090 0.961683 9 1 0 2.136376 2.178500 -0.871755 10 1 0 3.700067 0.299918 -1.361949 11 16 0 -1.996562 -0.274696 -0.221629 12 8 0 -1.602250 1.210053 -0.367188 13 6 0 -0.239648 1.958786 0.451233 14 1 0 -0.781580 2.085238 1.390197 15 1 0 -0.150576 2.876102 -0.128855 16 6 0 -0.728935 -0.608062 1.467257 17 1 0 -0.905716 -1.618996 1.822906 18 1 0 -1.161810 0.116332 2.153057 19 8 0 -1.762156 -1.362434 -1.134186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373531 0.000000 3 C 2.437812 1.432794 0.000000 4 C 2.814348 2.453642 1.419164 0.000000 5 C 2.423812 2.811080 2.460907 1.430037 0.000000 6 C 1.424343 2.430890 2.828679 2.436463 1.374653 7 H 1.090231 2.145967 3.432993 3.904329 3.398316 8 H 2.146007 1.088890 2.174907 3.433389 3.899852 9 H 3.419550 3.900567 3.439866 2.174816 1.089568 10 H 2.169908 3.402275 3.916036 3.431694 2.149214 11 S 4.644469 3.717076 2.766145 3.119498 4.222345 12 O 4.791214 4.121798 2.914091 2.523672 3.562174 13 C 4.239069 3.751101 2.449312 1.440206 2.504312 14 H 4.922986 4.210190 2.797957 2.197989 3.429495 15 H 4.856679 4.606733 3.423392 2.184239 2.724967 16 C 3.737357 2.490332 1.434228 2.467659 3.763602 17 H 4.051260 2.688603 2.164793 3.434847 4.614251 18 H 4.592643 3.410428 2.178728 2.799745 4.210446 19 O 4.428785 3.647548 3.227965 3.774904 4.557834 6 7 8 9 10 6 C 0.000000 7 H 2.169337 0.000000 8 H 3.424844 2.488578 0.000000 9 H 2.145874 4.304727 4.989266 0.000000 10 H 1.087686 2.472322 4.306613 2.492888 0.000000 11 S 4.864112 5.521617 4.048341 4.849949 5.837987 12 O 4.564183 5.801094 4.774303 3.894842 5.471057 13 C 3.749744 5.327254 4.614387 2.728380 4.643364 14 H 4.611096 6.004272 4.923538 3.693181 5.553993 15 H 4.079253 5.922482 5.546104 2.503737 4.794236 16 C 4.247950 4.626127 2.705309 4.630973 5.333376 17 H 4.855968 4.757115 2.445920 5.562058 5.919356 18 H 4.922394 5.533848 3.670778 4.927479 6.002235 19 O 4.842518 5.100318 3.810751 5.273105 5.714121 11 12 13 14 15 11 S 0.000000 12 O 1.543098 0.000000 13 C 2.920262 1.757014 0.000000 14 H 3.105391 2.127874 1.091482 0.000000 15 H 3.652916 2.222583 1.088992 1.825143 0.000000 16 C 2.137838 2.726429 2.803643 2.694916 3.875753 17 H 2.679032 3.644886 3.889172 3.731487 4.958377 18 H 2.547322 2.782418 2.672307 2.145488 3.721027 19 O 1.439056 2.689154 3.982724 4.384117 4.644682 16 17 18 19 16 C 0.000000 17 H 1.086152 0.000000 18 H 1.087404 1.784922 0.000000 19 O 2.898988 3.089289 3.654194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147089 0.8329581 0.7013748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3819989134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272342763112E-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=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-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 0.002503360 0.002905056 -0.000938708 2 6 -0.001740221 0.002394502 0.002888102 3 6 0.003333822 -0.001338859 -0.006766583 4 6 0.000645166 -0.007019819 -0.005769119 5 6 -0.003941693 0.000878053 0.004098246 6 6 0.000643244 -0.002850472 0.002010810 7 1 -0.000118473 -0.000038667 -0.000011604 8 1 -0.000001400 0.000094458 0.000014637 9 1 -0.000242344 -0.000045569 0.000156055 10 1 -0.000115463 0.000203596 0.000017893 11 16 0.013780755 -0.007033140 0.028804835 12 8 0.038530705 0.027598095 0.019327589 13 6 -0.037732688 -0.018041765 -0.022228670 14 1 0.001821611 0.000990067 0.000731762 15 1 -0.001888625 -0.001209270 -0.001609404 16 6 -0.020343708 0.001079274 -0.021454708 17 1 -0.000597906 -0.000011357 -0.001148655 18 1 0.000948213 -0.000601537 0.000744033 19 8 0.004515643 0.002047353 0.001133489 ------------------------------------------------------------------- Cartesian Forces: Max 0.038530705 RMS 0.011136831 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 = 0.003245607 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12553 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566066 -1.148204 -0.214341 2 6 0 1.461120 -1.380762 0.572923 3 6 0 0.545734 -0.324277 0.867568 4 6 0 0.804870 0.968287 0.350011 5 6 0 1.956441 1.184114 -0.462493 6 6 0 2.821697 0.147765 -0.737785 7 1 0 3.256825 -1.956859 -0.453896 8 1 0 1.254489 -2.376573 0.961796 9 1 0 2.134905 2.178268 -0.870782 10 1 0 3.699324 0.301220 -1.361835 11 16 0 -1.993828 -0.276109 -0.215848 12 8 0 -1.587016 1.221083 -0.359574 13 6 0 -0.259467 1.949179 0.439388 14 1 0 -0.770680 2.091545 1.395002 15 1 0 -0.162089 2.868632 -0.138710 16 6 0 -0.739561 -0.607560 1.455905 17 1 0 -0.909670 -1.619161 1.815474 18 1 0 -1.156245 0.112710 2.157487 19 8 0 -1.760321 -1.361566 -1.133711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376508 0.000000 3 C 2.435390 1.428603 0.000000 4 C 2.810666 2.449160 1.416241 0.000000 5 C 2.423413 2.809985 2.456501 1.425784 0.000000 6 C 1.420871 2.430127 2.824887 2.433957 1.377851 7 H 1.090163 2.147277 3.429519 3.900619 3.399526 8 H 2.147655 1.088834 2.173277 3.429946 3.898695 9 H 3.417928 3.899354 3.436575 2.173334 1.089445 10 H 2.168374 3.403220 3.912366 3.428302 2.150804 11 S 4.642541 3.712018 2.761428 3.114712 4.218733 12 O 4.783587 4.114642 2.905622 2.507695 3.545144 13 C 4.243204 3.750567 2.449548 1.450155 2.511764 14 H 4.921365 4.208759 2.801308 2.199107 3.422120 15 H 4.856287 4.604191 3.421736 2.187503 2.725914 16 C 3.742885 2.494092 1.441657 2.468110 3.762814 17 H 4.052493 2.687269 2.166438 3.432509 4.611082 18 H 4.590324 3.404688 2.179813 2.800885 4.207258 19 O 4.428136 3.645634 3.224744 3.769596 4.554705 6 7 8 9 10 6 C 0.000000 7 H 2.167803 0.000000 8 H 3.423010 2.487908 0.000000 9 H 2.147630 4.304854 4.987990 0.000000 10 H 1.087757 2.473677 4.306629 2.492358 0.000000 11 S 4.862239 5.518236 4.043557 4.847611 5.835972 12 O 4.553219 5.794049 4.771090 3.876884 5.458577 13 C 3.758244 5.330984 4.612711 2.738986 4.651042 14 H 4.607845 6.002398 4.924739 3.685610 5.548544 15 H 4.082278 5.922303 5.543463 2.507731 4.795638 16 C 4.250335 4.630231 2.711049 4.629996 5.335657 17 H 4.854303 4.756444 2.446636 5.559305 5.918275 18 H 4.920147 5.529703 3.665767 4.926318 5.999809 19 O 4.840426 5.097869 3.809261 5.269946 5.711796 11 12 13 14 15 11 S 0.000000 12 O 1.558120 0.000000 13 C 2.896420 1.711972 0.000000 14 H 3.113955 2.121943 1.093071 0.000000 15 H 3.640139 2.189432 1.090447 1.823875 0.000000 16 C 2.116082 2.712578 2.792975 2.699971 3.867840 17 H 2.665606 3.640963 3.879359 3.737037 4.951565 18 H 2.546654 2.783819 2.669961 2.155419 3.722361 19 O 1.440560 2.701740 3.960837 4.392920 4.630220 16 17 18 19 16 C 0.000000 17 H 1.086997 0.000000 18 H 1.088408 1.782455 0.000000 19 O 2.883849 3.080204 3.656553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206463 0.8354045 0.7025377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6420393247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333012139849E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-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=2.64D-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 0.002686988 0.002923837 -0.000797849 2 6 -0.001647679 0.002285445 0.003050693 3 6 0.002706734 -0.002129773 -0.007041650 4 6 -0.000110171 -0.006652946 -0.006607625 5 6 -0.003961737 0.001041337 0.004312292 6 6 0.000679729 -0.002774618 0.002237366 7 1 -0.000117989 -0.000043386 -0.000009304 8 1 0.000029425 0.000078819 0.000023824 9 1 -0.000245172 -0.000034402 0.000167851 10 1 -0.000127781 0.000224178 0.000020186 11 16 0.014625686 -0.007601198 0.031242126 12 8 0.040248225 0.029446377 0.020036574 13 6 -0.039120333 -0.019352022 -0.023488103 14 1 0.001877160 0.001012070 0.000526208 15 1 -0.001857134 -0.001210228 -0.001602421 16 6 -0.020884756 0.000948527 -0.022736925 17 1 -0.000705638 -0.000039345 -0.001299167 18 1 0.000895776 -0.000652843 0.000605160 19 8 0.005028667 0.002530169 0.001360765 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248225 RMS 0.011719116 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002859707 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39126 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567437 -1.146753 -0.214688 2 6 0 1.460329 -1.379668 0.574469 3 6 0 0.546917 -0.325493 0.863981 4 6 0 0.804622 0.965030 0.346533 5 6 0 1.954469 1.184669 -0.460314 6 6 0 2.822039 0.146424 -0.736614 7 1 0 3.256163 -1.957124 -0.453932 8 1 0 1.254777 -2.376176 0.961984 9 1 0 2.133477 2.178121 -0.869755 10 1 0 3.698551 0.302605 -1.361686 11 16 0 -1.991027 -0.277558 -0.209810 12 8 0 -1.571865 1.232268 -0.352071 13 6 0 -0.279001 1.939367 0.427457 14 1 0 -0.759944 2.097646 1.398226 15 1 0 -0.172860 2.861478 -0.148107 16 6 0 -0.750012 -0.607164 1.444335 17 1 0 -0.914170 -1.619516 1.807361 18 1 0 -1.151296 0.108899 2.160793 19 8 0 -1.758350 -1.360511 -1.133156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379386 0.000000 3 C 2.433207 1.424579 0.000000 4 C 2.807510 2.445305 1.414077 0.000000 5 C 2.423136 2.809052 2.452662 1.421757 0.000000 6 C 1.417581 2.429434 2.821488 2.431727 1.380931 7 H 1.090084 2.148507 3.426242 3.897407 3.400781 8 H 2.149212 1.088782 2.171629 3.427109 3.897707 9 H 3.416463 3.898304 3.433817 2.171820 1.089327 10 H 2.166947 3.404170 3.909079 3.425148 2.152284 11 S 4.640594 3.706967 2.756172 3.109534 4.215187 12 O 4.776237 4.107906 2.897350 2.491417 3.528317 13 C 4.247199 3.750050 2.449955 1.459493 2.519146 14 H 4.919256 4.207125 2.804443 2.199260 3.414050 15 H 4.855880 4.601820 3.420406 2.190127 2.726663 16 C 3.748197 2.497807 1.448507 2.468573 3.761991 17 H 4.053859 2.686223 2.167772 3.430473 4.608133 18 H 4.587870 3.398948 2.180446 2.801806 4.203958 19 O 4.427381 3.643658 3.220880 3.763834 4.551448 6 7 8 9 10 6 C 0.000000 7 H 2.166400 0.000000 8 H 3.421265 2.487160 0.000000 9 H 2.149334 4.305065 4.986883 0.000000 10 H 1.087833 2.475096 4.306662 2.491789 0.000000 11 S 4.860339 5.514848 4.038879 4.845351 5.833927 12 O 4.542392 5.787267 4.768387 3.859041 5.446180 13 C 3.766452 5.334499 4.611085 2.749512 4.658427 14 H 4.603848 6.000064 4.925900 3.677241 5.542334 15 H 4.085007 5.922048 5.541071 2.511364 4.796710 16 C 4.252527 4.634139 2.716845 4.628967 5.337710 17 H 4.852794 4.755955 2.447760 5.556721 5.917314 18 H 4.917699 5.525481 3.660865 4.925001 5.997199 19 O 4.838188 5.095354 3.807902 5.266651 5.709285 11 12 13 14 15 11 S 0.000000 12 O 1.573376 0.000000 13 C 2.872612 1.667078 0.000000 14 H 3.121368 2.114624 1.094874 0.000000 15 H 3.628097 2.157114 1.092167 1.821881 0.000000 16 C 2.094029 2.699265 2.782213 2.705221 3.860110 17 H 2.651311 3.637084 3.869524 3.742788 4.944967 18 H 2.544457 2.784479 2.667576 2.165589 3.723579 19 O 1.442044 2.714290 3.938677 4.400403 4.616198 16 17 18 19 16 C 0.000000 17 H 1.087930 0.000000 18 H 1.089536 1.780045 0.000000 19 O 2.868403 3.070238 3.657565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266473 0.8378874 0.7036808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9121839140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395006902085E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 0.002747672 0.002796846 -0.000542154 2 6 -0.001439330 0.002023881 0.003073977 3 6 0.001780404 -0.002833326 -0.007145972 4 6 -0.001069289 -0.006078045 -0.007264572 5 6 -0.003816078 0.001149228 0.004316398 6 6 0.000676868 -0.002480741 0.002420040 7 1 -0.000105736 -0.000041962 -0.000000351 8 1 0.000066817 0.000058331 0.000040402 9 1 -0.000237230 -0.000018112 0.000180687 10 1 -0.000132040 0.000240208 0.000031206 11 16 0.015093275 -0.007744581 0.032855678 12 8 0.039756506 0.029640898 0.019555867 13 6 -0.038240890 -0.019588943 -0.023559799 14 1 0.001825640 0.000967745 0.000273519 15 1 -0.001722511 -0.001150096 -0.001535509 16 6 -0.020608606 0.000691389 -0.023299593 17 1 -0.000805588 -0.000075901 -0.001425584 18 1 0.000782948 -0.000684589 0.000414323 19 8 0.005447168 0.003127769 0.001611437 ------------------------------------------------------------------- Cartesian Forces: Max 0.039756506 RMS 0.011747830 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= -0.0023971601 Current lowest Hessian eigenvalue = 0.0002620704 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621129 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65698 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.568847 -1.145359 -0.214887 2 6 0 1.459648 -1.378712 0.576035 3 6 0 0.547595 -0.327076 0.860274 4 6 0 0.803845 0.962012 0.342671 5 6 0 1.952556 1.185277 -0.458124 6 6 0 2.822380 0.145246 -0.735327 7 1 0 3.255593 -1.957364 -0.453890 8 1 0 1.255313 -2.375901 0.962303 9 1 0 2.132087 2.178080 -0.868612 10 1 0 3.697761 0.304112 -1.361439 11 16 0 -1.988098 -0.279039 -0.203370 12 8 0 -1.556921 1.243516 -0.344783 13 6 0 -0.298045 1.929464 0.415476 14 1 0 -0.749461 2.103478 1.399884 15 1 0 -0.182803 2.854660 -0.157173 16 6 0 -0.760425 -0.606919 1.432330 17 1 0 -0.919356 -1.620127 1.798339 18 1 0 -1.147033 0.104827 2.162916 19 8 0 -1.756178 -1.359177 -1.132485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382148 0.000000 3 C 2.431258 1.420764 0.000000 4 C 2.804838 2.442033 1.412560 0.000000 5 C 2.422982 2.808289 2.449347 1.417976 0.000000 6 C 1.414496 2.428819 2.818453 2.429747 1.383871 7 H 1.089998 2.149652 3.423174 3.894655 3.402075 8 H 2.150670 1.088734 2.170013 3.424826 3.896890 9 H 3.415166 3.897429 3.431540 2.170312 1.089215 10 H 2.165639 3.405121 3.906142 3.422217 2.153641 11 S 4.638576 3.701852 2.750161 3.103758 4.211636 12 O 4.769230 4.101667 2.889275 2.474884 3.511790 13 C 4.250995 3.749572 2.450495 1.468136 2.526300 14 H 4.916664 4.205298 2.807334 2.198500 3.405317 15 H 4.855415 4.599639 3.419374 2.192130 2.727117 16 C 3.753304 2.501525 1.454812 2.468976 3.761123 17 H 4.055372 2.685511 2.168846 3.428679 4.605410 18 H 4.585267 3.393208 2.180638 2.802496 4.200557 19 O 4.426460 3.641561 3.216161 3.757356 4.547936 6 7 8 9 10 6 C 0.000000 7 H 2.165144 0.000000 8 H 3.419624 2.486343 0.000000 9 H 2.150973 4.305364 4.985953 0.000000 10 H 1.087908 2.476576 4.306715 2.491178 0.000000 11 S 4.858364 5.511428 4.034271 4.843130 5.831825 12 O 4.531777 5.780816 4.766268 3.841430 5.433944 13 C 3.774233 5.337750 4.609567 2.759752 4.665367 14 H 4.599113 5.997280 4.927010 3.668100 5.535377 15 H 4.087335 5.921671 5.538968 2.514482 4.797325 16 C 4.254525 4.637880 2.722760 4.627870 5.339526 17 H 4.851453 4.755678 2.449354 5.554306 5.916473 18 H 4.915047 5.521180 3.656056 4.923532 5.994399 19 O 4.835724 5.092757 3.806698 5.263119 5.706523 11 12 13 14 15 11 S 0.000000 12 O 1.588737 0.000000 13 C 2.848989 1.622741 0.000000 14 H 3.127464 2.106037 1.096867 0.000000 15 H 3.616807 2.125837 1.094164 1.819286 0.000000 16 C 2.071280 2.686381 2.771466 2.710613 3.852621 17 H 2.635823 3.633168 3.859785 3.748715 4.938649 18 H 2.540483 2.784452 2.665263 2.175980 3.724800 19 O 1.443516 2.726570 3.916312 4.406399 4.602517 16 17 18 19 16 C 0.000000 17 H 1.088951 0.000000 18 H 1.090781 1.777701 0.000000 19 O 2.852314 3.059100 3.657052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328129 0.8404364 0.7048138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1953616758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455301262787E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002698177 0.002561848 -0.000192388 2 6 -0.001151081 0.001645898 0.002971143 3 6 0.000680994 -0.003381392 -0.007153760 4 6 -0.002080748 -0.005449317 -0.007710470 5 6 -0.003542408 0.001190870 0.004130415 6 6 0.000642566 -0.002015945 0.002562051 7 1 -0.000081516 -0.000033182 0.000016216 8 1 0.000107470 0.000035850 0.000064569 9 1 -0.000219537 0.000001728 0.000196164 10 1 -0.000127039 0.000251179 0.000052022 11 16 0.015125645 -0.007529355 0.033638603 12 8 0.036930273 0.028129475 0.017802274 13 6 -0.035054212 -0.018555491 -0.022362710 14 1 0.001684153 0.000872229 0.000020865 15 1 -0.001490017 -0.001028788 -0.001417169 16 6 -0.019647095 0.000314356 -0.023170906 17 1 -0.000885189 -0.000120239 -0.001517035 18 1 0.000629055 -0.000699988 0.000201507 19 8 0.005780509 0.003810265 0.001868609 ------------------------------------------------------------------- Cartesian Forces: Max 0.036930273 RMS 0.011219615 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92269 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570319 -1.144003 -0.214884 2 6 0 1.459086 -1.377912 0.577641 3 6 0 0.547685 -0.329054 0.856271 4 6 0 0.802450 0.959097 0.338301 5 6 0 1.950669 1.185938 -0.455907 6 6 0 2.822724 0.144269 -0.733864 7 1 0 3.255177 -1.957535 -0.453704 8 1 0 1.256165 -2.375751 0.962837 9 1 0 2.130726 2.178175 -0.867256 10 1 0 3.696975 0.305800 -1.360998 11 16 0 -1.984971 -0.280567 -0.196316 12 8 0 -1.542400 1.254721 -0.337888 13 6 0 -0.316276 1.919686 0.403520 14 1 0 -0.739238 2.109040 1.400037 15 1 0 -0.191733 2.848254 -0.166038 16 6 0 -0.770999 -0.606894 1.419583 17 1 0 -0.925405 -1.621105 1.788089 18 1 0 -1.143519 0.100345 2.163788 19 8 0 -1.753701 -1.357433 -1.131654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384792 0.000000 3 C 2.429519 1.417176 0.000000 4 C 2.802571 2.439276 1.411570 0.000000 5 C 2.422949 2.807704 2.446502 1.414436 0.000000 6 C 1.411627 2.428289 2.815735 2.427960 1.386656 7 H 1.089909 2.150716 3.420307 3.892286 3.403406 8 H 2.152029 1.088685 2.168472 3.423027 3.896254 9 H 3.414043 3.896740 3.429688 2.168833 1.089111 10 H 2.164454 3.406076 3.903505 3.419458 2.154859 11 S 4.636435 3.696580 2.743107 3.097143 4.208002 12 O 4.762716 4.096080 2.881461 2.458241 3.495739 13 C 4.254532 3.749184 2.451172 1.475985 2.532990 14 H 4.913596 4.203308 2.810010 2.196919 3.395916 15 H 4.854836 4.597689 3.418647 2.193553 2.727124 16 C 3.758241 2.505318 1.460631 2.469259 3.760211 17 H 4.057045 2.685168 2.169718 3.427070 4.602913 18 H 4.582475 3.387427 2.180403 2.802972 4.197060 19 O 4.425287 3.639246 3.210263 3.749798 4.543977 6 7 8 9 10 6 C 0.000000 7 H 2.164044 0.000000 8 H 3.418099 2.485466 0.000000 9 H 2.152540 4.305753 4.985212 0.000000 10 H 1.087982 2.478115 4.306794 2.490523 0.000000 11 S 4.856271 5.507960 4.029689 4.840922 5.829650 12 O 4.521527 5.774838 4.764891 3.824246 5.422016 13 C 3.781411 5.340689 4.608274 2.769388 4.671652 14 H 4.593629 5.994059 4.928096 3.658154 5.527656 15 H 4.089121 5.921111 5.537238 2.516849 4.797296 16 C 4.256339 4.641501 2.728895 4.626689 5.341108 17 H 4.850285 4.755638 2.451485 5.552055 5.915751 18 H 4.912168 5.516762 3.651277 4.921919 5.991386 19 O 4.832909 5.090049 3.805674 5.259202 5.703404 11 12 13 14 15 11 S 0.000000 12 O 1.604064 0.000000 13 C 2.825855 1.579635 0.000000 14 H 3.132157 2.096500 1.098999 0.000000 15 H 3.606403 2.095992 1.096425 1.816258 0.000000 16 C 2.047278 2.673832 2.760935 2.716189 3.845490 17 H 2.618699 3.629165 3.850359 3.754893 4.932754 18 H 2.534408 2.783896 2.663245 2.186690 3.726257 19 O 1.444986 2.738259 3.893900 4.410785 4.589114 16 17 18 19 16 C 0.000000 17 H 1.090074 0.000000 18 H 1.092153 1.775419 0.000000 19 O 2.835105 3.046391 3.654774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392604 0.8430862 0.7059419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4939134936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510928685240E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002554297 0.002255263 0.000231268 2 6 -0.000819475 0.001186157 0.002752966 3 6 -0.000480767 -0.003744785 -0.007118453 4 6 -0.002991629 -0.004868710 -0.007918295 5 6 -0.003165809 0.001156721 0.003770902 6 6 0.000588743 -0.001432276 0.002664117 7 1 -0.000045052 -0.000016075 0.000041922 8 1 0.000147999 0.000013873 0.000095995 9 1 -0.000192704 0.000023620 0.000215224 10 1 -0.000111257 0.000256251 0.000083405 11 16 0.014618338 -0.007031957 0.033551199 12 8 0.031746837 0.024947884 0.014753781 13 6 -0.029626619 -0.016127501 -0.019873655 14 1 0.001474763 0.000744068 -0.000190561 15 1 -0.001170457 -0.000849653 -0.001254913 16 6 -0.018090336 -0.000175194 -0.022343721 17 1 -0.000931245 -0.000172017 -0.001562803 18 1 0.000453931 -0.000703675 -0.000006201 19 8 0.006040438 0.004538005 0.002107823 ------------------------------------------------------------------- Cartesian Forces: Max 0.033551199 RMS 0.010160955 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787672 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18835 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571896 -1.142654 -0.214587 2 6 0 1.458660 -1.377306 0.579313 3 6 0 0.547040 -0.331512 0.851690 4 6 0 0.800320 0.956094 0.333219 5 6 0 1.948773 1.186649 -0.453641 6 6 0 2.823083 0.143545 -0.732127 7 1 0 3.255028 -1.957564 -0.453247 8 1 0 1.257445 -2.375739 0.963718 9 1 0 2.129399 2.178453 -0.865532 10 1 0 3.696245 0.307757 -1.360205 11 16 0 -1.981570 -0.282178 -0.188322 12 8 0 -1.528709 1.265722 -0.331708 13 6 0 -0.333136 1.910423 0.391741 14 1 0 -0.729215 2.114397 1.398766 15 1 0 -0.199292 2.842425 -0.174839 16 6 0 -0.781995 -0.607215 1.405668 17 1 0 -0.932550 -1.622647 1.776133 18 1 0 -1.140832 0.095183 2.163299 19 8 0 -1.750735 -1.355071 -1.130591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387311 0.000000 3 C 2.427950 1.413834 0.000000 4 C 2.800592 2.436951 1.410990 0.000000 5 C 2.423031 2.807324 2.444086 1.411116 0.000000 6 C 1.408989 2.427861 2.813277 2.426266 1.389258 7 H 1.089819 2.151701 3.417617 3.890183 3.404758 8 H 2.153296 1.088634 2.167047 3.421638 3.895824 9 H 3.413105 3.896266 3.428212 2.167399 1.089016 10 H 2.163399 3.407045 3.901107 3.416783 2.155914 11 S 4.634130 3.691037 2.734580 3.089375 4.204217 12 O 4.756990 4.091446 2.874077 2.441797 3.480516 13 C 4.257714 3.748983 2.452047 1.482866 2.538824 14 H 4.910053 4.201224 2.812576 2.194660 3.385815 15 H 4.854062 4.596051 3.418282 2.194446 2.726446 16 C 3.763044 2.509270 1.466027 2.469373 3.759264 17 H 4.058880 2.685229 2.170440 3.425602 4.600658 18 H 4.579402 3.381507 2.179747 2.803289 4.193486 19 O 4.423723 3.636548 3.202637 3.740602 4.539268 6 7 8 9 10 6 C 0.000000 7 H 2.163102 0.000000 8 H 3.416710 2.484551 0.000000 9 H 2.154031 4.306235 4.984690 0.000000 10 H 1.088053 2.479703 4.306915 2.489821 0.000000 11 S 4.854035 5.504459 4.025099 4.838738 5.827428 12 O 4.511952 5.769617 4.764559 3.807860 5.410697 13 C 3.787698 5.343244 4.607417 2.777887 4.676939 14 H 4.587350 5.990410 4.929240 3.647304 5.519109 15 H 4.090144 5.920282 5.536031 2.518079 4.796336 16 C 4.257980 4.645057 2.735381 4.625421 5.342458 17 H 4.849287 4.755851 2.454230 5.549982 5.915135 18 H 4.909017 5.512138 3.646393 4.920187 5.988120 19 O 4.829538 5.087185 3.804871 5.254664 5.699764 11 12 13 14 15 11 S 0.000000 12 O 1.619147 0.000000 13 C 2.803803 1.538965 0.000000 14 H 3.135413 2.086620 1.101173 0.000000 15 H 3.597199 2.068320 1.098888 1.813030 0.000000 16 C 2.021246 2.661570 2.751005 2.722133 3.838954 17 H 2.599305 3.625062 3.841670 3.761549 4.927558 18 H 2.525740 2.783105 2.661933 2.197991 3.728368 19 O 1.446463 2.748830 3.871761 4.413429 4.575960 16 17 18 19 16 C 0.000000 17 H 1.091335 0.000000 18 H 1.093678 1.773194 0.000000 19 O 2.816089 3.031512 3.650332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461339 0.8458775 0.7070617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8089904070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559215347478E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002333288 0.001909249 0.000709720 2 6 -0.000481463 0.000675783 0.002422122 3 6 -0.001603266 -0.003918851 -0.007067490 4 6 -0.003655628 -0.004380524 -0.007849787 5 6 -0.002694755 0.001037045 0.003245737 6 6 0.000534282 -0.000786827 0.002720566 7 1 0.000004381 0.000010079 0.000079434 8 1 0.000184671 -0.000005496 0.000133385 9 1 -0.000156570 0.000045949 0.000237538 10 1 -0.000082204 0.000253744 0.000126000 11 16 0.013407144 -0.006312028 0.032479647 12 8 0.024416069 0.020285513 0.010538034 13 6 -0.022262023 -0.012347820 -0.016206410 14 1 0.001220240 0.000603116 -0.000330132 15 1 -0.000784879 -0.000623333 -0.001056294 16 6 -0.015964840 -0.000771616 -0.020742266 17 1 -0.000928084 -0.000231487 -0.001549748 18 1 0.000278371 -0.000700501 -0.000182220 19 8 0.006235266 0.005258005 0.002292164 ------------------------------------------------------------------- Cartesian Forces: Max 0.032479647 RMS 0.008660282 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003419981 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45388 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573646 -1.141270 -0.213822 2 6 0 1.458393 -1.376975 0.581066 3 6 0 0.545394 -0.334620 0.846077 4 6 0 0.797294 0.952748 0.327121 5 6 0 1.946848 1.187393 -0.451328 6 6 0 2.823495 0.143167 -0.729956 7 1 0 3.255381 -1.957305 -0.452247 8 1 0 1.259338 -2.375891 0.965180 9 1 0 2.128149 2.179002 -0.863182 10 1 0 3.695699 0.310107 -1.358764 11 16 0 -1.977861 -0.283923 -0.178928 12 8 0 -1.516645 1.276205 -0.326835 13 6 0 -0.347590 1.902407 0.380454 14 1 0 -0.719314 2.119690 1.396160 15 1 0 -0.204811 2.837499 -0.183688 16 6 0 -0.793662 -0.608131 1.390092 17 1 0 -0.941039 -1.625133 1.761807 18 1 0 -1.139081 0.088855 2.161308 19 8 0 -1.746968 -1.351740 -1.129198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389674 0.000000 3 C 2.426494 1.410781 0.000000 4 C 2.798742 2.434985 1.410704 0.000000 5 C 2.423212 2.807207 2.442101 1.408018 0.000000 6 C 1.406626 2.427574 2.811032 2.424525 1.391600 7 H 1.089735 2.152599 3.415081 3.888189 3.406081 8 H 2.154470 1.088577 2.165800 3.420591 3.895659 9 H 3.412380 3.896075 3.427094 2.166032 1.088936 10 H 2.162496 3.408039 3.898900 3.414081 2.156746 11 S 4.631683 3.685132 2.723972 3.080086 4.200276 12 O 4.752624 4.088337 2.867487 2.426230 3.466867 13 C 4.260370 3.749155 2.453266 1.488440 2.543138 14 H 4.906066 4.199221 2.815265 2.191962 3.375027 15 H 4.852971 4.594876 3.418415 2.194863 2.724723 16 C 3.767697 2.513443 1.470997 2.469290 3.758342 17 H 4.060818 2.685704 2.171053 3.424266 4.598713 18 H 4.575893 3.375307 2.178674 2.803588 4.189942 19 O 4.421529 3.633177 3.192361 3.728913 4.533319 6 7 8 9 10 6 C 0.000000 7 H 2.162321 0.000000 8 H 3.415513 2.483647 0.000000 9 H 2.155429 4.306803 4.984455 0.000000 10 H 1.088122 2.481292 4.307106 2.489093 0.000000 11 S 4.851707 5.501067 4.020544 4.836686 5.825305 12 O 4.503675 5.765722 4.765836 3.793051 5.400626 13 C 3.792586 5.345293 4.607380 2.784317 4.680650 14 H 4.580230 5.986376 4.930624 3.635408 5.509677 15 H 4.090045 5.919053 5.535618 2.517545 4.794006 16 C 4.259446 4.648573 2.742323 4.624104 5.343570 17 H 4.848451 4.756292 2.457623 5.548146 5.914597 18 H 4.905544 5.507153 3.641169 4.918440 5.984561 19 O 4.825274 5.084139 3.804363 5.249136 5.695354 11 12 13 14 15 11 S 0.000000 12 O 1.633585 0.000000 13 C 2.784014 1.503022 0.000000 14 H 3.137229 2.077478 1.103200 0.000000 15 H 3.589848 2.044269 1.101380 1.809940 0.000000 16 C 1.992301 2.649767 2.742472 2.728841 3.833523 17 H 2.576878 3.620982 3.834561 3.769159 4.923623 18 H 2.513806 2.782662 2.662118 2.210418 3.731878 19 O 1.447949 2.757341 3.850555 4.414106 4.563108 16 17 18 19 16 C 0.000000 17 H 1.092788 0.000000 18 H 1.095390 1.771039 0.000000 19 O 2.794382 3.013665 3.643113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535799 0.8488399 0.7081473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1374420493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598311964084E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002061113 0.001554628 0.001216363 2 6 -0.000180937 0.000149210 0.001972770 3 6 -0.002560778 -0.003908001 -0.006993675 4 6 -0.003939294 -0.003967404 -0.007452076 5 6 -0.002129518 0.000825546 0.002562546 6 6 0.000512232 -0.000156516 0.002716215 7 1 0.000067535 0.000044884 0.000132734 8 1 0.000212344 -0.000020476 0.000172526 9 1 -0.000110683 0.000065885 0.000259953 10 1 -0.000036206 0.000240616 0.000179633 11 16 0.011267986 -0.005388088 0.030205420 12 8 0.015735887 0.014691140 0.005656233 13 6 -0.013857152 -0.007654994 -0.011814260 14 1 0.000943550 0.000470243 -0.000383971 15 1 -0.000377876 -0.000377182 -0.000834619 16 6 -0.013243574 -0.001465569 -0.018202967 17 1 -0.000855253 -0.000298769 -0.001459422 18 1 0.000129174 -0.000694887 -0.000295027 19 8 0.006361451 0.005889733 0.002361623 ------------------------------------------------------------------- Cartesian Forces: Max 0.030205420 RMS 0.006931686 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 = 0.000005855 at pt 33 Maximum DWI gradient std dev = 0.004434718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71905 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575661 -1.139811 -0.212290 2 6 0 1.458317 -1.377083 0.582832 3 6 0 0.542387 -0.338605 0.838809 4 6 0 0.793246 0.948784 0.319706 5 6 0 1.944956 1.188107 -0.449075 6 6 0 2.824056 0.143273 -0.727146 7 1 0 3.256715 -1.956489 -0.450140 8 1 0 1.262077 -2.376252 0.967551 9 1 0 2.127135 2.179930 -0.859860 10 1 0 3.695684 0.312948 -1.356140 11 16 0 -1.974039 -0.285811 -0.167734 12 8 0 -1.507593 1.285571 -0.324186 13 6 0 -0.358007 1.896814 0.370203 14 1 0 -0.709643 2.125115 1.392318 15 1 0 -0.207256 2.834010 -0.192586 16 6 0 -0.805861 -0.610103 1.372813 17 1 0 -0.950735 -1.629224 1.744652 18 1 0 -1.138276 0.080627 2.157918 19 8 0 -1.741943 -1.346934 -1.127387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391753 0.000000 3 C 2.425066 1.408151 0.000000 4 C 2.796829 2.433354 1.410591 0.000000 5 C 2.423439 2.807463 2.440634 1.405253 0.000000 6 C 1.404664 2.427502 2.808992 2.422589 1.393491 7 H 1.089665 2.153365 3.412700 3.886124 3.407227 8 H 2.155531 1.088511 2.164840 3.419849 3.895870 9 H 3.411920 3.896282 3.426357 2.164799 1.088874 10 H 2.161793 3.409051 3.896871 3.411289 2.157247 11 S 4.629371 3.679034 2.710778 3.069151 4.196440 12 O 4.750576 4.087669 2.862329 2.412858 3.456182 13 C 4.262253 3.750019 2.455076 1.492211 2.545019 14 H 4.901809 4.197703 2.818486 2.189275 3.363868 15 H 4.851419 4.594422 3.419243 2.194886 2.721544 16 C 3.771980 2.517703 1.475345 2.469069 3.757636 17 H 4.062587 2.686434 2.171557 3.423165 4.597261 18 H 4.571727 3.368695 2.177253 2.804193 4.186794 19 O 4.418372 3.628694 3.178179 3.713702 4.525457 6 7 8 9 10 6 C 0.000000 7 H 2.161695 0.000000 8 H 3.414642 2.482867 0.000000 9 H 2.156683 4.307410 4.984631 0.000000 10 H 1.088190 2.482714 4.307409 2.488425 0.000000 11 S 4.849615 5.498337 4.016374 4.835136 5.823794 12 O 4.497823 5.764153 4.769550 3.781280 5.393053 13 C 3.795340 5.346693 4.608751 2.787318 4.682019 14 H 4.572401 5.982152 4.932586 3.622516 5.499534 15 H 4.088358 5.917289 5.536396 2.514450 4.789838 16 C 4.260716 4.651929 2.749525 4.622940 5.344446 17 H 4.847739 4.756769 2.461397 5.546748 5.914063 18 H 4.901795 5.501614 3.635234 4.917008 5.980781 19 O 4.819673 5.081024 3.804260 5.242147 5.689931 11 12 13 14 15 11 S 0.000000 12 O 1.646600 0.000000 13 C 2.768535 1.475582 0.000000 14 H 3.137678 2.070735 1.104757 0.000000 15 H 3.585446 2.026292 1.103537 1.807442 0.000000 16 C 1.960380 2.639283 2.736865 2.736979 3.830237 17 H 2.551299 3.617487 3.830584 3.778534 4.922002 18 H 2.498286 2.783725 2.665198 2.224815 3.738019 19 O 1.449408 2.762270 3.831443 4.412446 4.550759 16 17 18 19 16 C 0.000000 17 H 1.094468 0.000000 18 H 1.097268 1.769053 0.000000 19 O 2.769507 2.992374 3.632571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615823 0.8519087 0.7091173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4631325639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628075946940E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001794806 0.001226151 0.001692778 2 6 0.000026012 -0.000335933 0.001405966 3 6 -0.003153490 -0.003715354 -0.006829197 4 6 -0.003768597 -0.003550131 -0.006703044 5 6 -0.001501025 0.000537094 0.001771411 6 6 0.000575004 0.000338112 0.002631563 7 1 0.000141889 0.000083755 0.000204189 8 1 0.000223029 -0.000029797 0.000201563 9 1 -0.000057258 0.000077569 0.000272559 10 1 0.000028799 0.000213536 0.000240291 11 16 0.008043060 -0.004227419 0.026502247 12 8 0.007586793 0.009351047 0.001278100 13 6 -0.006357246 -0.003210880 -0.007748020 14 1 0.000674297 0.000365868 -0.000366863 15 1 -0.000036060 -0.000166882 -0.000622786 16 6 -0.009959434 -0.002211526 -0.014580722 17 1 -0.000693392 -0.000369387 -0.001273604 18 1 0.000044949 -0.000688228 -0.000305296 19 8 0.006387862 0.006312404 0.002228866 ------------------------------------------------------------------- Cartesian Forces: Max 0.026502247 RMS 0.005320877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003895 at pt 33 Maximum DWI gradient std dev = 0.004973305 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.98357 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578055 -1.138284 -0.209654 2 6 0 1.458425 -1.377837 0.584339 3 6 0 0.537910 -0.343544 0.829474 4 6 0 0.788325 0.944131 0.311015 5 6 0 1.943292 1.188638 -0.447166 6 6 0 2.824988 0.143929 -0.723559 7 1 0 3.259762 -1.954793 -0.446020 8 1 0 1.265719 -2.376872 0.970976 9 1 0 2.126667 2.181245 -0.855413 10 1 0 3.696858 0.316193 -1.351626 11 16 0 -1.970851 -0.287659 -0.155035 12 8 0 -1.502787 1.293227 -0.324376 13 6 0 -0.363363 1.894505 0.361295 14 1 0 -0.700674 2.130838 1.387319 15 1 0 -0.206053 2.832275 -0.201521 16 6 0 -0.817393 -0.613745 1.355374 17 1 0 -0.960286 -1.635710 1.725527 18 1 0 -1.137775 0.069780 2.154260 19 8 0 -1.735266 -1.340219 -1.125246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.423549 1.406129 0.000000 4 C 2.794760 2.432134 1.410538 0.000000 5 C 2.423613 2.808183 2.439773 1.403057 0.000000 6 C 1.403263 2.427728 2.807182 2.420467 1.394703 7 H 1.089624 2.153912 3.410497 3.883924 3.407969 8 H 2.156435 1.088437 2.164290 3.419432 3.896549 9 H 3.411749 3.896985 3.426011 2.163830 1.088834 10 H 2.161324 3.410026 3.895048 3.408554 2.157360 11 S 4.628076 3.673566 2.695600 3.057379 4.193484 12 O 4.751702 4.090124 2.859167 2.403078 3.449852 13 C 4.263300 3.751916 2.457712 1.494029 2.544113 14 H 4.897708 4.197295 2.822738 2.187195 3.353153 15 H 4.849399 4.594900 3.420857 2.194669 2.716905 16 C 3.775384 2.521444 1.478657 2.469007 3.757542 17 H 4.063523 2.686814 2.171911 3.422583 4.596554 18 H 4.566717 3.361621 2.175733 2.805692 4.184762 19 O 4.414048 3.622672 3.159370 3.694538 4.515163 6 7 8 9 10 6 C 0.000000 7 H 2.161179 0.000000 8 H 3.414265 2.482385 0.000000 9 H 2.157705 4.307936 4.985314 0.000000 10 H 1.088255 2.483657 4.307843 2.488000 0.000000 11 S 4.848666 5.497574 4.013489 4.834839 5.824035 12 O 4.495539 5.765961 4.776211 3.774058 5.389447 13 C 3.795656 5.347512 4.611971 2.786188 4.680871 14 H 4.564417 5.978174 4.935534 3.609189 5.489357 15 H 4.084965 5.915039 5.538599 2.508585 4.783945 16 C 4.261804 4.654742 2.756036 4.622449 5.345194 17 H 4.847003 4.756705 2.464502 5.546141 5.913357 18 H 4.898044 5.495333 3.628092 4.916604 5.977092 19 O 4.812481 5.078322 3.804564 5.233359 5.683566 11 12 13 14 15 11 S 0.000000 12 O 1.657396 0.000000 13 C 2.759068 1.459441 0.000000 14 H 3.137090 2.067577 1.105603 0.000000 15 H 3.584782 2.016254 1.104953 1.805845 0.000000 16 C 1.928246 2.632084 2.735993 2.747249 3.830498 17 H 2.524875 3.615948 3.831431 3.790603 4.923949 18 H 2.480851 2.788135 2.672838 2.242146 3.748225 19 O 1.450755 2.762332 3.815149 4.408129 4.538884 16 17 18 19 16 C 0.000000 17 H 1.096287 0.000000 18 H 1.099122 1.767487 0.000000 19 O 2.742942 2.968975 3.619427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697126 0.8548014 0.7098252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7527331546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000097 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650283579512E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001633643 0.000949954 0.002036560 2 6 0.000109108 -0.000693436 0.000768066 3 6 -0.003167620 -0.003352562 -0.006426810 4 6 -0.003247332 -0.003048564 -0.005735169 5 6 -0.000922457 0.000228612 0.001015763 6 6 0.000761636 0.000574188 0.002476009 7 1 0.000215341 0.000114996 0.000284530 8 1 0.000208557 -0.000034127 0.000199163 9 1 -0.000007384 0.000072396 0.000258871 10 1 0.000104139 0.000175355 0.000296644 11 16 0.004063376 -0.002823862 0.021598387 12 8 0.002180383 0.005600019 -0.001251254 13 6 -0.001898953 -0.000476161 -0.005179144 14 1 0.000453468 0.000296877 -0.000327010 15 1 0.000145337 -0.000051658 -0.000475195 16 6 -0.006477229 -0.002862651 -0.010174844 17 1 -0.000456559 -0.000424154 -0.001006348 18 1 0.000058267 -0.000675170 -0.000197590 19 8 0.006244280 0.006429947 0.001839373 ------------------------------------------------------------------- Cartesian Forces: Max 0.021598387 RMS 0.004045289 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 = 0.000002035 at pt 33 Maximum DWI gradient std dev = 0.004027606 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24788 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.581079 -1.136741 -0.205742 2 6 0 1.458659 -1.379338 0.585149 3 6 0 0.532502 -0.349251 0.818279 4 6 0 0.782917 0.938994 0.301350 5 6 0 1.942021 1.188804 -0.445895 6 6 0 2.826663 0.144984 -0.719141 7 1 0 3.265231 -1.952097 -0.438968 8 1 0 1.269921 -2.377818 0.974935 9 1 0 2.126956 2.182675 -0.850276 10 1 0 3.699994 0.319624 -1.344616 11 16 0 -1.969402 -0.289076 -0.141857 12 8 0 -1.501848 1.299329 -0.326744 13 6 0 -0.365111 1.894640 0.352899 14 1 0 -0.692725 2.136968 1.380996 15 1 0 -0.202359 2.831578 -0.211156 16 6 0 -0.826475 -0.619470 1.340553 17 1 0 -0.967417 -1.645036 1.706585 18 1 0 -1.135872 0.055955 2.152638 19 8 0 -1.726837 -1.331407 -1.123119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394342 0.000000 3 C 2.421865 1.404705 0.000000 4 C 2.792705 2.431425 1.410495 0.000000 5 C 2.423681 2.809278 2.439363 1.401536 0.000000 6 C 1.402394 2.428202 2.805549 2.418419 1.395283 7 H 1.089616 2.154199 3.408459 3.881798 3.408254 8 H 2.157176 1.088356 2.164120 3.419376 3.897598 9 H 3.411770 3.898077 3.425932 2.163199 1.088809 10 H 2.161019 3.410872 3.893394 3.406195 2.157230 11 S 4.629200 3.669987 2.680486 3.046284 4.192350 12 O 4.755983 4.095291 2.857879 2.396768 3.447702 13 C 4.263964 3.754865 2.461165 1.494619 2.541483 14 H 4.894150 4.198361 2.828271 2.185932 3.343417 15 H 4.847176 4.596182 3.423073 2.194381 2.711489 16 C 3.777568 2.523860 1.480745 2.469594 3.758434 17 H 4.062903 2.685900 2.172073 3.422800 4.596591 18 H 4.560724 3.353905 2.174437 2.808697 4.184393 19 O 4.408811 3.614949 3.136601 3.671879 4.502290 6 7 8 9 10 6 C 0.000000 7 H 2.160692 0.000000 8 H 3.414363 2.482261 0.000000 9 H 2.158465 4.308270 4.986382 0.000000 10 H 1.088313 2.483935 4.308337 2.487927 0.000000 11 S 4.850145 5.500481 4.012890 4.836482 5.827452 12 O 4.496943 5.771431 4.785236 3.771287 5.390274 13 C 3.794468 5.348255 4.616726 2.782264 4.678388 14 H 4.556827 5.974792 4.939652 3.596008 5.479753 15 H 4.080540 5.912666 5.541862 2.501051 4.777343 16 C 4.262880 4.656678 2.760497 4.623257 5.346116 17 H 4.845963 4.755312 2.465352 5.546535 5.912228 18 H 4.894561 5.488024 3.619127 4.917975 5.973769 19 O 4.803883 5.076816 3.804913 5.222541 5.676747 11 12 13 14 15 11 S 0.000000 12 O 1.666079 0.000000 13 C 2.754478 1.452061 0.000000 14 H 3.136029 2.067051 1.105911 0.000000 15 H 3.586882 2.012417 1.105667 1.804963 0.000000 16 C 1.900785 2.630171 2.740268 2.759978 3.834978 17 H 2.501867 3.617918 3.837257 3.805919 4.929819 18 H 2.465467 2.797723 2.685870 2.263278 3.763383 19 O 1.451953 2.757826 3.800040 4.401092 4.526164 16 17 18 19 16 C 0.000000 17 H 1.098011 0.000000 18 H 1.100640 1.766554 0.000000 19 O 2.717938 2.946575 3.606189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774927 0.8571238 0.7101534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9806176394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000215 -0.000117 -0.000151 Rot= 1.000000 -0.000039 0.000073 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667113776320E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001641383 0.000714037 0.002175186 2 6 0.000132662 -0.000872995 0.000151100 3 6 -0.002640974 -0.002865883 -0.005657267 4 6 -0.002621716 -0.002504130 -0.004798762 5 6 -0.000509294 -0.000045075 0.000430865 6 6 0.001036978 0.000570508 0.002308571 7 1 0.000269822 0.000128436 0.000348889 8 1 0.000170127 -0.000037637 0.000151420 9 1 0.000022769 0.000048141 0.000209800 10 1 0.000169690 0.000139069 0.000337010 11 16 0.000305289 -0.001357074 0.016459403 12 8 -0.000391281 0.003471777 -0.001911123 13 6 -0.000374030 0.000368596 -0.004061626 14 1 0.000305486 0.000245968 -0.000302315 15 1 0.000168308 -0.000030360 -0.000412613 16 6 -0.003466262 -0.003192619 -0.005944283 17 1 -0.000214740 -0.000433589 -0.000723588 18 1 0.000144529 -0.000645143 -0.000034719 19 8 0.005851255 0.006297973 0.001274052 ------------------------------------------------------------------- Cartesian Forces: Max 0.016459403 RMS 0.003077761 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 = 0.000001042 at pt 33 Maximum DWI gradient std dev = 0.003711320 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51238 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585144 -1.135285 -0.200639 2 6 0 1.459043 -1.381501 0.584870 3 6 0 0.527128 -0.355355 0.806151 4 6 0 0.777387 0.933617 0.290978 5 6 0 1.941154 1.188432 -0.445422 6 6 0 2.829488 0.146177 -0.713830 7 1 0 3.273448 -1.948624 -0.428688 8 1 0 1.274046 -2.379222 0.978153 9 1 0 2.127805 2.183697 -0.845504 10 1 0 3.705598 0.323178 -1.334821 11 16 0 -1.970410 -0.289686 -0.129206 12 8 0 -1.503725 1.304239 -0.329963 13 6 0 -0.365647 1.895438 0.343886 14 1 0 -0.685664 2.143369 1.373138 15 1 0 -0.198266 2.830537 -0.222603 16 6 0 -0.832056 -0.627029 1.330312 17 1 0 -0.970679 -1.656734 1.689724 18 1 0 -1.130927 0.039561 2.154829 19 8 0 -1.716976 -1.320483 -1.121449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394901 0.000000 3 C 2.420195 1.403712 0.000000 4 C 2.791061 2.431213 1.410490 0.000000 5 C 2.423695 2.810425 2.439094 1.400560 0.000000 6 C 1.401861 2.428691 2.804057 2.416778 1.395520 7 H 1.089629 2.154296 3.406700 3.880149 3.408285 8 H 2.157755 1.088276 2.164142 3.419617 3.898686 9 H 3.411840 3.899211 3.425918 2.162850 1.088787 10 H 2.160764 3.411474 3.891894 3.404450 2.157072 11 S 4.633919 3.669211 2.667752 3.037007 4.193466 12 O 4.763071 4.102208 2.858211 2.392990 3.448758 13 C 4.264850 3.758443 2.465117 1.494799 2.538541 14 H 4.891270 4.200696 2.834777 2.185198 3.334552 15 H 4.845162 4.597821 3.425557 2.194077 2.706155 16 C 3.778808 2.524688 1.481868 2.471060 3.760295 17 H 4.060697 2.683283 2.172030 3.423761 4.597019 18 H 4.553863 3.345465 2.173485 2.813350 4.185557 19 O 4.403456 3.605877 3.111771 3.646611 4.487046 6 7 8 9 10 6 C 0.000000 7 H 2.160232 0.000000 8 H 3.414652 2.482383 0.000000 9 H 2.158978 4.308401 4.987471 0.000000 10 H 1.088360 2.483730 4.308743 2.488050 0.000000 11 S 4.854975 5.508158 4.014835 4.840048 5.834910 12 O 4.501688 5.780333 4.795317 3.771901 5.395300 13 C 3.793094 5.349457 4.622078 2.777596 4.676012 14 H 4.549781 5.972065 4.944725 3.583240 5.470770 15 H 4.076075 5.910639 5.545369 2.493394 4.771167 16 C 4.264184 4.657881 2.762221 4.625487 5.347535 17 H 4.844464 4.752419 2.463152 5.547693 5.910626 18 H 4.891366 5.479595 3.608182 4.921245 5.970768 19 O 4.794537 5.077284 3.804665 5.209392 5.670226 11 12 13 14 15 11 S 0.000000 12 O 1.672930 0.000000 13 C 2.752063 1.448727 0.000000 14 H 3.134863 2.067345 1.106002 0.000000 15 H 3.589570 2.011302 1.106046 1.804480 0.000000 16 C 1.881447 2.633903 2.748347 2.774593 3.842915 17 H 2.485314 3.623621 3.846461 3.823903 4.938544 18 H 2.455597 2.812931 2.703599 2.288079 3.783066 19 O 1.453037 2.749744 3.783576 4.391451 4.510585 16 17 18 19 16 C 0.000000 17 H 1.099402 0.000000 18 H 1.101587 1.766187 0.000000 19 O 2.697238 2.927921 3.595438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848956 0.8585504 0.7100576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1417559949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680244280635E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763847 0.000505806 0.002130593 2 6 0.000190291 -0.000899096 -0.000341035 3 6 -0.001892448 -0.002348711 -0.004602309 4 6 -0.002053412 -0.002045514 -0.004026767 5 6 -0.000264811 -0.000275143 0.000023170 6 6 0.001318544 0.000468365 0.002178808 7 1 0.000294134 0.000125603 0.000375091 8 1 0.000122083 -0.000045228 0.000072485 9 1 0.000027036 0.000014375 0.000135362 10 1 0.000211631 0.000115698 0.000358257 11 16 -0.002261577 -0.000191212 0.012191899 12 8 -0.001543479 0.002178820 -0.001628520 13 6 -0.000180496 0.000247481 -0.003583756 14 1 0.000218880 0.000198272 -0.000287574 15 1 0.000115775 -0.000057846 -0.000396260 16 6 -0.001436656 -0.003068012 -0.002892142 17 1 -0.000045597 -0.000387079 -0.000495286 18 1 0.000227378 -0.000584720 0.000085479 19 8 0.005188874 0.006048140 0.000702503 ------------------------------------------------------------------- Cartesian Forces: Max 0.012191899 RMS 0.002415512 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 = 0.000000392 at pt 33 Maximum DWI gradient std dev = 0.003714905 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77690 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590472 -1.134034 -0.194709 2 6 0 1.459729 -1.384072 0.583419 3 6 0 0.522647 -0.361405 0.794450 4 6 0 0.772107 0.928176 0.280299 5 6 0 1.940619 1.187397 -0.445815 6 6 0 2.833667 0.147339 -0.707669 7 1 0 3.283971 -1.944833 -0.416013 8 1 0 1.277534 -2.381205 0.979320 9 1 0 2.128638 2.183805 -0.842348 10 1 0 3.713601 0.326938 -1.322541 11 16 0 -1.973633 -0.289455 -0.117665 12 8 0 -1.507832 1.307942 -0.332895 13 6 0 -0.366297 1.895634 0.333990 14 1 0 -0.679229 2.149597 1.364007 15 1 0 -0.195278 2.828153 -0.236207 16 6 0 -0.834450 -0.635317 1.324490 17 1 0 -0.970589 -1.669186 1.675773 18 1 0 -1.123018 0.022298 2.160324 19 8 0 -1.706603 -1.307789 -1.120572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418943 1.403034 0.000000 4 C 2.790124 2.431295 1.410532 0.000000 5 C 2.423717 2.811233 2.438789 1.399950 0.000000 6 C 1.401495 2.428958 2.802855 2.415744 1.395645 7 H 1.089638 2.154338 3.405491 3.879238 3.408276 8 H 2.158144 1.088212 2.164168 3.419954 3.899438 9 H 3.411859 3.900000 3.425845 2.162665 1.088769 10 H 2.160525 3.411771 3.890714 3.403377 2.156967 11 S 4.642230 3.671197 2.658674 3.029866 4.196444 12 O 4.772676 4.110108 2.860153 2.391307 3.452404 13 C 4.266250 3.762055 2.469103 1.494932 2.536052 14 H 4.889046 4.203722 2.841485 2.184644 3.326393 15 H 4.843661 4.599313 3.427966 2.193747 2.701494 16 C 3.779784 2.524495 1.482458 2.473028 3.762615 17 H 4.057862 2.679734 2.171814 3.425000 4.597427 18 H 4.546788 3.336928 2.172798 2.818972 4.187516 19 O 4.399120 3.596535 3.087476 3.620218 4.470288 6 7 8 9 10 6 C 0.000000 7 H 2.159865 0.000000 8 H 3.414823 2.482572 0.000000 9 H 2.159259 4.308388 4.988203 0.000000 10 H 1.088397 2.483409 4.308948 2.488102 0.000000 11 S 4.863027 5.520116 4.018567 4.844668 5.846050 12 O 4.509553 5.792134 4.805203 3.774995 5.404177 13 C 3.792277 5.351275 4.627092 2.773359 4.674449 14 H 4.543272 5.969906 4.950260 3.571175 5.462288 15 H 4.072291 5.909221 5.548341 2.486599 4.766082 16 C 4.265830 4.658923 2.761836 4.628448 5.349531 17 H 4.842822 4.748982 2.458876 5.549026 5.908980 18 H 4.888392 5.470709 3.596421 4.925589 5.967918 19 O 4.785597 5.080162 3.803530 5.194007 5.664957 11 12 13 14 15 11 S 0.000000 12 O 1.677788 0.000000 13 C 2.749933 1.446796 0.000000 14 H 3.133657 2.067473 1.106056 0.000000 15 H 3.591111 2.010768 1.106329 1.804254 0.000000 16 C 1.870072 2.641330 2.757892 2.789517 3.852265 17 H 2.475111 3.631345 3.856616 3.842550 4.948013 18 H 2.451524 2.831449 2.723511 2.314405 3.804851 19 O 1.454006 2.738977 3.764849 4.379743 4.491350 16 17 18 19 16 C 0.000000 17 H 1.100372 0.000000 18 H 1.101974 1.766109 0.000000 19 O 2.681641 2.914081 3.588033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922428 0.8589547 0.7095646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2457737196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000435 -0.000219 -0.000029 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690994254182E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878539 0.000347596 0.001990286 2 6 0.000291914 -0.000839633 -0.000632657 3 6 -0.001231315 -0.001901912 -0.003556435 4 6 -0.001592070 -0.001726477 -0.003420580 5 6 -0.000129387 -0.000456710 -0.000256011 6 6 0.001538437 0.000375648 0.002082744 7 1 0.000291114 0.000114046 0.000364867 8 1 0.000082641 -0.000055659 -0.000003022 9 1 0.000014602 -0.000016089 0.000057729 10 1 0.000230604 0.000104176 0.000363930 11 16 -0.003415520 0.000421494 0.009249344 12 8 -0.002163062 0.001319144 -0.001067320 13 6 -0.000275627 -0.000083040 -0.003262365 14 1 0.000172568 0.000156352 -0.000272047 15 1 0.000057124 -0.000092799 -0.000385986 16 6 -0.000386433 -0.002605301 -0.001270093 17 1 0.000030900 -0.000309259 -0.000341600 18 1 0.000257512 -0.000491194 0.000126465 19 8 0.004347462 0.005739618 0.000232750 ------------------------------------------------------------------- Cartesian Forces: Max 0.009249344 RMS 0.002001439 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856396 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04182 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596956 -1.132997 -0.188286 2 6 0 1.460853 -1.386812 0.581106 3 6 0 0.519331 -0.367168 0.783916 4 6 0 0.767294 0.922712 0.269613 5 6 0 1.940332 1.185698 -0.447043 6 6 0 2.839138 0.148442 -0.700774 7 1 0 3.295964 -1.941065 -0.402089 8 1 0 1.280328 -2.383758 0.978141 9 1 0 2.128977 2.182818 -0.841473 10 1 0 3.723572 0.330989 -1.308324 11 16 0 -1.978209 -0.288727 -0.107186 12 8 0 -1.513817 1.310535 -0.334847 13 6 0 -0.367347 1.894859 0.323444 14 1 0 -0.673004 2.155452 1.354074 15 1 0 -0.193731 2.824212 -0.251611 16 6 0 -0.834825 -0.643205 1.321396 17 1 0 -0.968775 -1.680778 1.664512 18 1 0 -1.113485 0.006106 2.167103 19 8 0 -1.696686 -1.293831 -1.120623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418304 1.402594 0.000000 4 C 2.789852 2.431450 1.410597 0.000000 5 C 2.423728 2.811547 2.438422 1.399564 0.000000 6 C 1.401208 2.428969 2.802082 2.415302 1.395755 7 H 1.089632 2.154414 3.404915 3.878991 3.408285 8 H 2.158347 1.088177 2.164134 3.420228 3.899715 9 H 3.411787 3.900305 3.425680 2.162536 1.088765 10 H 2.160326 3.411844 3.889994 3.402881 2.156913 11 S 4.653117 3.675143 2.652908 3.024458 4.200523 12 O 4.784431 4.118654 2.863566 2.391494 3.458225 13 C 4.268123 3.765378 2.472853 1.495118 2.534156 14 H 4.887269 4.206953 2.847868 2.184069 3.318730 15 H 4.842669 4.600411 3.430114 2.193387 2.697618 16 C 3.781026 2.524107 1.482842 2.474899 3.764806 17 H 4.055534 2.676430 2.171515 3.426053 4.597636 18 H 4.540130 3.329087 2.172240 2.824529 4.189391 19 O 4.396644 3.588116 3.065404 3.594025 4.453052 6 7 8 9 10 6 C 0.000000 7 H 2.159617 0.000000 8 H 3.414774 2.482700 0.000000 9 H 2.159354 4.308286 4.988469 0.000000 10 H 1.088423 2.483212 4.308969 2.487961 0.000000 11 S 4.873427 5.534806 4.023077 4.849401 5.859785 12 O 4.520241 5.806153 4.814456 3.779881 5.416402 13 C 3.792169 5.353556 4.631417 2.769764 4.673754 14 H 4.537138 5.968104 4.955931 3.559814 5.454072 15 H 4.069371 5.908340 5.550504 2.480785 4.762149 16 C 4.267772 4.660285 2.760656 4.631256 5.351959 17 H 4.841572 4.746218 2.454333 5.550082 5.907883 18 H 4.885510 5.462184 3.585445 4.929824 5.965003 19 O 4.778087 5.085445 3.802021 5.176940 5.661666 11 12 13 14 15 11 S 0.000000 12 O 1.680812 0.000000 13 C 2.747429 1.445398 0.000000 14 H 3.132547 2.067197 1.106133 0.000000 15 H 3.591046 2.010168 1.106584 1.804208 0.000000 16 C 1.863821 2.649768 2.766986 2.803521 3.861131 17 H 2.468943 3.639020 3.865923 3.860118 4.956527 18 H 2.450932 2.849834 2.742843 2.339814 3.825944 19 O 1.454834 2.726464 3.744358 4.366875 4.469042 16 17 18 19 16 C 0.000000 17 H 1.101013 0.000000 18 H 1.102032 1.766102 0.000000 19 O 2.670127 2.904576 3.583169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998934 0.8584640 0.7087474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3105018968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700188573404E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001912223 0.000250381 0.001836117 2 6 0.000392939 -0.000750483 -0.000732158 3 6 -0.000758171 -0.001560253 -0.002739537 4 6 -0.001235797 -0.001503930 -0.002952029 5 6 -0.000047274 -0.000576113 -0.000442244 6 6 0.001661759 0.000317132 0.001992164 7 1 0.000273025 0.000100036 0.000337533 8 1 0.000059014 -0.000061884 -0.000051652 9 1 -0.000000401 -0.000037938 -0.000005421 10 1 0.000233132 0.000097425 0.000358805 11 16 -0.003635658 0.000555639 0.007320201 12 8 -0.002497322 0.000791830 -0.000478739 13 6 -0.000343053 -0.000331778 -0.002969784 14 1 0.000151504 0.000126580 -0.000254960 15 1 0.000016551 -0.000117840 -0.000369845 16 6 0.000063316 -0.002048053 -0.000590374 17 1 0.000050481 -0.000232479 -0.000239456 18 1 0.000245848 -0.000383777 0.000116417 19 8 0.003457884 0.005365505 -0.000135037 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320201 RMS 0.001718212 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225324 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30711 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.604340 -1.132096 -0.181490 2 6 0 1.462457 -1.389580 0.578367 3 6 0 0.517038 -0.372626 0.774497 4 6 0 0.762986 0.917220 0.258965 5 6 0 1.940252 1.183444 -0.449015 6 6 0 2.845682 0.149517 -0.693261 7 1 0 3.308797 -1.937423 -0.387524 8 1 0 1.282727 -2.386716 0.975249 9 1 0 2.128735 2.180842 -0.842854 10 1 0 3.735034 0.335320 -1.292619 11 16 0 -1.983401 -0.287913 -0.097524 12 8 0 -1.521324 1.312342 -0.335437 13 6 0 -0.368656 1.893267 0.312484 14 1 0 -0.666468 2.161127 1.343672 15 1 0 -0.193333 2.818936 -0.268423 16 6 0 -0.834129 -0.650161 1.319544 17 1 0 -0.966392 -1.690745 1.655529 18 1 0 -1.103426 -0.007902 2.173558 19 8 0 -1.687868 -1.279057 -1.121644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418168 1.402312 0.000000 4 C 2.790033 2.431585 1.410662 0.000000 5 C 2.423697 2.811451 2.438006 1.399310 0.000000 6 C 1.400960 2.428821 2.801702 2.415311 1.395874 7 H 1.089615 2.154542 3.404820 3.879187 3.408299 8 H 2.158420 1.088163 2.164056 3.420408 3.899604 9 H 3.411622 3.900219 3.425433 2.162409 1.088778 10 H 2.160183 3.411814 3.889686 3.402807 2.156901 11 S 4.665518 3.680277 2.649489 3.020277 4.205175 12 O 4.797925 4.127756 2.868099 2.393221 3.465837 13 C 4.270309 3.768389 2.476325 1.495375 2.532744 14 H 4.885654 4.210170 2.853866 2.183399 3.311281 15 H 4.842023 4.601120 3.431964 2.192990 2.694371 16 C 3.782649 2.523964 1.483157 2.476346 3.766577 17 H 4.054239 2.674002 2.171225 3.426751 4.597678 18 H 4.534048 3.322262 2.171704 2.829313 4.190605 19 O 4.396423 3.581452 3.046076 3.568809 4.436169 6 7 8 9 10 6 C 0.000000 7 H 2.159460 0.000000 8 H 3.414562 2.482736 0.000000 9 H 2.159322 4.308129 4.988368 0.000000 10 H 1.088439 2.483191 4.308888 2.487657 0.000000 11 S 4.885314 5.550887 4.027829 4.853857 5.875132 12 O 4.533315 5.821835 4.823239 3.786118 5.431397 13 C 3.792645 5.356105 4.635146 2.766671 4.673739 14 H 4.531100 5.966396 4.961650 3.548864 5.445808 15 H 4.067173 5.907795 5.551962 2.475708 4.759138 16 C 4.269881 4.662077 2.759573 4.633476 5.354608 17 H 4.841001 4.744698 2.450651 5.550758 5.907616 18 H 4.882508 5.454347 3.576091 4.933174 5.961785 19 O 4.772569 5.093038 3.801092 5.158981 5.660682 11 12 13 14 15 11 S 0.000000 12 O 1.682538 0.000000 13 C 2.744641 1.444271 0.000000 14 H 3.131957 2.066548 1.106250 0.000000 15 H 3.589716 2.009447 1.106822 1.804278 0.000000 16 C 1.860142 2.657559 2.774862 2.816386 3.868707 17 H 2.464841 3.645604 3.873784 3.876097 4.963510 18 H 2.451648 2.865788 2.760059 2.363119 3.844809 19 O 1.455516 2.713155 3.722994 4.353838 4.444679 16 17 18 19 16 C 0.000000 17 H 1.101451 0.000000 18 H 1.101979 1.766095 0.000000 19 O 2.661537 2.898742 3.579911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079440 0.8572814 0.7076680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3488560677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708231733394E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001866183 0.000198835 0.001705331 2 6 0.000467631 -0.000654056 -0.000700634 3 6 -0.000447862 -0.001302482 -0.002176741 4 6 -0.000965423 -0.001327974 -0.002596066 5 6 0.000014426 -0.000632082 -0.000558063 6 6 0.001685984 0.000280188 0.001887847 7 1 0.000249716 0.000087623 0.000308838 8 1 0.000048124 -0.000060749 -0.000071276 9 1 -0.000009825 -0.000051521 -0.000048095 10 1 0.000224156 0.000090670 0.000345804 11 16 -0.003425194 0.000427688 0.005961917 12 8 -0.002622373 0.000505633 0.000066201 13 6 -0.000343519 -0.000454605 -0.002689995 14 1 0.000145695 0.000109069 -0.000238415 15 1 -0.000007207 -0.000131659 -0.000349256 16 6 0.000240409 -0.001556043 -0.000345867 17 1 0.000049678 -0.000170720 -0.000166955 18 1 0.000218558 -0.000284703 0.000088694 19 8 0.002610844 0.004926889 -0.000423269 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961917 RMS 0.001496457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004554753 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57256 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612378 -1.131245 -0.174301 2 6 0 1.464524 -1.392286 0.575587 3 6 0 0.515528 -0.377810 0.765849 4 6 0 0.759144 0.911722 0.248267 5 6 0 1.940386 1.180785 -0.451623 6 6 0 2.853028 0.150579 -0.685258 7 1 0 3.322135 -1.933868 -0.372428 8 1 0 1.285064 -2.389829 0.971558 9 1 0 2.128106 2.178096 -0.846117 10 1 0 3.747543 0.339829 -1.275807 11 16 0 -1.988784 -0.287289 -0.088533 12 8 0 -1.529997 1.313696 -0.334434 13 6 0 -0.370005 1.891156 0.301265 14 1 0 -0.659150 2.166961 1.332987 15 1 0 -0.193722 2.812633 -0.286405 16 6 0 -0.832854 -0.656133 1.318117 17 1 0 -0.963869 -1.699001 1.648485 18 1 0 -1.093366 -0.019449 2.178938 19 8 0 -1.680522 -1.263853 -1.123635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418332 1.402126 0.000000 4 C 2.790476 2.431698 1.410721 0.000000 5 C 2.423627 2.811103 2.437555 1.399133 0.000000 6 C 1.400737 2.428602 2.801573 2.415607 1.396003 7 H 1.089593 2.154707 3.405002 3.879636 3.408309 8 H 2.158423 1.088159 2.163960 3.420524 3.899253 9 H 3.411392 3.899899 3.425127 2.162276 1.088804 10 H 2.160087 3.411753 3.889638 3.402997 2.156920 11 S 4.678709 3.686111 2.647592 3.016981 4.210161 12 O 4.812759 4.137346 2.873323 2.396098 3.474903 13 C 4.272666 3.771172 2.479558 1.495685 2.531674 14 H 4.883951 4.213299 2.859610 2.182613 3.303780 15 H 4.841584 4.601538 3.433540 2.192553 2.691587 16 C 3.784530 2.524127 1.483441 2.477339 3.767905 17 H 4.053941 2.672504 2.170992 3.427136 4.597643 18 H 4.528396 3.316357 2.171125 2.833084 4.190950 19 O 4.398615 3.577033 3.029498 3.545027 4.420275 6 7 8 9 10 6 C 0.000000 7 H 2.159363 0.000000 8 H 3.414268 2.482712 0.000000 9 H 2.159216 4.307939 4.988046 0.000000 10 H 1.088449 2.483298 4.308768 2.487254 0.000000 11 S 4.898056 5.567557 4.032686 4.858070 5.891379 12 O 4.548277 5.838776 4.831799 3.793510 5.448580 13 C 3.793517 5.358784 4.638467 2.763942 4.674181 14 H 4.524876 5.964551 4.967387 3.537996 5.437201 15 H 4.065500 5.907446 5.552917 2.471193 4.756810 16 C 4.272004 4.664170 2.758873 4.635089 5.357277 17 H 4.841075 4.744374 2.448096 5.551147 5.908106 18 H 4.879196 5.447121 3.568389 4.935387 5.958082 19 O 4.769263 5.102922 3.801626 5.140980 5.662053 11 12 13 14 15 11 S 0.000000 12 O 1.683481 0.000000 13 C 2.741899 1.443313 0.000000 14 H 3.132409 2.065605 1.106401 0.000000 15 H 3.587606 2.008668 1.107047 1.804424 0.000000 16 C 1.857655 2.664049 2.781528 2.828472 3.874960 17 H 2.461832 3.650865 3.880322 3.890765 4.969081 18 H 2.452536 2.878361 2.774764 2.384232 3.861083 19 O 1.456070 2.699863 3.701605 4.341506 4.419193 16 17 18 19 16 C 0.000000 17 H 1.101763 0.000000 18 H 1.101929 1.766082 0.000000 19 O 2.655186 2.896134 3.577748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162758 0.8555747 0.7063651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3665921349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715338648773E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769496 0.000174018 0.001602957 2 6 0.000514534 -0.000555303 -0.000597999 3 6 -0.000251602 -0.001098427 -0.001801134 4 6 -0.000759197 -0.001173646 -0.002322773 5 6 0.000068680 -0.000639171 -0.000621842 6 6 0.001632392 0.000251201 0.001763309 7 1 0.000225838 0.000078304 0.000284896 8 1 0.000044594 -0.000054024 -0.000070028 9 1 -0.000012370 -0.000058602 -0.000072724 10 1 0.000207572 0.000082479 0.000326374 11 16 -0.003063825 0.000214212 0.004907606 12 8 -0.002601243 0.000363666 0.000545892 13 6 -0.000298035 -0.000482510 -0.002426312 14 1 0.000147735 0.000099885 -0.000224108 15 1 -0.000020716 -0.000137663 -0.000326816 16 6 0.000308533 -0.001180230 -0.000273749 17 1 0.000045337 -0.000125424 -0.000115082 18 1 0.000189480 -0.000205421 0.000059918 19 8 0.001852799 0.004446656 -0.000638385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907606 RMS 0.001310518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021418 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83808 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620881 -1.130378 -0.166657 2 6 0 1.467023 -1.394847 0.573055 3 6 0 0.514592 -0.382727 0.757653 4 6 0 0.755720 0.906262 0.237427 5 6 0 1.940761 1.177861 -0.454767 6 6 0 2.860912 0.151619 -0.676914 7 1 0 3.335815 -1.930328 -0.356693 8 1 0 1.287589 -2.392848 0.967878 9 1 0 2.127361 2.174796 -0.850827 10 1 0 3.760690 0.344377 -1.258269 11 16 0 -1.994139 -0.286978 -0.080178 12 8 0 -1.539524 1.314834 -0.331687 13 6 0 -0.371208 1.888793 0.289886 14 1 0 -0.650719 2.173253 1.322107 15 1 0 -0.194645 2.805555 -0.305429 16 6 0 -0.831222 -0.661288 1.316707 17 1 0 -0.961261 -1.705799 1.642997 18 1 0 -1.083527 -0.028774 2.183024 19 8 0 -1.674855 -1.248548 -1.126539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418633 1.401994 0.000000 4 C 2.791060 2.431810 1.410769 0.000000 5 C 2.423539 2.810635 2.437079 1.399007 0.000000 6 C 1.400534 2.428355 2.801558 2.416059 1.396138 7 H 1.089571 2.154891 3.405310 3.880221 3.408319 8 H 2.158395 1.088158 2.163863 3.420609 3.898784 9 H 3.411133 3.899466 3.424786 2.162146 1.088836 10 H 2.160020 3.411680 3.889702 3.403332 2.156955 11 S 4.692250 3.692388 2.646670 3.014368 4.215390 12 O 4.828589 4.147319 2.878848 2.399784 3.485153 13 C 4.275094 3.773800 2.482590 1.496023 2.530836 14 H 4.881984 4.216307 2.865238 2.181712 3.296036 15 H 4.841282 4.601766 3.434866 2.192076 2.689173 16 C 3.786480 2.524492 1.483696 2.477992 3.768884 17 H 4.054343 2.671709 2.170828 3.427319 4.597591 18 H 4.522961 3.311112 2.170472 2.835925 4.190493 19 O 4.403258 3.575111 3.015544 3.522967 4.405839 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413942 2.482669 0.000000 9 H 2.159071 4.307735 4.987612 0.000000 10 H 1.088453 2.483475 4.308639 2.486806 0.000000 11 S 4.911210 5.584396 4.037678 4.862201 5.908009 12 O 4.564656 5.856675 4.840283 3.801985 5.467414 13 C 3.794612 5.361509 4.641522 2.761498 4.674889 14 H 4.518257 5.962399 4.973107 3.526949 5.428044 15 H 4.064211 5.907230 5.553532 2.467191 4.754995 16 C 4.274015 4.666362 2.758503 4.636248 5.359807 17 H 4.841590 4.744896 2.446456 5.551375 5.909094 18 H 4.875489 5.440281 3.561968 4.936575 5.953838 19 O 4.768208 5.115105 3.804218 5.123685 5.665679 11 12 13 14 15 11 S 0.000000 12 O 1.683964 0.000000 13 C 2.739496 1.442479 0.000000 14 H 3.134313 2.064435 1.106581 0.000000 15 H 3.585063 2.007893 1.107261 1.804628 0.000000 16 C 1.855740 2.669074 2.787273 2.840288 3.880149 17 H 2.459517 3.654859 3.885893 3.904671 4.973568 18 H 2.453154 2.887384 2.787191 2.403628 3.875039 19 O 1.456514 2.687198 3.680852 4.330524 4.393289 16 17 18 19 16 C 0.000000 17 H 1.101988 0.000000 18 H 1.101924 1.766067 0.000000 19 O 2.650668 2.896312 3.576412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247126 0.8534661 0.7048646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3659112457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721653775205E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648714 0.000163668 0.001521084 2 6 0.000541012 -0.000456371 -0.000464890 3 6 -0.000127864 -0.000928857 -0.001540778 4 6 -0.000598960 -0.001032898 -0.002101280 5 6 0.000116830 -0.000616561 -0.000649380 6 6 0.001529599 0.000224013 0.001620756 7 1 0.000203016 0.000071881 0.000265916 8 1 0.000044516 -0.000044495 -0.000057054 9 1 -0.000010204 -0.000061124 -0.000084737 10 1 0.000186894 0.000073203 0.000301811 11 16 -0.002676932 0.000014517 0.004036455 12 8 -0.002487437 0.000297813 0.000950104 13 6 -0.000232420 -0.000455617 -0.002183201 14 1 0.000152330 0.000094970 -0.000212941 15 1 -0.000028943 -0.000139399 -0.000303888 16 6 0.000331483 -0.000915610 -0.000270628 17 1 0.000041994 -0.000093991 -0.000080430 18 1 0.000162697 -0.000148017 0.000035486 19 8 0.001203675 0.003952874 -0.000782405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036455 RMS 0.001151652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005774093 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10363 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629716 -1.129446 -0.158509 2 6 0 1.469933 -1.397183 0.570980 3 6 0 0.514083 -0.387369 0.749712 4 6 0 0.752678 0.900887 0.226410 5 6 0 1.941398 1.174774 -0.458362 6 6 0 2.869115 0.152620 -0.668392 7 1 0 3.349743 -1.926733 -0.340198 8 1 0 1.290466 -2.395571 0.964804 9 1 0 2.126715 2.171110 -0.856619 10 1 0 3.774122 0.348835 -1.240399 11 16 0 -1.999358 -0.286994 -0.072477 12 8 0 -1.549643 1.315901 -0.327129 13 6 0 -0.372142 1.886374 0.278418 14 1 0 -0.641006 2.180204 1.311058 15 1 0 -0.195957 2.797876 -0.325403 16 6 0 -0.829346 -0.665862 1.315084 17 1 0 -0.958520 -1.711521 1.638578 18 1 0 -1.074034 -0.036373 2.185838 19 8 0 -1.670955 -1.233423 -1.130248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418976 1.401898 0.000000 4 C 2.791717 2.431935 1.410806 0.000000 5 C 2.423452 2.810122 2.436588 1.398922 0.000000 6 C 1.400351 2.428094 2.801567 2.416584 1.396270 7 H 1.089549 2.155077 3.405659 3.880880 3.408334 8 H 2.158355 1.088157 2.163773 3.420684 3.898266 9 H 3.410870 3.898989 3.424426 2.162035 1.088869 10 H 2.159969 3.411592 3.889780 3.403735 2.156996 11 S 4.705895 3.698991 2.646404 3.012324 4.220809 12 O 4.845121 4.157555 2.884386 2.404023 3.496357 13 C 4.277526 3.776318 2.485441 1.496365 2.530156 14 H 4.879654 4.219179 2.870848 2.180703 3.287940 15 H 4.841088 4.601870 3.435958 2.191568 2.687085 16 C 3.788337 2.524916 1.483916 2.478449 3.769625 17 H 4.055092 2.671321 2.170720 3.427403 4.597541 18 H 4.517580 3.306257 2.169740 2.838078 4.189451 19 O 4.410313 3.575775 3.004072 3.502827 4.393169 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413611 2.482632 0.000000 9 H 2.158910 4.307529 4.987131 0.000000 10 H 1.088453 2.483681 4.308507 2.486347 0.000000 11 S 4.924470 5.601187 4.042893 4.866378 5.924642 12 O 4.582042 5.875273 4.848746 3.811476 5.487418 13 C 3.795800 5.364224 4.644399 2.759288 4.675717 14 H 4.511127 5.959836 4.978774 3.515563 5.418228 15 H 4.063211 5.907126 5.553915 2.463703 4.753582 16 C 4.275827 4.668462 2.758295 4.637133 5.362091 17 H 4.842305 4.745841 2.445370 5.551532 5.910286 18 H 4.871423 5.433610 3.556346 4.937035 5.949126 19 O 4.769346 5.129548 3.809179 5.107642 5.671379 11 12 13 14 15 11 S 0.000000 12 O 1.684151 0.000000 13 C 2.737606 1.441747 0.000000 14 H 3.137890 2.063079 1.106783 0.000000 15 H 3.582268 2.007166 1.107464 1.804880 0.000000 16 C 1.854128 2.672653 2.792421 2.852293 3.884566 17 H 2.457708 3.657693 3.890851 3.918368 4.977287 18 H 2.453369 2.893069 2.797831 2.421975 3.887199 19 O 1.456864 2.675588 3.661200 4.321298 4.367466 16 17 18 19 16 C 0.000000 17 H 1.102152 0.000000 18 H 1.101971 1.766057 0.000000 19 O 2.647655 2.898713 3.575705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331006 0.8510445 0.7031876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3479579436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727290716705E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001521146 0.000161279 0.001449837 2 6 0.000554652 -0.000360784 -0.000325344 3 6 -0.000047763 -0.000785335 -0.001345668 4 6 -0.000472377 -0.000905120 -0.001908322 5 6 0.000155880 -0.000579544 -0.000653104 6 6 0.001401713 0.000197816 0.001466971 7 1 0.000181760 0.000067644 0.000250158 8 1 0.000045800 -0.000034193 -0.000039146 9 1 -0.000006066 -0.000060818 -0.000089121 10 1 0.000164949 0.000063756 0.000273762 11 16 -0.002317337 -0.000130545 0.003299768 12 8 -0.002318510 0.000270051 0.001271996 13 6 -0.000164868 -0.000404009 -0.001962767 14 1 0.000156165 0.000091535 -0.000205033 15 1 -0.000034531 -0.000139299 -0.000280919 16 6 0.000332280 -0.000739570 -0.000297159 17 1 0.000039803 -0.000073240 -0.000060035 18 1 0.000138807 -0.000109763 0.000016433 19 8 0.000668499 0.003470140 -0.000862309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470140 RMS 0.001016049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006834683 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36919 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638789 -1.128408 -0.149844 2 6 0 1.473243 -1.399230 0.569506 3 6 0 0.513907 -0.391726 0.741935 4 6 0 0.749994 0.895636 0.215251 5 6 0 1.942291 1.171591 -0.462340 6 6 0 2.877458 0.153569 -0.659850 7 1 0 3.363848 -1.923023 -0.322889 8 1 0 1.293805 -2.397859 0.962726 9 1 0 2.126276 2.167152 -0.863235 10 1 0 3.787540 0.353110 -1.222576 11 16 0 -2.004397 -0.287282 -0.065459 12 8 0 -1.560124 1.316984 -0.320784 13 6 0 -0.372741 1.884015 0.266915 14 1 0 -0.629991 2.187912 1.299833 15 1 0 -0.197572 2.789705 -0.346230 16 6 0 -0.827302 -0.670090 1.313092 17 1 0 -0.955608 -1.716564 1.634695 18 1 0 -1.064984 -0.042822 2.187502 19 8 0 -1.668821 -1.218702 -1.134615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419316 1.401828 0.000000 4 C 2.792417 2.432077 1.410828 0.000000 5 C 2.423377 2.809596 2.436087 1.398876 0.000000 6 C 1.400191 2.427822 2.801558 2.417141 1.396395 7 H 1.089528 2.155253 3.406007 3.881581 3.408359 8 H 2.158309 1.088155 2.163691 3.420754 3.897733 9 H 3.410617 3.898497 3.424056 2.161952 1.088902 10 H 2.159926 3.411483 3.889827 3.404169 2.157038 11 S 4.719511 3.705885 2.646629 3.010774 4.226366 12 O 4.862101 4.167942 2.889751 2.408632 3.508288 13 C 4.279918 3.778746 2.488130 1.496695 2.529572 14 H 4.876931 4.221914 2.876506 2.179599 3.279451 15 H 4.840982 4.601887 3.436831 2.191035 2.685291 16 C 3.789990 2.525287 1.484099 2.478834 3.770225 17 H 4.055884 2.671076 2.170643 3.427461 4.597480 18 H 4.512162 3.301568 2.168938 2.839827 4.188098 19 O 4.419664 3.578992 2.994934 3.484714 4.382418 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413282 2.482610 0.000000 9 H 2.158740 4.307330 4.986629 0.000000 10 H 1.088451 2.483895 4.308374 2.485895 0.000000 11 S 4.937627 5.617826 4.048435 4.870642 5.941006 12 O 4.600069 5.894332 4.857196 3.821856 5.508156 13 C 3.796991 5.366891 4.647147 2.757262 4.676558 14 H 4.503456 5.956825 4.984368 3.503756 5.407738 15 H 4.062435 5.907120 5.554132 2.460718 4.752482 16 C 4.277402 4.670334 2.758086 4.637884 5.364076 17 H 4.843009 4.746837 2.444496 5.551659 5.911430 18 H 4.867117 5.426948 3.551078 4.937116 5.944104 19 O 4.772545 5.146137 3.816595 5.093173 5.678926 11 12 13 14 15 11 S 0.000000 12 O 1.684113 0.000000 13 C 2.736294 1.441108 0.000000 14 H 3.143183 2.061568 1.107001 0.000000 15 H 3.579287 2.006515 1.107657 1.805177 0.000000 16 C 1.852700 2.674890 2.797243 2.864835 3.888455 17 H 2.456283 3.659474 3.895476 3.932314 4.980476 18 H 2.453180 2.895813 2.807233 2.439948 3.898128 19 O 1.457137 2.665303 3.642934 4.314015 4.342056 16 17 18 19 16 C 0.000000 17 H 1.102270 0.000000 18 H 1.102066 1.766062 0.000000 19 O 2.645827 2.902691 3.575440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413257 0.8483785 0.7013555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3138027344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732344597187E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396311 0.000163511 0.001381729 2 6 0.000560519 -0.000272601 -0.000192989 3 6 0.000006306 -0.000664911 -0.001187063 4 6 -0.000371999 -0.000791985 -0.001730694 5 6 0.000182947 -0.000537575 -0.000641764 6 6 0.001264943 0.000173959 0.001309859 7 1 0.000162261 0.000064965 0.000235944 8 1 0.000047480 -0.000024307 -0.000020484 9 1 -0.000001967 -0.000058987 -0.000089277 10 1 0.000143647 0.000054971 0.000244035 11 16 -0.002004490 -0.000213847 0.002677803 12 8 -0.002118300 0.000260360 0.001508457 13 6 -0.000105481 -0.000346162 -0.001764853 14 1 0.000157499 0.000087969 -0.000199863 15 1 -0.000038640 -0.000138620 -0.000257971 16 6 0.000320295 -0.000627956 -0.000334713 17 1 0.000038023 -0.000060334 -0.000050354 18 1 0.000117706 -0.000086230 0.000002467 19 8 0.000242939 0.003017780 -0.000890268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017780 RMS 0.000900825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008184400 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63477 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648029 -1.127231 -0.140684 2 6 0 1.476953 -1.400945 0.568721 3 6 0 0.514002 -0.395809 0.734306 4 6 0 0.747640 0.890527 0.204026 5 6 0 1.943405 1.168353 -0.466642 6 6 0 2.885803 0.154466 -0.651433 7 1 0 3.378070 -1.919149 -0.304790 8 1 0 1.297681 -2.399631 0.961869 9 1 0 2.126055 2.162996 -0.870501 10 1 0 3.800706 0.357155 -1.205134 11 16 0 -2.009250 -0.287756 -0.059132 12 8 0 -1.570753 1.318128 -0.312773 13 6 0 -0.372986 1.881776 0.255423 14 1 0 -0.617776 2.196387 1.288406 15 1 0 -0.199432 2.781108 -0.367784 16 6 0 -0.825153 -0.674182 1.310638 17 1 0 -0.952524 -1.721290 1.630849 18 1 0 -1.056451 -0.048676 2.188183 19 8 0 -1.668378 -1.204544 -1.139485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396279 0.000000 3 C 2.419640 1.401782 0.000000 4 C 2.793144 2.432231 1.410831 0.000000 5 C 2.423314 2.809065 2.435584 1.398870 0.000000 6 C 1.400053 2.427537 2.801520 2.417713 1.396506 7 H 1.089507 2.155412 3.406343 3.882311 3.408391 8 H 2.158255 1.088153 2.163618 3.420820 3.897193 9 H 3.410379 3.897996 3.423683 2.161901 1.088934 10 H 2.159889 3.411349 3.889834 3.404619 2.157077 11 S 4.733034 3.713085 2.647267 3.009658 4.231997 12 O 4.879295 4.178386 2.894851 2.413477 3.520713 13 C 4.282238 3.781097 2.490677 1.497003 2.529035 14 H 4.873830 4.224528 2.882261 2.178419 3.270580 15 H 4.840942 4.601834 3.437498 2.190481 2.683748 16 C 3.791382 2.525533 1.484245 2.479230 3.770752 17 H 4.056503 2.670786 2.170573 3.427531 4.597381 18 H 4.506670 3.296881 2.168082 2.841430 4.186692 19 O 4.431134 3.584641 2.987964 3.468643 4.373595 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412959 2.482601 0.000000 9 H 2.158564 4.307143 4.986116 0.000000 10 H 1.088446 2.484109 4.308237 2.485457 0.000000 11 S 4.950548 5.634271 4.054411 4.874962 5.956913 12 O 4.618408 5.913618 4.865631 3.832918 5.529227 13 C 3.798117 5.369478 4.649800 2.755358 4.677329 14 H 4.495273 5.953377 4.989888 3.491505 5.396620 15 H 4.061820 5.907191 5.554222 2.458186 4.751611 16 C 4.278735 4.671898 2.757760 4.638596 5.365755 17 H 4.843555 4.747620 2.443584 5.551764 5.912354 18 H 4.862721 5.420199 3.545811 4.937144 5.938962 19 O 4.777621 5.164689 3.826412 5.080393 5.688066 11 12 13 14 15 11 S 0.000000 12 O 1.683887 0.000000 13 C 2.735539 1.440553 0.000000 14 H 3.150083 2.059922 1.107229 0.000000 15 H 3.576120 2.005956 1.107839 1.805513 0.000000 16 C 1.851400 2.675945 2.801937 2.878135 3.891999 17 H 2.455143 3.660319 3.899968 3.946836 4.983299 18 H 2.452633 2.896108 2.815907 2.458118 3.908341 19 O 1.457345 2.656474 3.626180 4.308683 4.317261 16 17 18 19 16 C 0.000000 17 H 1.102359 0.000000 18 H 1.102198 1.766086 0.000000 19 O 2.644884 2.907615 3.575452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493125 0.8455237 0.6993918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2647869031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736895286280E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278565 0.000168666 0.001312449 2 6 0.000560793 -0.000194929 -0.000075209 3 6 0.000044247 -0.000566254 -0.001050272 4 6 -0.000293132 -0.000694524 -0.001562929 5 6 0.000196928 -0.000495590 -0.000620952 6 6 0.001129006 0.000153724 0.001156337 7 1 0.000144580 0.000063367 0.000222215 8 1 0.000049099 -0.000015426 -0.000003370 9 1 0.000001042 -0.000056430 -0.000087181 10 1 0.000124011 0.000047357 0.000214301 11 16 -0.001741056 -0.000244484 0.002160114 12 8 -0.001902097 0.000257497 0.001661325 13 6 -0.000058493 -0.000292038 -0.001587926 14 1 0.000155672 0.000083477 -0.000196523 15 1 -0.000041723 -0.000137781 -0.000235081 16 6 0.000300606 -0.000560177 -0.000372185 17 1 0.000036071 -0.000052876 -0.000047690 18 1 0.000099287 -0.000072997 -0.000007129 19 8 -0.000083407 0.002609418 -0.000880293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609418 RMS 0.000802954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009794628 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90036 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.657387 -1.125885 -0.131079 2 6 0 1.481061 -1.402312 0.568668 3 6 0 0.514328 -0.399646 0.726846 4 6 0 0.745584 0.885555 0.192829 5 6 0 1.944683 1.165082 -0.471218 6 6 0 2.894041 0.155323 -0.643256 7 1 0 3.392362 -1.915060 -0.285980 8 1 0 1.302145 -2.400859 0.962331 9 1 0 2.125996 2.158689 -0.878300 10 1 0 3.813445 0.360967 -1.188334 11 16 0 -2.013930 -0.288324 -0.053474 12 8 0 -1.581339 1.319352 -0.303296 13 6 0 -0.372891 1.879669 0.243979 14 1 0 -0.604539 2.205572 1.276740 15 1 0 -0.201496 2.772125 -0.389923 16 6 0 -0.822950 -0.678308 1.307677 17 1 0 -0.949299 -1.725995 1.626637 18 1 0 -1.048477 -0.054409 2.188063 19 8 0 -1.669495 -1.191025 -1.144716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419950 1.401760 0.000000 4 C 2.793886 2.432389 1.410813 0.000000 5 C 2.423257 2.808527 2.435086 1.398904 0.000000 6 C 1.399937 2.427241 2.801465 2.418294 1.396601 7 H 1.089486 2.155552 3.406667 3.883057 3.408426 8 H 2.158190 1.088153 2.163553 3.420878 3.896646 9 H 3.410153 3.897485 3.423309 2.161880 1.088965 10 H 2.159858 3.411191 3.889810 3.405081 2.157111 11 S 4.746445 3.720618 2.648279 3.008916 4.237631 12 O 4.896493 4.188803 2.899649 2.418448 3.533387 13 C 4.284461 3.783380 2.493110 1.497286 2.528495 14 H 4.870392 4.227046 2.888149 2.177187 3.261366 15 H 4.840939 4.601719 3.437980 2.189911 2.682401 16 C 3.792504 2.525625 1.484361 2.479687 3.771252 17 H 4.056832 2.670341 2.170491 3.427627 4.597223 18 H 4.501101 3.292089 2.167188 2.843087 4.185444 19 O 4.444504 3.592539 2.982971 3.454536 4.366592 6 7 8 9 10 6 C 0.000000 7 H 2.159272 0.000000 8 H 3.412639 2.482597 0.000000 9 H 2.158383 4.306966 4.985592 0.000000 10 H 1.088441 2.484321 4.308094 2.485037 0.000000 11 S 4.963149 5.650516 4.060914 4.879263 5.972252 12 O 4.636762 5.932910 4.874039 3.844405 5.550269 13 C 3.799132 5.371960 4.652386 2.753507 4.677968 14 H 4.486644 5.949531 4.995348 3.478825 5.384955 15 H 4.061303 5.907311 5.554214 2.456020 4.750883 16 C 4.279848 4.673131 2.757258 4.639324 5.367152 17 H 4.843866 4.748039 2.442488 5.551840 5.912970 18 H 4.858375 5.413314 3.540293 4.937374 5.933876 19 O 4.784348 5.184984 3.838489 5.069253 5.698528 11 12 13 14 15 11 S 0.000000 12 O 1.683498 0.000000 13 C 2.735266 1.440073 0.000000 14 H 3.158380 2.058163 1.107461 0.000000 15 H 3.572739 2.005498 1.108010 1.805877 0.000000 16 C 1.850204 2.676011 2.806644 2.892304 3.895323 17 H 2.454203 3.660363 3.904460 3.962134 4.985861 18 H 2.451795 2.894482 2.824276 2.476913 3.918250 19 O 1.457503 2.649104 3.610930 4.305165 4.293168 16 17 18 19 16 C 0.000000 17 H 1.102428 0.000000 18 H 1.102358 1.766136 0.000000 19 O 2.644570 2.912950 3.575608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570208 0.8425271 0.6973230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2026143632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741008183481E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169047 0.000175427 0.001240298 2 6 0.000556050 -0.000129317 0.000024303 3 6 0.000071303 -0.000487268 -0.000928350 4 6 -0.000232121 -0.000612463 -0.001403757 5 6 0.000198950 -0.000455723 -0.000594071 6 6 0.000999172 0.000137725 0.001011473 7 1 0.000128626 0.000062498 0.000208473 8 1 0.000050369 -0.000007795 0.000011100 9 1 0.000002659 -0.000053607 -0.000083863 10 1 0.000106443 0.000041077 0.000185860 11 16 -0.001521591 -0.000237518 0.001737533 12 8 -0.001680592 0.000254928 0.001737474 13 6 -0.000024639 -0.000246079 -0.001429810 14 1 0.000150721 0.000077815 -0.000194016 15 1 -0.000043955 -0.000136729 -0.000212397 16 6 0.000276650 -0.000520156 -0.000402708 17 1 0.000033725 -0.000048894 -0.000048930 18 1 0.000083454 -0.000066390 -0.000013231 19 8 -0.000324270 0.002252467 -0.000845382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252467 RMS 0.000719253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011626483 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16599 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.666824 -1.124344 -0.121088 2 6 0 1.485559 -1.403334 0.569349 3 6 0 0.514854 -0.403282 0.719587 4 6 0 0.743787 0.880698 0.181749 5 6 0 1.946058 1.161791 -0.476023 6 6 0 2.902097 0.156160 -0.635397 7 1 0 3.406689 -1.910710 -0.266566 8 1 0 1.307223 -2.401550 0.964117 9 1 0 2.126009 2.154262 -0.886547 10 1 0 3.825639 0.364575 -1.172355 11 16 0 -2.018460 -0.288905 -0.048429 12 8 0 -1.591711 1.320651 -0.292601 13 6 0 -0.372493 1.877677 0.232605 14 1 0 -0.590500 2.215363 1.264800 15 1 0 -0.203730 2.762779 -0.412497 16 6 0 -0.820734 -0.682599 1.304209 17 1 0 -0.945982 -1.730902 1.621778 18 1 0 -1.041068 -0.060384 2.187321 19 8 0 -1.672016 -1.178147 -1.150193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420256 1.401764 0.000000 4 C 2.794633 2.432542 1.410774 0.000000 5 C 2.423200 2.807976 2.434601 1.398975 0.000000 6 C 1.399842 2.426935 2.801407 2.418881 1.396676 7 H 1.089466 2.155673 3.406985 3.883812 3.408458 8 H 2.158111 1.088155 2.163497 3.420922 3.896090 9 H 3.409936 3.896961 3.422940 2.161888 1.088995 10 H 2.159836 3.411013 3.889774 3.405553 2.157141 11 S 4.759740 3.728505 2.649644 3.008482 4.243201 12 O 4.913506 4.199124 2.904151 2.423452 3.546081 13 C 4.286570 3.785603 2.495459 1.497543 2.527909 14 H 4.866671 4.229496 2.894195 2.175925 3.251861 15 H 4.840943 4.601545 3.438302 2.189326 2.681191 16 C 3.793373 2.525563 1.484452 2.480229 3.771755 17 H 4.056830 2.669700 2.170384 3.427748 4.596993 18 H 4.495468 3.287125 2.166269 2.844936 4.184500 19 O 4.459538 3.602473 2.979747 3.442239 4.361223 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412323 2.482592 0.000000 9 H 2.158194 4.306800 4.985057 0.000000 10 H 1.088435 2.484532 4.307944 2.484635 0.000000 11 S 4.975389 5.666576 4.068008 4.883454 5.986964 12 O 4.654875 5.952007 4.882411 3.856050 5.570972 13 C 3.799998 5.374316 4.654927 2.751638 4.678429 14 H 4.477644 5.945341 5.000765 3.465753 5.372841 15 H 4.060826 5.907447 5.554128 2.454119 4.750219 16 C 4.280778 4.674046 2.756566 4.640095 5.368307 17 H 4.843920 4.748044 2.441151 5.551876 5.913254 18 H 4.854192 5.406276 3.534368 4.937985 5.928984 19 O 4.792483 5.206793 3.852646 5.059589 5.710051 11 12 13 14 15 11 S 0.000000 12 O 1.682975 0.000000 13 C 2.735373 1.439657 0.000000 14 H 3.167806 2.056315 1.107694 0.000000 15 H 3.569112 2.005143 1.108171 1.806261 0.000000 16 C 1.849100 2.675297 2.811453 2.907360 3.898512 17 H 2.453397 3.659753 3.909033 3.978292 4.988225 18 H 2.450734 2.891450 2.832665 2.496614 3.928160 19 O 1.457621 2.643086 3.597075 4.303228 4.269772 16 17 18 19 16 C 0.000000 17 H 1.102487 0.000000 18 H 1.102536 1.766214 0.000000 19 O 2.644681 2.918302 3.575820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644398 0.8394283 0.6951767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1292654017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744735231174E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067321 0.000182660 0.001165012 2 6 0.000545995 -0.000075812 0.000104398 3 6 0.000090445 -0.000425011 -0.000818119 4 6 -0.000185534 -0.000543999 -0.001253641 5 6 0.000191493 -0.000418613 -0.000563062 6 6 0.000878184 0.000125620 0.000878466 7 1 0.000114201 0.000062050 0.000194568 8 1 0.000051076 -0.000001440 0.000022538 9 1 0.000003041 -0.000050735 -0.000079827 10 1 0.000090969 0.000036041 0.000159594 11 16 -0.001337852 -0.000208178 0.001399247 12 8 -0.001462030 0.000249179 0.001747752 13 6 -0.000002662 -0.000209350 -0.001288167 14 1 0.000143089 0.000071069 -0.000191516 15 1 -0.000045436 -0.000135262 -0.000190170 16 6 0.000250963 -0.000496105 -0.000422795 17 1 0.000031026 -0.000046839 -0.000051809 18 1 0.000070056 -0.000063683 -0.000016725 19 8 -0.000494347 0.001948407 -0.000795743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948407 RMS 0.000646695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013632979 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43163 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676311 -1.122587 -0.110774 2 6 0 1.490427 -1.404031 0.570736 3 6 0 0.515555 -0.406770 0.712557 4 6 0 0.742208 0.875926 0.170857 5 6 0 1.947464 1.158485 -0.481020 6 6 0 2.909918 0.157001 -0.627903 7 1 0 3.421026 -1.906060 -0.246656 8 1 0 1.312912 -2.401739 0.967166 9 1 0 2.125996 2.149734 -0.895178 10 1 0 3.837223 0.368023 -1.157292 11 16 0 -2.022863 -0.289439 -0.043920 12 8 0 -1.601735 1.322005 -0.280955 13 6 0 -0.371841 1.875768 0.221309 14 1 0 -0.575881 2.225639 1.252548 15 1 0 -0.206112 2.753082 -0.435372 16 6 0 -0.818536 -0.687143 1.300264 17 1 0 -0.942621 -1.736167 1.616102 18 1 0 -1.034199 -0.066862 2.186124 19 8 0 -1.675771 -1.165850 -1.155832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420565 1.401791 0.000000 4 C 2.795376 2.432681 1.410715 0.000000 5 C 2.423136 2.807411 2.434134 1.399081 0.000000 6 C 1.399764 2.426625 2.801365 2.419471 1.396733 7 H 1.089447 2.155777 3.407304 3.884563 3.408481 8 H 2.158018 1.088159 2.163448 3.420950 3.895522 9 H 3.409725 3.896421 3.422578 2.161918 1.089026 10 H 2.159823 3.410823 3.889745 3.406034 2.157165 11 S 4.772928 3.736753 2.651337 3.008291 4.248651 12 O 4.930179 4.209289 2.908374 2.428412 3.558592 13 C 4.288548 3.787773 2.497754 1.497776 2.527240 14 H 4.862717 4.231903 2.900414 2.174658 3.242121 15 H 4.840923 4.601314 3.438489 2.188730 2.680059 16 C 3.794021 2.525361 1.484523 2.480860 3.772277 17 H 4.056507 2.668863 2.170246 3.427887 4.596686 18 H 4.489786 3.281956 2.165335 2.847063 4.183951 19 O 4.476007 3.614219 2.978085 3.431556 4.357263 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412011 2.482580 0.000000 9 H 2.157998 4.306640 4.984510 0.000000 10 H 1.088429 2.484740 4.307790 2.484249 0.000000 11 S 4.987251 5.682472 4.075721 4.887457 6.001038 12 O 4.672539 5.970737 4.890730 3.867607 5.591092 13 C 3.800693 5.376528 4.657441 2.749690 4.678681 14 H 4.468351 5.940860 5.006157 3.452337 5.360369 15 H 4.060339 5.907567 5.553983 2.452383 4.749551 16 C 4.281563 4.674677 2.755697 4.640917 5.369270 17 H 4.843728 4.747646 2.439577 5.551861 5.913226 18 H 4.850250 5.399082 3.527951 4.939085 5.924383 19 O 4.801790 5.229900 3.868691 5.051185 5.722401 11 12 13 14 15 11 S 0.000000 12 O 1.682345 0.000000 13 C 2.735752 1.439292 0.000000 14 H 3.178082 2.054401 1.107924 0.000000 15 H 3.565214 2.004892 1.108322 1.806655 0.000000 16 C 1.848081 2.674010 2.816415 2.923262 3.901622 17 H 2.452675 3.658643 3.913733 3.995319 4.990426 18 H 2.449508 2.887477 2.841307 2.517376 3.938281 19 O 1.457710 2.638240 3.584437 4.302587 4.246998 16 17 18 19 16 C 0.000000 17 H 1.102542 0.000000 18 H 1.102726 1.766320 0.000000 19 O 2.645075 2.923421 3.576039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715804 0.8362602 0.6929792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0468164197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748116846851E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972263 0.000189179 0.001087086 2 6 0.000530390 -0.000033454 0.000165513 3 6 0.000103491 -0.000375894 -0.000718097 4 6 -0.000150182 -0.000486605 -0.001113339 5 6 0.000177753 -0.000384210 -0.000529064 6 6 0.000767273 0.000116629 0.000758902 7 1 0.000101046 0.000061751 0.000180508 8 1 0.000051064 0.000003721 0.000030970 9 1 0.000002559 -0.000047912 -0.000075304 10 1 0.000077446 0.000032029 0.000135991 11 16 -0.001181760 -0.000168963 0.001132777 12 8 -0.001252856 0.000239050 0.001705333 13 6 0.000009562 -0.000181039 -0.001160804 14 1 0.000133423 0.000063509 -0.000188497 15 1 -0.000046268 -0.000133216 -0.000168676 16 6 0.000225324 -0.000479822 -0.000431516 17 1 0.000028139 -0.000045582 -0.000054886 18 1 0.000058857 -0.000063000 -0.000018415 19 8 -0.000607523 0.001693830 -0.000738481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705333 RMS 0.000582702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015777900 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69730 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685823 -1.120601 -0.100194 2 6 0 1.495639 -1.404429 0.572780 3 6 0 0.516409 -0.410156 0.705777 4 6 0 0.740806 0.871209 0.160205 5 6 0 1.948851 1.155165 -0.486170 6 6 0 2.917478 0.157868 -0.620790 7 1 0 3.435349 -1.901079 -0.226356 8 1 0 1.319191 -2.401468 0.971378 9 1 0 2.125880 2.145118 -0.904138 10 1 0 3.848175 0.371360 -1.143179 11 16 0 -2.027158 -0.289888 -0.039857 12 8 0 -1.611308 1.323386 -0.268608 13 6 0 -0.370988 1.873902 0.210089 14 1 0 -0.560889 2.236282 1.239951 15 1 0 -0.208627 2.743040 -0.458441 16 6 0 -0.816373 -0.692001 1.295891 17 1 0 -0.939255 -1.741884 1.609528 18 1 0 -1.027826 -0.074014 2.184610 19 8 0 -1.680603 -1.154039 -1.161576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420884 1.401842 0.000000 4 C 2.796105 2.432801 1.410637 0.000000 5 C 2.423060 2.806831 2.433692 1.399215 0.000000 6 C 1.399702 2.426315 2.801349 2.420063 1.396769 7 H 1.089428 2.155865 3.407629 3.885302 3.408491 8 H 2.157909 1.088164 2.163407 3.420957 3.894941 9 H 3.409514 3.895867 3.422228 2.161967 1.089056 10 H 2.159821 3.410625 3.889738 3.406523 2.157184 11 S 4.786013 3.745348 2.653332 3.008288 4.253942 12 O 4.946390 4.219245 2.912348 2.433267 3.570765 13 C 4.290386 3.789894 2.500019 1.497988 2.526462 14 H 4.858580 4.234289 2.906810 2.173405 3.232198 15 H 4.840858 4.601026 3.438564 2.188127 2.678960 16 C 3.794487 2.525043 1.484581 2.481575 3.772827 17 H 4.055901 2.667852 2.170075 3.428031 4.596303 18 H 4.484068 3.276565 2.164394 2.849513 4.183845 19 O 4.493698 3.627561 2.977789 3.422273 4.354484 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411703 2.482555 0.000000 9 H 2.157795 4.306485 4.983950 0.000000 10 H 1.088424 2.484948 4.307631 2.483880 0.000000 11 S 4.998739 5.698220 4.084045 4.891213 6.014492 12 O 4.689602 5.988966 4.898972 3.878881 5.610453 13 C 3.801202 5.378584 4.659942 2.747619 4.678707 14 H 4.458834 5.936138 5.011543 3.438627 5.347625 15 H 4.059803 5.907645 5.553790 2.450731 4.748829 16 C 4.282240 4.675066 2.754673 4.641791 5.370084 17 H 4.843321 4.746891 2.437799 5.551788 5.912925 18 H 4.846593 5.391740 3.521004 4.940726 5.920129 19 O 4.812057 5.254110 3.886430 5.043811 5.735378 11 12 13 14 15 11 S 0.000000 12 O 1.681639 0.000000 13 C 2.736304 1.438963 0.000000 14 H 3.188948 2.052440 1.108151 0.000000 15 H 3.561028 2.004737 1.108465 1.807049 0.000000 16 C 1.847138 2.672333 2.821558 2.939939 3.904682 17 H 2.451999 3.657175 3.918579 4.013173 4.992480 18 H 2.448166 2.882960 2.850359 2.539267 3.948746 19 O 1.457776 2.634355 3.572811 4.302949 4.224729 16 17 18 19 16 C 0.000000 17 H 1.102598 0.000000 18 H 1.102924 1.766453 0.000000 19 O 2.645660 2.928169 3.576245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784672 0.8330494 0.6907538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9572549970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751184457984E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882744 0.000193984 0.001007251 2 6 0.000509185 -0.000000765 0.000209080 3 6 0.000111712 -0.000336458 -0.000627514 4 6 -0.000123206 -0.000437575 -0.000983453 5 6 0.000160762 -0.000352150 -0.000492720 6 6 0.000666843 0.000109732 0.000653176 7 1 0.000088914 0.000061363 0.000166366 8 1 0.000050246 0.000007818 0.000036641 9 1 0.000001621 -0.000045163 -0.000070398 10 1 0.000065675 0.000028785 0.000115226 11 16 -0.001046610 -0.000128662 0.000924961 12 8 -0.001057844 0.000224854 0.001624015 13 6 0.000014349 -0.000159459 -0.001045843 14 1 0.000122414 0.000055465 -0.000184747 15 1 -0.000046565 -0.000130551 -0.000148150 16 6 0.000200824 -0.000465907 -0.000429624 17 1 0.000025243 -0.000044368 -0.000057357 18 1 0.000049564 -0.000063119 -0.000018958 19 8 -0.000675872 0.001482176 -0.000677953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624015 RMS 0.000525284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018051033 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96299 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695337 -1.118381 -0.089405 2 6 0 1.501161 -1.404558 0.575421 3 6 0 0.517398 -0.413480 0.699257 4 6 0 0.739551 0.866521 0.149822 5 6 0 1.950180 1.151836 -0.491439 6 6 0 2.924765 0.158779 -0.614051 7 1 0 3.449637 -1.895751 -0.205765 8 1 0 1.326015 -2.400787 0.976631 9 1 0 2.125608 2.140426 -0.913371 10 1 0 3.858503 0.374628 -1.129994 11 16 0 -2.031364 -0.290233 -0.036152 12 8 0 -1.620367 1.324763 -0.255783 13 6 0 -0.369983 1.872042 0.198928 14 1 0 -0.545697 2.247192 1.226972 15 1 0 -0.211268 2.732652 -0.481629 16 6 0 -0.814253 -0.697201 1.291142 17 1 0 -0.935910 -1.748103 1.602038 18 1 0 -1.021898 -0.081936 2.182892 19 8 0 -1.686365 -1.142605 -1.167389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421217 1.401913 0.000000 4 C 2.796813 2.432896 1.410543 0.000000 5 C 2.422968 2.806236 2.433277 1.399373 0.000000 6 C 1.399653 2.426008 2.801370 2.420653 1.396786 7 H 1.089409 2.155941 3.407964 3.886020 3.408485 8 H 2.157786 1.088172 2.163374 3.420943 3.894347 9 H 3.409301 3.895298 3.421891 2.162029 1.089087 10 H 2.159828 3.410426 3.889763 3.407016 2.157198 11 S 4.798997 3.754262 2.655599 3.008427 4.259055 12 O 4.962050 4.228952 2.916098 2.437973 3.582492 13 C 4.292080 3.791969 2.502275 1.498181 2.525561 14 H 4.854300 4.236676 2.913388 2.172180 3.222134 15 H 4.840728 4.600682 3.438544 2.187517 2.677860 16 C 3.794802 2.524629 1.484628 2.482366 3.773410 17 H 4.055057 2.666699 2.169870 3.428171 4.595847 18 H 4.478325 3.270951 2.163453 2.852305 4.184196 19 O 4.512422 3.642297 2.978684 3.414191 4.352681 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411399 2.482517 0.000000 9 H 2.157584 4.306331 4.983379 0.000000 10 H 1.088419 2.485155 4.307470 2.483524 0.000000 11 S 5.009870 5.713828 4.092941 4.894694 6.027360 12 O 4.705964 6.006593 4.907111 3.889737 5.628945 13 C 3.801521 5.380477 4.662434 2.745398 4.678501 14 H 4.449151 5.931223 5.016939 3.424666 5.334676 15 H 4.059194 5.907659 5.553553 2.449106 4.748020 16 C 4.282839 4.675255 2.753519 4.642713 5.370788 17 H 4.842733 4.745837 2.435864 5.551651 5.912393 18 H 4.843241 5.384258 3.513521 4.942927 5.916248 19 O 4.823101 5.279248 3.905672 5.037257 5.748823 11 12 13 14 15 11 S 0.000000 12 O 1.680883 0.000000 13 C 2.736948 1.438658 0.000000 14 H 3.200190 2.050452 1.108372 0.000000 15 H 3.556547 2.004673 1.108601 1.807438 0.000000 16 C 1.846265 2.670419 2.826892 2.957311 3.907710 17 H 2.451341 3.655474 3.923575 4.031789 4.994391 18 H 2.446747 2.878212 2.859919 2.562301 3.959633 19 O 1.457827 2.631215 3.561991 4.304046 4.202831 16 17 18 19 16 C 0.000000 17 H 1.102657 0.000000 18 H 1.103126 1.766607 0.000000 19 O 2.646382 2.932496 3.576439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851306 0.8298170 0.6885192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8623552085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753963026926E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797757 0.000196196 0.000926384 2 6 0.000482809 0.000023789 0.000236972 3 6 0.000115969 -0.000303601 -0.000545910 4 6 -0.000102378 -0.000394598 -0.000864177 5 6 0.000143140 -0.000322046 -0.000454524 6 6 0.000576737 0.000104154 0.000560858 7 1 0.000077613 0.000060691 0.000152235 8 1 0.000048605 0.000010989 0.000039900 9 1 0.000000580 -0.000042472 -0.000065158 10 1 0.000055461 0.000026079 0.000097265 11 16 -0.000927333 -0.000092555 0.000763167 12 8 -0.000880091 0.000207718 0.001516795 13 6 0.000013818 -0.000142703 -0.000941770 14 1 0.000110700 0.000047254 -0.000180312 15 1 -0.000046458 -0.000127354 -0.000128751 16 6 0.000178023 -0.000451026 -0.000418751 17 1 0.000022471 -0.000042748 -0.000058848 18 1 0.000041871 -0.000063282 -0.000018855 19 8 -0.000709295 0.001305515 -0.000616520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516795 RMS 0.000473014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020481375 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22869 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.704831 -1.115929 -0.078455 2 6 0 1.506951 -1.404445 0.578591 3 6 0 0.518504 -0.416770 0.692998 4 6 0 0.738413 0.861844 0.139726 5 6 0 1.951435 1.148501 -0.496789 6 6 0 2.931783 0.159748 -0.607663 7 1 0 3.463859 -1.890075 -0.184974 8 1 0 1.333322 -2.399740 0.982792 9 1 0 2.125155 2.135668 -0.922818 10 1 0 3.868241 0.377864 -1.117681 11 16 0 -2.035493 -0.290470 -0.032725 12 8 0 -1.628878 1.326111 -0.242654 13 6 0 -0.368868 1.870158 0.187802 14 1 0 -0.530438 2.258297 1.213575 15 1 0 -0.214038 2.721908 -0.504902 16 6 0 -0.812179 -0.702753 1.286070 17 1 0 -0.932600 -1.754838 1.593656 18 1 0 -1.016362 -0.090671 2.181056 19 8 0 -1.692928 -1.131446 -1.173243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797496 2.432965 1.410434 0.000000 5 C 2.422860 2.805627 2.432890 1.399551 0.000000 6 C 1.399614 2.425705 2.801430 2.421239 1.396785 7 H 1.089391 2.156005 3.408310 3.886713 3.408460 8 H 2.157650 1.088180 2.163349 3.420907 3.893743 9 H 3.409084 3.894716 3.421569 2.162101 1.089119 10 H 2.159845 3.410229 3.889825 3.407511 2.157205 11 S 4.811875 3.763450 2.658106 3.008675 4.263987 12 O 4.977102 4.238372 2.919645 2.442504 3.593712 13 C 4.293627 3.794001 2.504535 1.498360 2.524531 14 H 4.849918 4.239085 2.920148 2.170995 3.211960 15 H 4.840521 4.600277 3.438442 2.186904 2.676742 16 C 3.794997 2.524136 1.484668 2.483225 3.774028 17 H 4.054018 2.665434 2.169635 3.428297 4.595323 18 H 4.472563 3.265119 2.162515 2.855442 4.184999 19 O 4.532006 3.658234 2.980612 3.407127 4.351681 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411100 2.482463 0.000000 9 H 2.157367 4.306175 4.982798 0.000000 10 H 1.088415 2.485360 4.307306 2.483182 0.000000 11 S 5.020666 5.729292 4.102342 4.897898 6.039692 12 O 4.721574 6.023549 4.915110 3.900099 5.646517 13 C 3.801653 5.382203 4.664921 2.743014 4.678068 14 H 4.439346 5.926157 5.022367 3.410482 5.321575 15 H 4.058499 5.907594 5.553272 2.447479 4.747108 16 C 4.283385 4.675276 2.752257 4.643679 5.371414 17 H 4.841994 4.744541 2.433815 5.551446 5.911670 18 H 4.840197 5.376647 3.505517 4.945680 5.912744 19 O 4.834771 5.305152 3.926225 5.031353 5.762612 11 12 13 14 15 11 S 0.000000 12 O 1.680101 0.000000 13 C 2.737624 1.438368 0.000000 14 H 3.211645 2.048449 1.108588 0.000000 15 H 3.551770 2.004693 1.108733 1.807819 0.000000 16 C 1.845453 2.668386 2.832418 2.975307 3.910711 17 H 2.450686 3.653640 3.928717 4.051105 4.996152 18 H 2.445276 2.873468 2.870046 2.586463 3.970981 19 O 1.457866 2.628628 3.551789 4.305652 4.181164 16 17 18 19 16 C 0.000000 17 H 1.102721 0.000000 18 H 1.103329 1.766779 0.000000 19 O 2.647210 2.936400 3.576629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916023 0.8265801 0.6862897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7636277651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756473123399E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716811 0.000195477 0.000845189 2 6 0.000451622 0.000041711 0.000251342 3 6 0.000117015 -0.000275242 -0.000472853 4 6 -0.000085812 -0.000355682 -0.000755553 5 6 0.000126430 -0.000293437 -0.000414816 6 6 0.000496591 0.000098995 0.000481103 7 1 0.000067017 0.000059597 0.000138222 8 1 0.000046186 0.000013355 0.000041119 9 1 -0.000000311 -0.000039803 -0.000059630 10 1 0.000046623 0.000023732 0.000081937 11 16 -0.000820334 -0.000063128 0.000636279 12 8 -0.000721104 0.000189065 0.001394916 13 6 0.000009666 -0.000129023 -0.000847421 14 1 0.000098812 0.000039128 -0.000175421 15 1 -0.000046086 -0.000123812 -0.000110545 16 6 0.000157094 -0.000433335 -0.000400808 17 1 0.000019899 -0.000040504 -0.000059245 18 1 0.000035491 -0.000063046 -0.000018455 19 8 -0.000715610 0.001155953 -0.000555361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394916 RMS 0.000424919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023136269 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49441 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714278 -1.113255 -0.067394 2 6 0 1.512960 -1.404119 0.582216 3 6 0 0.519711 -0.420045 0.686992 4 6 0 0.737376 0.857168 0.129919 5 6 0 1.952611 1.145165 -0.502179 6 6 0 2.938546 0.160783 -0.601590 7 1 0 3.477981 -1.884063 -0.164072 8 1 0 1.341036 -2.398372 0.989720 9 1 0 2.124528 2.130860 -0.932410 10 1 0 3.877435 0.381094 -1.106159 11 16 0 -2.039553 -0.290606 -0.029506 12 8 0 -1.636832 1.327406 -0.229352 13 6 0 -0.367681 1.868229 0.176676 14 1 0 -0.515209 2.269561 1.199713 15 1 0 -0.216944 2.710791 -0.528262 16 6 0 -0.810152 -0.708650 1.280723 17 1 0 -0.929331 -1.762076 1.584428 18 1 0 -1.011167 -0.100222 2.179162 19 8 0 -1.700175 -1.120475 -1.179117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421934 1.402114 0.000000 4 C 2.798150 2.433007 1.410312 0.000000 5 C 2.422734 2.805005 2.432531 1.399745 0.000000 6 C 1.399584 2.425409 2.801530 2.421819 1.396767 7 H 1.089373 2.156061 3.408668 3.887377 3.408415 8 H 2.157501 1.088190 2.163331 3.420849 3.893128 9 H 3.408862 3.894122 3.421259 2.162181 1.089151 10 H 2.159872 3.410034 3.889926 3.408006 2.157208 11 S 4.824635 3.772859 2.660819 3.009009 4.268750 12 O 4.991514 4.247477 2.923003 2.446847 3.604406 13 C 4.295031 3.795989 2.506807 1.498526 2.523374 14 H 4.845471 4.241544 2.927101 2.169857 3.201692 15 H 4.840227 4.599806 3.438261 2.186287 2.675600 16 C 3.795093 2.523576 1.484703 2.484145 3.774682 17 H 4.052823 2.664086 2.169370 3.428403 4.594733 18 H 4.466788 3.259080 2.161584 2.858914 4.186234 19 O 4.552293 3.675185 2.983431 3.400926 4.351346 6 7 8 9 10 6 C 0.000000 7 H 2.159586 0.000000 8 H 3.410804 2.482395 0.000000 9 H 2.157144 4.306018 4.982208 0.000000 10 H 1.088411 2.485564 4.307141 2.482852 0.000000 11 S 5.031154 5.744597 4.112163 4.900848 6.051538 12 O 4.736418 6.039793 4.922932 3.909944 5.663165 13 C 3.801606 5.383764 4.667402 2.740466 4.677418 14 H 4.429453 5.920985 5.027857 3.396086 5.308359 15 H 4.057713 5.907435 5.552939 2.445843 4.746093 16 C 4.283894 4.675159 2.750900 4.644687 5.371984 17 H 4.841130 4.743051 2.431691 5.551170 5.910790 18 H 4.837452 5.368919 3.497017 4.948958 5.909605 19 O 4.846947 5.331667 3.947891 5.025972 5.776657 11 12 13 14 15 11 S 0.000000 12 O 1.679310 0.000000 13 C 2.738290 1.438086 0.000000 14 H 3.223206 2.046441 1.108800 0.000000 15 H 3.546695 2.004790 1.108860 1.808188 0.000000 16 C 1.844692 2.666318 2.838134 2.993876 3.913681 17 H 2.450020 3.651746 3.933997 4.071068 4.997749 18 H 2.443775 2.868887 2.880768 2.611736 3.982804 19 O 1.457898 2.626440 3.542042 4.307588 4.159590 16 17 18 19 16 C 0.000000 17 H 1.102791 0.000000 18 H 1.103532 1.766964 0.000000 19 O 2.648123 2.939904 3.576826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979118 0.8233530 0.6840757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6623277272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758732412895E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639455 0.000191499 0.000764563 2 6 0.000416565 0.000054158 0.000254208 3 6 0.000115302 -0.000249628 -0.000407926 4 6 -0.000072385 -0.000319605 -0.000657191 5 6 0.000111811 -0.000266069 -0.000374094 6 6 0.000425687 0.000093991 0.000412729 7 1 0.000057058 0.000057996 0.000124432 8 1 0.000043078 0.000015013 0.000040660 9 1 -0.000000904 -0.000037119 -0.000053869 10 1 0.000038995 0.000021624 0.000069006 11 16 -0.000723151 -0.000040974 0.000535179 12 8 -0.000581042 0.000170223 0.001267354 13 6 0.000003154 -0.000117010 -0.000761895 14 1 0.000087141 0.000031251 -0.000170407 15 1 -0.000045585 -0.000120183 -0.000093508 16 6 0.000137994 -0.000412044 -0.000377620 17 1 0.000017556 -0.000037575 -0.000058577 18 1 0.000030173 -0.000062181 -0.000017987 19 8 -0.000700901 0.001026633 -0.000495059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267354 RMS 0.000380348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026137068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76013 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723652 -1.110377 -0.056267 2 6 0 1.519138 -1.403603 0.586218 3 6 0 0.521002 -0.423311 0.681222 4 6 0 0.736423 0.852491 0.120397 5 6 0 1.953719 1.141838 -0.507566 6 6 0 2.945074 0.161891 -0.595788 7 1 0 3.491960 -1.877743 -0.143145 8 1 0 1.349070 -2.396726 0.997274 9 1 0 2.123755 2.126020 -0.942070 10 1 0 3.886143 0.384336 -1.095325 11 16 0 -2.043549 -0.290653 -0.026441 12 8 0 -1.644242 1.328631 -0.215958 13 6 0 -0.366450 1.866240 0.165505 14 1 0 -0.500069 2.280984 1.185324 15 1 0 -0.220003 2.699272 -0.551753 16 6 0 -0.808169 -0.714871 1.275142 17 1 0 -0.926103 -1.769783 1.574418 18 1 0 -1.006272 -0.110561 2.177248 19 8 0 -1.707998 -1.109626 -1.184988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422317 1.402239 0.000000 4 C 2.798775 2.433022 1.410178 0.000000 5 C 2.422590 2.804371 2.432198 1.399953 0.000000 6 C 1.399562 2.425119 2.801667 2.422393 1.396734 7 H 1.089355 2.156109 3.409039 3.888009 3.408352 8 H 2.157341 1.088201 2.163320 3.420769 3.892503 9 H 3.408635 3.893516 3.420962 2.162268 1.089183 10 H 2.159906 3.409843 3.890063 3.408502 2.157205 11 S 4.837257 3.782427 2.663702 3.009416 4.273367 12 O 5.005273 4.256238 2.926177 2.451001 3.614588 13 C 4.296296 3.797936 2.509099 1.498683 2.522095 14 H 4.840997 4.244091 2.934265 2.168772 3.191333 15 H 4.839839 4.599258 3.437999 2.185666 2.674438 16 C 3.795107 2.522960 1.484737 2.485121 3.775373 17 H 4.051502 2.662674 2.169078 3.428482 4.594080 18 H 4.461004 3.252849 2.160664 2.862707 4.187872 19 O 4.573132 3.692967 2.987007 3.395457 4.351570 6 7 8 9 10 6 C 0.000000 7 H 2.159647 0.000000 8 H 3.410512 2.482313 0.000000 9 H 2.156915 4.305855 4.981609 0.000000 10 H 1.088407 2.485766 4.306973 2.482531 0.000000 11 S 5.041360 5.759717 4.122305 4.903581 6.062951 12 O 4.750512 6.055304 4.930530 3.919294 5.678920 13 C 3.801389 5.385165 4.669874 2.737759 4.676567 14 H 4.419494 5.915753 5.033452 3.381459 5.295043 15 H 4.056840 5.907173 5.552537 2.444210 4.744980 16 C 4.284381 4.674924 2.749459 4.645737 5.372517 17 H 4.840162 4.741409 2.429519 5.550822 5.909778 18 H 4.834986 5.361086 3.488054 4.952727 5.906808 19 O 4.859526 5.358638 3.970460 5.021031 5.790887 11 12 13 14 15 11 S 0.000000 12 O 1.678524 0.000000 13 C 2.738922 1.437807 0.000000 14 H 3.234814 2.044431 1.109007 0.000000 15 H 3.541317 2.004961 1.108985 1.808546 0.000000 16 C 1.843975 2.664263 2.844037 3.012995 3.916613 17 H 2.449339 3.649841 3.939405 4.091652 4.999164 18 H 2.442257 2.864562 2.892097 2.638113 3.995100 19 O 1.457925 2.624535 3.532615 4.309723 4.137973 16 17 18 19 16 C 0.000000 17 H 1.102866 0.000000 18 H 1.103735 1.767158 0.000000 19 O 2.649106 2.943041 3.577035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040851 0.8201483 0.6818840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5594987235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760756659375E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565603 0.000184336 0.000685267 2 6 0.000378509 0.000062115 0.000247601 3 6 0.000111273 -0.000225792 -0.000350597 4 6 -0.000061262 -0.000285478 -0.000568593 5 6 0.000099635 -0.000239738 -0.000332859 6 6 0.000363252 0.000088886 0.000354478 7 1 0.000047718 0.000055851 0.000110980 8 1 0.000039404 0.000016039 0.000038862 9 1 -0.000001143 -0.000034387 -0.000047959 10 1 0.000032423 0.000019682 0.000058204 11 16 -0.000634146 -0.000025587 0.000452871 12 8 -0.000459008 0.000152280 0.001140703 13 6 -0.000004898 -0.000105656 -0.000684472 14 1 0.000075945 0.000023683 -0.000165664 15 1 -0.000045092 -0.000116757 -0.000077520 16 6 0.000120572 -0.000387081 -0.000350753 17 1 0.000015440 -0.000034009 -0.000056949 18 1 0.000025717 -0.000060602 -0.000017577 19 8 -0.000669941 0.000912215 -0.000436024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140703 RMS 0.000338874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029663164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02586 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732924 -1.107316 -0.045122 2 6 0 1.525427 -1.402924 0.590517 3 6 0 0.522358 -0.426568 0.675668 4 6 0 0.735545 0.847818 0.111147 5 6 0 1.954779 1.138533 -0.512904 6 6 0 2.951389 0.163072 -0.590207 7 1 0 3.505747 -1.871153 -0.122278 8 1 0 1.357326 -2.394841 1.005305 9 1 0 2.122880 2.121173 -0.951711 10 1 0 3.894428 0.387607 -1.085067 11 16 0 -2.047484 -0.290628 -0.023487 12 8 0 -1.651132 1.329775 -0.202513 13 6 0 -0.365198 1.864187 0.154233 14 1 0 -0.485048 2.292604 1.170325 15 1 0 -0.223239 2.687302 -0.575460 16 6 0 -0.806231 -0.721389 1.269362 17 1 0 -0.922911 -1.777916 1.563695 18 1 0 -1.001637 -0.121640 2.175338 19 8 0 -1.716294 -1.098855 -1.190833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422716 1.402380 0.000000 4 C 2.799373 2.433012 1.410033 0.000000 5 C 2.422430 2.803726 2.431887 1.400173 0.000000 6 C 1.399547 2.424834 2.801840 2.422961 1.396686 7 H 1.089338 2.156150 3.409421 3.888613 3.408270 8 H 2.157171 1.088213 2.163315 3.420668 3.891869 9 H 3.408401 3.892900 3.420675 2.162360 1.089216 10 H 2.159948 3.409655 3.890234 3.408997 2.157197 11 S 4.849716 3.792084 2.666718 3.009890 4.277866 12 O 5.018379 4.264630 2.929164 2.454974 3.624295 13 C 4.297433 3.799845 2.511416 1.498832 2.520702 14 H 4.836539 4.246777 2.941675 2.167744 3.180864 15 H 4.839348 4.598618 3.437648 2.185040 2.673268 16 C 3.795052 2.522291 1.484770 2.486151 3.776103 17 H 4.050077 2.661213 2.168763 3.428534 4.593369 18 H 4.455215 3.246444 2.159757 2.866799 4.189878 19 O 4.594373 3.711391 2.991214 3.390605 4.352272 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410223 2.482218 0.000000 9 H 2.156680 4.305688 4.981001 0.000000 10 H 1.088404 2.485967 4.306804 2.482220 0.000000 11 S 5.051311 5.774617 4.132658 4.906151 6.073983 12 O 4.763896 6.070073 4.937855 3.928203 5.693840 13 C 3.801017 5.386413 4.672337 2.734902 4.675528 14 H 4.409476 5.910512 5.039218 3.366559 5.281630 15 H 4.055887 5.906795 5.552044 2.442610 4.743783 16 C 4.284854 4.674588 2.747935 4.646828 5.373025 17 H 4.839104 4.739643 2.427319 5.550406 5.908653 18 H 4.832775 5.353162 3.478667 4.956940 5.904322 19 O 4.872421 5.385905 3.993713 5.016475 5.805253 11 12 13 14 15 11 S 0.000000 12 O 1.677751 0.000000 13 C 2.739507 1.437529 0.000000 14 H 3.246456 2.042419 1.109211 0.000000 15 H 3.535620 2.005205 1.109109 1.808894 0.000000 16 C 1.843291 2.662245 2.850127 3.032676 3.919493 17 H 2.448640 3.647950 3.944938 4.112857 5.000370 18 H 2.440734 2.860529 2.904037 2.665613 4.007861 19 O 1.457949 2.622836 3.523391 4.311964 4.116174 16 17 18 19 16 C 0.000000 17 H 1.102948 0.000000 18 H 1.103936 1.767357 0.000000 19 O 2.650143 2.945845 3.577260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101446 0.8169779 0.6797194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4560340745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762560418547E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495314 0.000174222 0.000608074 2 6 0.000338481 0.000066366 0.000233465 3 6 0.000105317 -0.000203168 -0.000300248 4 6 -0.000051949 -0.000252812 -0.000489120 5 6 0.000089848 -0.000214363 -0.000291695 6 6 0.000308429 0.000083632 0.000305041 7 1 0.000039010 0.000053166 0.000097977 8 1 0.000035312 0.000016496 0.000036042 9 1 -0.000001037 -0.000031584 -0.000041999 10 1 0.000026758 0.000017868 0.000049251 11 16 -0.000552279 -0.000015932 0.000384312 12 8 -0.000353383 0.000136027 0.001019350 13 6 -0.000014023 -0.000094325 -0.000614511 14 1 0.000065360 0.000016382 -0.000161597 15 1 -0.000044735 -0.000113842 -0.000062371 16 6 0.000104672 -0.000358857 -0.000321474 17 1 0.000013532 -0.000029919 -0.000054494 18 1 0.000021959 -0.000058318 -0.000017281 19 8 -0.000626587 0.000808963 -0.000378722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019350 RMS 0.000300233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033986838 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29159 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742059 -1.104101 -0.034004 2 6 0 1.531769 -1.402104 0.595029 3 6 0 0.523760 -0.429813 0.670303 4 6 0 0.734735 0.843156 0.102154 5 6 0 1.955817 1.135263 -0.518141 6 6 0 2.957518 0.164329 -0.584791 7 1 0 3.519289 -1.864342 -0.101558 8 1 0 1.365703 -2.392761 1.013666 9 1 0 2.121964 2.116346 -0.961237 10 1 0 3.902354 0.390916 -1.075263 11 16 0 -2.051356 -0.290547 -0.020612 12 8 0 -1.657538 1.330830 -0.189020 13 6 0 -0.363946 1.862069 0.142789 14 1 0 -0.470153 2.304495 1.154607 15 1 0 -0.226687 2.674814 -0.599506 16 6 0 -0.804336 -0.728168 1.263417 17 1 0 -0.919751 -1.786418 1.552336 18 1 0 -0.997229 -0.133396 2.173445 19 8 0 -1.724961 -1.088133 -1.196625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423131 1.402533 0.000000 4 C 2.799946 2.432978 1.409877 0.000000 5 C 2.422255 2.803070 2.431595 1.400405 0.000000 6 C 1.399537 2.424552 2.802043 2.423523 1.396625 7 H 1.089319 2.156185 3.409815 3.889189 3.408170 8 H 2.156992 1.088226 2.163315 3.420546 3.891224 9 H 3.408161 3.892273 3.420396 2.162456 1.089248 10 H 2.159995 3.409467 3.890436 3.409493 2.157184 11 S 4.861983 3.801757 2.669828 3.010425 4.282278 12 O 5.030842 4.272627 2.931955 2.458776 3.633580 13 C 4.298451 3.801721 2.513765 1.498977 2.519201 14 H 4.832146 4.249671 2.949382 2.166777 3.170256 15 H 4.838744 4.597863 3.437193 2.184406 2.672108 16 C 3.794937 2.521571 1.484803 2.487234 3.776874 17 H 4.048566 2.659715 2.168429 3.428559 4.592602 18 H 4.449424 3.239884 2.158867 2.871167 4.192209 19 O 4.615865 3.730266 2.995922 3.386268 4.353385 6 7 8 9 10 6 C 0.000000 7 H 2.159771 0.000000 8 H 3.409934 2.482113 0.000000 9 H 2.156440 4.305513 4.980384 0.000000 10 H 1.088402 2.486167 4.306632 2.481915 0.000000 11 S 5.061030 5.789255 4.143106 4.908616 6.084681 12 O 4.776620 6.084103 4.944853 3.936749 5.708000 13 C 3.800502 5.387519 4.674793 2.731900 4.674319 14 H 4.399403 5.905320 5.045241 3.351308 5.268104 15 H 4.054863 5.906287 5.551428 2.441085 4.742522 16 C 4.285321 4.674161 2.746327 4.647966 5.373519 17 H 4.837969 4.737776 2.425102 5.549924 5.907432 18 H 4.830790 5.345162 3.468900 4.961546 5.902111 19 O 4.885551 5.413301 4.017417 5.012277 5.819707 11 12 13 14 15 11 S 0.000000 12 O 1.676996 0.000000 13 C 2.740038 1.437252 0.000000 14 H 3.258157 2.040402 1.109413 0.000000 15 H 3.529575 2.005524 1.109233 1.809234 0.000000 16 C 1.842635 2.660264 2.856410 3.052961 3.922302 17 H 2.447923 3.646078 3.950595 4.134719 5.001336 18 H 2.439214 2.856782 2.916588 2.694281 4.021074 19 O 1.457973 2.621297 3.514269 4.314251 4.094038 16 17 18 19 16 C 0.000000 17 H 1.103035 0.000000 18 H 1.104134 1.767558 0.000000 19 O 2.651213 2.948347 3.577497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161090 0.8138537 0.6775856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3527418153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764157580073E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428800 0.000161546 0.000533746 2 6 0.000297580 0.000067567 0.000213693 3 6 0.000097817 -0.000181507 -0.000256185 4 6 -0.000044161 -0.000221381 -0.000418074 5 6 0.000082094 -0.000189965 -0.000251253 6 6 0.000260362 0.000078273 0.000263117 7 1 0.000030974 0.000049975 0.000085533 8 1 0.000030965 0.000016437 0.000032498 9 1 -0.000000649 -0.000028706 -0.000036106 10 1 0.000021865 0.000016164 0.000041869 11 16 -0.000476935 -0.000010822 0.000326061 12 8 -0.000262150 0.000122008 0.000905861 13 6 -0.000023998 -0.000082698 -0.000551383 14 1 0.000055423 0.000009209 -0.000158593 15 1 -0.000044628 -0.000111738 -0.000047769 16 6 0.000090163 -0.000328084 -0.000290787 17 1 0.000011805 -0.000025455 -0.000051360 18 1 0.000018776 -0.000055401 -0.000017102 19 8 -0.000574106 0.000714578 -0.000323767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905861 RMS 0.000264290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039437753 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55733 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751021 -1.100763 -0.022962 2 6 0 1.538100 -1.401171 0.599668 3 6 0 0.525185 -0.433035 0.665101 4 6 0 0.733985 0.838520 0.093403 5 6 0 1.956862 1.132049 -0.523223 6 6 0 2.963483 0.165663 -0.579486 7 1 0 3.532525 -1.857368 -0.081077 8 1 0 1.374093 -2.390530 1.022204 9 1 0 2.121069 2.111576 -0.970545 10 1 0 3.909983 0.394274 -1.065785 11 16 0 -2.055164 -0.290429 -0.017789 12 8 0 -1.663497 1.331791 -0.175456 13 6 0 -0.362713 1.859888 0.131092 14 1 0 -0.455377 2.316761 1.138028 15 1 0 -0.230392 2.661716 -0.624051 16 6 0 -0.802486 -0.735172 1.257338 17 1 0 -0.916618 -1.795231 1.540424 18 1 0 -0.993020 -0.145752 2.171575 19 8 0 -1.733892 -1.077443 -1.202338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423559 1.402699 0.000000 4 C 2.800499 2.432924 1.409712 0.000000 5 C 2.422066 2.802401 2.431317 1.400648 0.000000 6 C 1.399533 2.424270 2.802273 2.424082 1.396551 7 H 1.089301 2.156215 3.410220 3.889740 3.408053 8 H 2.156803 1.088240 2.163320 3.420405 3.890570 9 H 3.407914 3.891634 3.420122 2.162558 1.089281 10 H 2.160049 3.409279 3.890664 3.409990 2.157166 11 S 4.874021 3.811371 2.672990 3.011020 4.286637 12 O 5.042673 4.280202 2.934532 2.462422 3.642504 13 C 4.299364 3.803572 2.516153 1.499120 2.517600 14 H 4.827873 4.252858 2.957455 2.165877 3.159461 15 H 4.838014 4.596967 3.436611 2.183760 2.670979 16 C 3.794765 2.520800 1.484838 2.488372 3.777687 17 H 4.046979 2.658185 2.168078 3.428558 4.591786 18 H 4.443634 3.233193 2.157995 2.875785 4.194821 19 O 4.637447 3.749394 3.001003 3.382348 4.354850 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409647 2.481999 0.000000 9 H 2.156193 4.305331 4.979757 0.000000 10 H 1.088399 2.486366 4.306457 2.481614 0.000000 11 S 5.070536 5.803583 4.153530 4.911038 6.095087 12 O 4.788741 6.097400 4.951466 3.945018 5.721477 13 C 3.799855 5.388496 4.677246 2.728759 4.672951 14 H 4.389269 5.900249 5.051630 3.335604 5.254438 15 H 4.053776 5.905632 5.550650 2.439689 4.741215 16 C 4.285785 4.673650 2.744631 4.649152 5.374004 17 H 4.836766 4.735821 2.422868 5.549383 5.906127 18 H 4.828999 5.337100 3.458801 4.966488 5.900133 19 O 4.898835 5.440649 4.041331 5.008422 5.834202 11 12 13 14 15 11 S 0.000000 12 O 1.676264 0.000000 13 C 2.740514 1.436974 0.000000 14 H 3.269965 2.038372 1.109613 0.000000 15 H 3.523138 2.005923 1.109359 1.809568 0.000000 16 C 1.841996 2.658303 2.862895 3.073925 3.925018 17 H 2.447191 3.644221 3.956378 4.157300 5.002023 18 H 2.437703 2.853284 2.929752 2.724197 4.034724 19 O 1.457999 2.619895 3.505150 4.316542 4.071392 16 17 18 19 16 C 0.000000 17 H 1.103127 0.000000 18 H 1.104331 1.767758 0.000000 19 O 2.652296 2.950576 3.577740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219936 0.8107885 0.6754862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2504063527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765561848129E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366425 0.000146859 0.000463023 2 6 0.000256895 0.000066310 0.000190147 3 6 0.000089186 -0.000160810 -0.000217684 4 6 -0.000037712 -0.000191112 -0.000354805 5 6 0.000075801 -0.000166641 -0.000212217 6 6 0.000218270 0.000072845 0.000227472 7 1 0.000023674 0.000046339 0.000073766 8 1 0.000026532 0.000015922 0.000028510 9 1 -0.000000064 -0.000025765 -0.000030406 10 1 0.000017621 0.000014566 0.000035793 11 16 -0.000407785 -0.000009094 0.000275840 12 8 -0.000183138 0.000110561 0.000801448 13 6 -0.000034759 -0.000070686 -0.000494425 14 1 0.000046102 0.000001946 -0.000157009 15 1 -0.000044868 -0.000110733 -0.000033348 16 6 0.000076956 -0.000295657 -0.000259525 17 1 0.000010235 -0.000020788 -0.000047701 18 1 0.000016071 -0.000051962 -0.000017015 19 8 -0.000515440 0.000627900 -0.000271865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801448 RMS 0.000231028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 43 Maximum DWI gradient std dev = 0.046596280 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82307 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759771 -1.097340 -0.012046 2 6 0 1.544358 -1.400150 0.604352 3 6 0 0.526611 -0.436223 0.660038 4 6 0 0.733290 0.833923 0.084879 5 6 0 1.957944 1.128912 -0.528091 6 6 0 2.969304 0.167072 -0.574233 7 1 0 3.545390 -1.850299 -0.060933 8 1 0 1.382389 -2.388195 1.030770 9 1 0 2.120263 2.106902 -0.979524 10 1 0 3.917371 0.397690 -1.056513 11 16 0 -2.058901 -0.290292 -0.015000 12 8 0 -1.669046 1.332656 -0.161780 13 6 0 -0.361521 1.857648 0.119047 14 1 0 -0.440706 2.329527 1.120417 15 1 0 -0.234410 2.647890 -0.649278 16 6 0 -0.800684 -0.742358 1.251158 17 1 0 -0.913508 -1.804291 1.528048 18 1 0 -0.988986 -0.158626 2.169731 19 8 0 -1.742975 -1.066770 -1.207947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424000 1.402877 0.000000 4 C 2.801035 2.432852 1.409537 0.000000 5 C 2.421864 2.801720 2.431052 1.400902 0.000000 6 C 1.399535 2.423988 2.802524 2.424640 1.396465 7 H 1.089281 2.156239 3.410636 3.890272 3.407920 8 H 2.156607 1.088255 2.163329 3.420246 3.889904 9 H 3.407660 3.890982 3.419850 2.162666 1.089313 10 H 2.160107 3.409089 3.890913 3.410490 2.157143 11 S 4.885790 3.820845 2.676163 3.011672 4.290972 12 O 5.053882 4.287325 2.936874 2.465927 3.651130 13 C 4.300187 3.805410 2.518590 1.499264 2.515902 14 H 4.823789 4.256441 2.965978 2.165048 3.148424 15 H 4.837141 4.595893 3.435872 2.183096 2.669905 16 C 3.794541 2.519975 1.484875 2.489567 3.778545 17 H 4.045325 2.656625 2.167717 3.428536 4.590929 18 H 4.437850 3.226395 2.157143 2.880624 4.197665 19 O 4.658952 3.768571 3.006323 3.378746 4.356606 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409358 2.481878 0.000000 9 H 2.155938 4.305141 4.979120 0.000000 10 H 1.088397 2.486565 4.306279 2.481315 0.000000 11 S 5.079840 5.817543 4.163810 4.913477 6.105235 12 O 4.800312 6.109969 4.957637 3.953103 5.734349 13 C 3.799089 5.389362 4.679706 2.725479 4.671438 14 H 4.379065 5.895379 5.058519 3.319318 5.240595 15 H 4.052637 5.904807 5.549662 2.438486 4.739886 16 C 4.286249 4.673058 2.742838 4.650393 5.374485 17 H 4.835504 4.733788 2.420615 5.548794 5.904750 18 H 4.827368 5.328995 3.448424 4.971705 5.898345 19 O 4.912182 5.467756 4.065208 5.004895 5.848682 11 12 13 14 15 11 S 0.000000 12 O 1.675557 0.000000 13 C 2.740933 1.436698 0.000000 14 H 3.281948 2.036320 1.109812 0.000000 15 H 3.516246 2.006409 1.109488 1.809899 0.000000 16 C 1.841366 2.656337 2.869594 3.095667 3.927608 17 H 2.446450 3.642361 3.962294 4.180689 5.002384 18 H 2.436206 2.849973 2.943532 2.755464 4.048794 19 O 1.458030 2.618621 3.495933 4.318798 4.048034 16 17 18 19 16 C 0.000000 17 H 1.103223 0.000000 18 H 1.104525 1.767955 0.000000 19 O 2.653366 2.952562 3.577979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278099 0.8077959 0.6734257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1498438630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766787187781E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308594 0.000130730 0.000396741 2 6 0.000217641 0.000063127 0.000164587 3 6 0.000079785 -0.000141087 -0.000184074 4 6 -0.000032553 -0.000162129 -0.000298673 5 6 0.000070455 -0.000144591 -0.000175360 6 6 0.000181424 0.000067498 0.000196929 7 1 0.000017184 0.000042341 0.000062791 8 1 0.000022185 0.000015018 0.000024349 9 1 0.000000613 -0.000022795 -0.000025029 10 1 0.000013920 0.000013069 0.000030777 11 16 -0.000344750 -0.000009703 0.000232222 12 8 -0.000114239 0.000101946 0.000706433 13 6 -0.000046273 -0.000058356 -0.000442946 14 1 0.000037317 -0.000005692 -0.000157153 15 1 -0.000045532 -0.000111082 -0.000018680 16 6 0.000065002 -0.000262575 -0.000228430 17 1 0.000008802 -0.000016099 -0.000043677 18 1 0.000013767 -0.000048138 -0.000016978 19 8 -0.000453342 0.000548517 -0.000223830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706433 RMS 0.000200544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056144962 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08881 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768265 -1.093871 -0.001313 2 6 0 1.550480 -1.399070 0.608997 3 6 0 0.528015 -0.439364 0.655093 4 6 0 0.732641 0.829383 0.076574 5 6 0 1.959087 1.125874 -0.532686 6 6 0 2.974995 0.168557 -0.568984 7 1 0 3.557813 -1.843211 -0.041233 8 1 0 1.390487 -2.385804 1.039221 9 1 0 2.119608 2.102368 -0.988059 10 1 0 3.924562 0.401171 -1.047331 11 16 0 -2.062561 -0.290155 -0.012226 12 8 0 -1.674219 1.333420 -0.147937 13 6 0 -0.360394 1.855350 0.106553 14 1 0 -0.426128 2.342932 1.101574 15 1 0 -0.238809 2.633196 -0.675387 16 6 0 -0.798933 -0.749684 1.244913 17 1 0 -0.910420 -1.813532 1.515307 18 1 0 -0.985106 -0.171927 2.167917 19 8 0 -1.752090 -1.056105 -1.213429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424452 1.403066 0.000000 4 C 2.801560 2.432764 1.409353 0.000000 5 C 2.421652 2.801025 2.430793 1.401168 0.000000 6 C 1.399541 2.423703 2.802792 2.425198 1.396367 7 H 1.089261 2.156258 3.411060 3.890789 3.407774 8 H 2.156403 1.088271 2.163340 3.420070 3.889226 9 H 3.407400 3.890317 3.419579 2.162778 1.089345 10 H 2.160169 3.408894 3.891180 3.410995 2.157116 11 S 4.897240 3.830101 2.679302 3.012375 4.295307 12 O 5.064475 4.293965 2.938955 2.469299 3.659511 13 C 4.300936 3.807248 2.521087 1.499411 2.514110 14 H 4.819971 4.260538 2.975047 2.164301 3.137082 15 H 4.836104 4.594602 3.434941 2.182407 2.668919 16 C 3.794264 2.519093 1.484916 2.490821 3.779450 17 H 4.043609 2.655034 2.167349 3.428499 4.590039 18 H 4.432080 3.219520 2.156315 2.885653 4.200692 19 O 4.680199 3.787589 3.011748 3.375361 4.358587 6 7 8 9 10 6 C 0.000000 7 H 2.159956 0.000000 8 H 3.409069 2.481751 0.000000 9 H 2.155675 4.304940 4.978471 0.000000 10 H 1.088395 2.486763 4.306097 2.481017 0.000000 11 S 5.088945 5.831074 4.173826 4.915989 6.115146 12 O 4.811380 6.121808 4.963305 3.961087 5.746682 13 C 3.798215 5.390134 4.682184 2.722059 4.669789 14 H 4.368787 5.890805 5.066056 3.302304 5.226541 15 H 4.051456 5.903788 5.548409 2.437555 4.738559 16 C 4.286714 4.672388 2.740941 4.651693 5.374965 17 H 4.834190 4.731681 2.418331 5.548170 5.903311 18 H 4.825863 5.320869 3.437826 4.977133 5.896703 19 O 4.925488 5.494420 4.088804 5.001679 5.863073 11 12 13 14 15 11 S 0.000000 12 O 1.674880 0.000000 13 C 2.741290 1.436424 0.000000 14 H 3.294177 2.034238 1.110010 0.000000 15 H 3.508821 2.006993 1.109620 1.810230 0.000000 16 C 1.840739 2.654332 2.876523 3.118301 3.930034 17 H 2.445703 3.640478 3.968352 4.204986 5.002359 18 H 2.434729 2.846775 2.957929 2.788200 4.063256 19 O 1.458068 2.617473 3.486509 4.320979 4.023735 16 17 18 19 16 C 0.000000 17 H 1.103320 0.000000 18 H 1.104717 1.768147 0.000000 19 O 2.654402 2.954336 3.578203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335656 0.8048913 0.6714104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0519391530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767848218878E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255888 0.000113943 0.000335675 2 6 0.000180830 0.000058576 0.000138736 3 6 0.000070051 -0.000122590 -0.000154747 4 6 -0.000028587 -0.000134521 -0.000249247 5 6 0.000065407 -0.000124029 -0.000141417 6 6 0.000149303 0.000062201 0.000170495 7 1 0.000011588 0.000038089 0.000052733 8 1 0.000018089 0.000013809 0.000020257 9 1 0.000001282 -0.000019847 -0.000020103 10 1 0.000010680 0.000011669 0.000026601 11 16 -0.000287864 -0.000011740 0.000194185 12 8 -0.000053548 0.000096289 0.000620660 13 6 -0.000058495 -0.000045856 -0.000396264 14 1 0.000028968 -0.000014035 -0.000159269 15 1 -0.000046657 -0.000112990 -0.000003316 16 6 0.000054285 -0.000229873 -0.000198239 17 1 0.000007489 -0.000011569 -0.000039455 18 1 0.000011802 -0.000044082 -0.000016943 19 8 -0.000390510 0.000476555 -0.000180341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620660 RMS 0.000173037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069088701 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35455 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776456 -1.090400 0.009182 2 6 0 1.556404 -1.397958 0.613530 3 6 0 0.529373 -0.442442 0.650255 4 6 0 0.732030 0.824919 0.068484 5 6 0 1.960310 1.122961 -0.536949 6 6 0 2.980559 0.170114 -0.563696 7 1 0 3.569723 -1.836184 -0.022088 8 1 0 1.398288 -2.383407 1.047423 9 1 0 2.119156 2.098021 -0.996043 10 1 0 3.931587 0.404720 -1.038149 11 16 0 -2.066132 -0.290034 -0.009454 12 8 0 -1.679043 1.334084 -0.133874 13 6 0 -0.359360 1.852992 0.093513 14 1 0 -0.411645 2.357106 1.081288 15 1 0 -0.243667 2.617476 -0.702565 16 6 0 -0.797238 -0.757105 1.238643 17 1 0 -0.907356 -1.822886 1.502307 18 1 0 -0.981367 -0.185557 2.166139 19 8 0 -1.761110 -1.045432 -1.218767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424914 1.403265 0.000000 4 C 2.802078 2.432664 1.409160 0.000000 5 C 2.421430 2.800318 2.430540 1.401446 0.000000 6 C 1.399552 2.423413 2.803072 2.425758 1.396259 7 H 1.089240 2.156271 3.411493 3.891295 3.407614 8 H 2.156191 1.088289 2.163354 3.419880 3.888537 9 H 3.407132 3.889638 3.419307 2.162897 1.089376 10 H 2.160234 3.408693 3.891459 3.411506 2.157082 11 S 4.908319 3.839059 2.682367 3.013122 4.299656 12 O 5.074452 4.300092 2.940749 2.472544 3.667688 13 C 4.301629 3.809100 2.523653 1.499564 2.512230 14 H 4.816503 4.265270 2.984757 2.163645 3.125376 15 H 4.834881 4.593046 3.433775 2.181688 2.668055 16 C 3.793937 2.518153 1.484962 2.492134 3.780404 17 H 4.041835 2.653413 2.166981 3.428455 4.589127 18 H 4.426335 3.212599 2.155512 2.890839 4.203852 19 O 4.700998 3.806243 3.017143 3.372088 4.360708 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.408777 2.481620 0.000000 9 H 2.155403 4.304730 4.977811 0.000000 10 H 1.088393 2.486961 4.305911 2.480715 0.000000 11 S 5.097843 5.844108 4.183468 4.918618 6.124829 12 O 4.821977 6.132915 4.968417 3.969037 5.758524 13 C 3.797244 5.390832 4.684692 2.718495 4.668017 14 H 4.358434 5.886630 5.074393 3.284415 5.212244 15 H 4.050246 5.902548 5.546828 2.436985 4.737262 16 C 4.287180 4.671638 2.738934 4.653055 5.375445 17 H 4.832836 4.729502 2.416008 5.547525 5.901823 18 H 4.824454 5.312751 3.427072 4.982707 5.895168 19 O 4.938633 5.520426 4.111884 4.998737 5.877275 11 12 13 14 15 11 S 0.000000 12 O 1.674240 0.000000 13 C 2.741575 1.436152 0.000000 14 H 3.306720 2.032114 1.110209 0.000000 15 H 3.500770 2.007687 1.109757 1.810563 0.000000 16 C 1.840107 2.652254 2.883689 3.141935 3.932242 17 H 2.444958 3.638550 3.974553 4.230286 5.001875 18 H 2.433277 2.843610 2.972936 2.822521 4.078070 19 O 1.458115 2.616453 3.476757 4.323028 3.998249 16 17 18 19 16 C 0.000000 17 H 1.103419 0.000000 18 H 1.104907 1.768332 0.000000 19 O 2.655380 2.955938 3.578403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392633 0.8020913 0.6694491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9576684825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768760509008E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208846 0.000097264 0.000280646 2 6 0.000147483 0.000053184 0.000114128 3 6 0.000060380 -0.000105503 -0.000129255 4 6 -0.000025807 -0.000108487 -0.000206180 5 6 0.000060244 -0.000105255 -0.000111135 6 6 0.000121493 0.000057045 0.000147360 7 1 0.000006958 0.000033709 0.000043714 8 1 0.000014385 0.000012401 0.000016445 9 1 0.000001849 -0.000016990 -0.000015747 10 1 0.000007839 0.000010358 0.000023082 11 16 -0.000237321 -0.000014367 0.000161067 12 8 0.000000517 0.000093623 0.000543753 13 6 -0.000071260 -0.000033401 -0.000353739 14 1 0.000020953 -0.000023395 -0.000163499 15 1 -0.000048239 -0.000116579 0.000013154 16 6 0.000044813 -0.000198605 -0.000169691 17 1 0.000006294 -0.000007369 -0.000035208 18 1 0.000010127 -0.000039960 -0.000016868 19 8 -0.000329557 0.000412326 -0.000142028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543753 RMS 0.000148798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086667628 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62028 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784300 -1.086969 0.019381 2 6 0 1.562078 -1.396841 0.617891 3 6 0 0.530664 -0.445443 0.645521 4 6 0 0.731447 0.820548 0.060616 5 6 0 1.961623 1.120196 -0.540831 6 6 0 2.985990 0.171738 -0.558344 7 1 0 3.581052 -1.829298 -0.003608 8 1 0 1.405710 -2.381048 1.055271 9 1 0 2.118943 2.093903 -1.003380 10 1 0 3.938457 0.408332 -1.028903 11 16 0 -2.069601 -0.289947 -0.006677 12 8 0 -1.683533 1.334648 -0.119542 13 6 0 -0.358454 1.850562 0.079844 14 1 0 -0.397276 2.372154 1.059352 15 1 0 -0.249064 2.600567 -0.730961 16 6 0 -0.795608 -0.764576 1.232394 17 1 0 -0.904321 -1.832286 1.489160 18 1 0 -0.977761 -0.199415 2.164406 19 8 0 -1.769903 -1.034735 -1.223947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425382 1.403473 0.000000 4 C 2.802593 2.432555 1.408958 0.000000 5 C 2.421200 2.799598 2.430288 1.401735 0.000000 6 C 1.399567 2.423117 2.803361 2.426321 1.396140 7 H 1.089217 2.156279 3.411933 3.891794 3.407443 8 H 2.155973 1.088308 2.163369 3.419677 3.887838 9 H 3.406859 3.888948 3.419032 2.163022 1.089407 10 H 2.160302 3.408484 3.891746 3.412021 2.157044 11 S 4.918971 3.847647 2.685315 3.013900 4.304020 12 O 5.083804 4.305674 2.942230 2.475658 3.675682 13 C 4.302284 3.810979 2.526294 1.499727 2.510265 14 H 4.813470 4.270747 2.995193 2.163092 3.113260 15 H 4.833450 4.591178 3.432326 2.180931 2.667356 16 C 3.793557 2.517152 1.485013 2.493508 3.781404 17 H 4.040008 2.651762 2.166619 3.428411 4.588207 18 H 4.420632 3.205670 2.154736 2.896144 4.207096 19 O 4.721161 3.824342 3.022381 3.368817 4.362873 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408483 2.481485 0.000000 9 H 2.155122 4.304511 4.977141 0.000000 10 H 1.088392 2.487158 4.305721 2.480410 0.000000 11 S 5.106515 5.856576 4.192639 4.921387 6.134273 12 O 4.832117 6.143277 4.972927 3.976991 5.769902 13 C 3.796188 5.391478 4.687243 2.714790 4.666133 14 H 4.348018 5.882956 5.083670 3.265523 5.197691 15 H 4.049023 5.901062 5.544853 2.436879 4.736032 16 C 4.287646 4.670812 2.736815 4.654481 5.375923 17 H 4.831449 4.727254 2.413636 5.546876 5.900297 18 H 4.823116 5.304675 3.416231 4.988361 5.893707 19 O 4.951478 5.545564 4.134237 4.996013 5.891169 11 12 13 14 15 11 S 0.000000 12 O 1.673647 0.000000 13 C 2.741767 1.435882 0.000000 14 H 3.319619 2.029943 1.110406 0.000000 15 H 3.491993 2.008503 1.109900 1.810900 0.000000 16 C 1.839464 2.650072 2.891093 3.166652 3.934166 17 H 2.444220 3.636559 3.980892 4.256658 5.000848 18 H 2.431853 2.840402 2.988535 2.858509 4.093171 19 O 1.458175 2.615558 3.466554 4.324864 3.971323 16 17 18 19 16 C 0.000000 17 H 1.103518 0.000000 18 H 1.105094 1.768507 0.000000 19 O 2.656285 2.957409 3.578573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449013 0.7994131 0.6675530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8680785512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769540702790E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168014 0.000081494 0.000232394 2 6 0.000118398 0.000047472 0.000092015 3 6 0.000051136 -0.000090050 -0.000107277 4 6 -0.000024140 -0.000084295 -0.000169264 5 6 0.000054687 -0.000088518 -0.000085108 6 6 0.000097727 0.000052055 0.000126959 7 1 0.000003335 0.000029372 0.000035847 8 1 0.000011189 0.000010902 0.000013087 9 1 0.000002247 -0.000014315 -0.000012039 10 1 0.000005383 0.000009138 0.000020078 11 16 -0.000193455 -0.000016938 0.000132536 12 8 0.000049184 0.000093902 0.000475311 13 6 -0.000084308 -0.000021198 -0.000314989 14 1 0.000013187 -0.000034019 -0.000169785 15 1 -0.000050209 -0.000121791 0.000030996 16 6 0.000036628 -0.000169773 -0.000143525 17 1 0.000005216 -0.000003654 -0.000031122 18 1 0.000008707 -0.000035934 -0.000016718 19 8 -0.000272926 0.000356151 -0.000109396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475311 RMS 0.000128178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110211508 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88601 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791756 -1.083616 0.029234 2 6 0 1.567459 -1.395741 0.622040 3 6 0 0.531870 -0.448355 0.640898 4 6 0 0.730880 0.816288 0.052979 5 6 0 1.963020 1.117595 -0.544298 6 6 0 2.991273 0.173418 -0.552919 7 1 0 3.591746 -1.822621 0.014110 8 1 0 1.412695 -2.378762 1.062693 9 1 0 2.118978 2.090049 -1.010006 10 1 0 3.945164 0.412000 -1.019570 11 16 0 -2.072955 -0.289905 -0.003889 12 8 0 -1.687693 1.335114 -0.104914 13 6 0 -0.357713 1.848042 0.065492 14 1 0 -0.383065 2.388122 1.035597 15 1 0 -0.255080 2.582322 -0.760648 16 6 0 -0.794050 -0.772054 1.226210 17 1 0 -0.901325 -1.841668 1.475974 18 1 0 -0.974288 -0.213403 2.162729 19 8 0 -1.778348 -1.023992 -1.228967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425855 1.403687 0.000000 4 C 2.803107 2.432440 1.408750 0.000000 5 C 2.420965 2.798870 2.430037 1.402033 0.000000 6 C 1.399587 2.422816 2.803653 2.426886 1.396012 7 H 1.089194 2.156281 3.412377 3.892289 3.407264 8 H 2.155748 1.088328 2.163385 3.419465 3.887132 9 H 3.406582 3.888248 3.418756 2.163151 1.089437 10 H 2.160372 3.408269 3.892036 3.412541 2.156999 11 S 4.929146 3.855810 2.688117 3.014694 4.308386 12 O 5.092516 4.310690 2.943376 2.478630 3.683487 13 C 4.302916 3.812893 2.529010 1.499902 2.508226 14 H 4.810948 4.277054 3.006409 2.162654 3.100713 15 H 4.831793 4.588949 3.430544 2.180134 2.666871 16 C 3.793129 2.516094 1.485071 2.494937 3.782447 17 H 4.038137 2.650084 2.166269 3.428372 4.587288 18 H 4.414992 3.198768 2.153992 2.901534 4.210383 19 O 4.740514 3.841725 3.027353 3.365448 4.364975 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408187 2.481347 0.000000 9 H 2.154832 4.304283 4.976464 0.000000 10 H 1.088390 2.487354 4.305528 2.480100 0.000000 11 S 5.114930 5.868422 4.201271 4.924302 6.143455 12 O 4.841795 6.152881 4.976806 3.984954 5.780815 13 C 3.795063 5.392090 4.689843 2.710952 4.664154 14 H 4.337563 5.879874 5.093984 3.245544 5.182889 15 H 4.047812 5.899310 5.542419 2.437348 4.734913 16 C 4.288111 4.669913 2.734589 4.655967 5.376399 17 H 4.830042 4.724944 2.411216 5.546235 5.898747 18 H 4.821831 5.296680 3.405371 4.994039 5.892297 19 O 4.963882 5.569647 4.155703 4.993430 5.904618 11 12 13 14 15 11 S 0.000000 12 O 1.673117 0.000000 13 C 2.741839 1.435611 0.000000 14 H 3.332880 2.027720 1.110601 0.000000 15 H 3.482390 2.009451 1.110049 1.811240 0.000000 16 C 1.838806 2.647763 2.898716 3.192484 3.935725 17 H 2.443498 3.634492 3.987346 4.284116 4.999180 18 H 2.430464 2.837086 3.004683 2.896188 4.108463 19 O 1.458250 2.614784 3.455778 4.326383 3.942736 16 17 18 19 16 C 0.000000 17 H 1.103614 0.000000 18 H 1.105280 1.768673 0.000000 19 O 2.657106 2.958796 3.578711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504735 0.7968725 0.6657345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7842020788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770206428159E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133756 0.000067348 0.000191464 2 6 0.000094112 0.000041901 0.000073276 3 6 0.000042642 -0.000076419 -0.000088635 4 6 -0.000023507 -0.000062261 -0.000138360 5 6 0.000048749 -0.000074034 -0.000063682 6 6 0.000077835 0.000047327 0.000109027 7 1 0.000000699 0.000025259 0.000029209 8 1 0.000008568 0.000009430 0.000010293 9 1 0.000002442 -0.000011908 -0.000009016 10 1 0.000003317 0.000008015 0.000017494 11 16 -0.000156391 -0.000019071 0.000108183 12 8 0.000093078 0.000096738 0.000414982 13 6 -0.000097177 -0.000009513 -0.000279923 14 1 0.000005630 -0.000045979 -0.000177799 15 1 -0.000052414 -0.000128335 0.000050194 16 6 0.000029739 -0.000144236 -0.000120473 17 1 0.000004269 -0.000000533 -0.000027395 18 1 0.000007504 -0.000032166 -0.000016478 19 8 -0.000222850 0.000308436 -0.000082363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414982 RMS 0.000111503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140658124 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15173 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798802 -1.080366 0.038707 2 6 0 1.572526 -1.394670 0.625962 3 6 0 0.532981 -0.451170 0.636403 4 6 0 0.730318 0.812148 0.045589 5 6 0 1.964484 1.115172 -0.547339 6 6 0 2.996386 0.175145 -0.547434 7 1 0 3.601779 -1.816204 0.031004 8 1 0 1.419221 -2.376573 1.069662 9 1 0 2.119246 2.086479 -1.015898 10 1 0 3.951686 0.415707 -1.010167 11 16 0 -2.076183 -0.289914 -0.001091 12 8 0 -1.691512 1.335490 -0.089989 13 6 0 -0.357173 1.845403 0.050446 14 1 0 -0.369079 2.404978 1.009920 15 1 0 -0.261779 2.562629 -0.791595 16 6 0 -0.792572 -0.779505 1.220129 17 1 0 -0.898381 -1.850985 1.462836 18 1 0 -0.970951 -0.227443 2.161117 19 8 0 -1.786351 -1.013181 -1.233830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426329 1.403907 0.000000 4 C 2.803619 2.432322 1.408536 0.000000 5 C 2.420728 2.798137 2.429788 1.402338 0.000000 6 C 1.399611 2.422510 2.803945 2.427449 1.395877 7 H 1.089169 2.156278 3.412821 3.892779 3.407078 8 H 2.155519 1.088350 2.163403 3.419247 3.886423 9 H 3.406302 3.887544 3.418478 2.163283 1.089466 10 H 2.160443 3.408046 3.892327 3.413062 2.156950 11 S 4.938812 3.863516 2.690750 3.015488 4.312730 12 O 5.100573 4.315125 2.944175 2.481437 3.691072 13 C 4.303538 3.814843 2.531791 1.500093 2.506128 14 H 4.808986 4.284224 3.018411 2.162341 3.087745 15 H 4.829903 4.586322 3.428382 2.179293 2.666653 16 C 3.792655 2.514985 1.485136 2.496416 3.783529 17 H 4.036230 2.648389 2.165934 3.428341 4.586380 18 H 4.409437 3.191927 2.153281 2.906978 4.213683 19 O 4.758938 3.858291 3.031984 3.361899 4.366912 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407890 2.481206 0.000000 9 H 2.154537 4.304049 4.975784 0.000000 10 H 1.088388 2.487548 4.305333 2.479788 0.000000 11 S 5.123058 5.879612 4.209335 4.927342 6.152343 12 O 4.850984 6.161716 4.980046 3.992890 5.791236 13 C 3.793887 5.392685 4.692489 2.707002 4.662102 14 H 4.327108 5.877446 5.105371 3.224460 5.167878 15 H 4.046644 5.897281 5.539472 2.438506 4.733955 16 C 4.288570 4.668949 2.732268 4.657506 5.376869 17 H 4.828623 4.722583 2.408756 5.545612 5.897184 18 H 4.820590 5.288800 3.394548 4.999697 5.890928 19 O 4.975724 5.592548 4.176194 4.990899 5.917500 11 12 13 14 15 11 S 0.000000 12 O 1.672666 0.000000 13 C 2.741756 1.435338 0.000000 14 H 3.346459 2.025447 1.110791 0.000000 15 H 3.471881 2.010537 1.110201 1.811580 0.000000 16 C 1.838134 2.645318 2.906522 3.219389 3.936830 17 H 2.442794 3.632347 3.993875 4.312599 4.996769 18 H 2.429112 2.833628 3.021315 2.935497 4.123825 19 O 1.458342 2.614119 3.444331 4.327457 3.912328 16 17 18 19 16 C 0.000000 17 H 1.103708 0.000000 18 H 1.105464 1.768828 0.000000 19 O 2.657840 2.960137 3.578816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559733 0.7944807 0.6640055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069159628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770775950420E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106234 0.000055468 0.000158021 2 6 0.000074690 0.000036865 0.000058354 3 6 0.000035229 -0.000064922 -0.000073245 4 6 -0.000023700 -0.000042604 -0.000113378 5 6 0.000042609 -0.000061877 -0.000046826 6 6 0.000061763 0.000042937 0.000093612 7 1 -0.000001039 0.000021549 0.000023821 8 1 0.000006531 0.000008095 0.000008087 9 1 0.000002446 -0.000009842 -0.000006668 10 1 0.000001652 0.000007009 0.000015290 11 16 -0.000126296 -0.000020360 0.000088013 12 8 0.000132192 0.000101492 0.000362473 13 6 -0.000109209 0.000001267 -0.000248766 14 1 -0.000001686 -0.000059058 -0.000186900 15 1 -0.000054611 -0.000135628 0.000070347 16 6 0.000024150 -0.000122689 -0.000101037 17 1 0.000003466 0.000001962 -0.000024125 18 1 0.000006531 -0.000028819 -0.000016199 19 8 -0.000180952 0.000269153 -0.000060875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362473 RMS 0.000098936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177785064 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41745 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805437 -1.077229 0.047792 2 6 0 1.577283 -1.393634 0.629667 3 6 0 0.533995 -0.453886 0.632049 4 6 0 0.729756 0.808132 0.038458 5 6 0 1.965990 1.112928 -0.549965 6 6 0 3.001309 0.176912 -0.541912 7 1 0 3.611161 -1.810061 0.047060 8 1 0 1.425301 -2.374485 1.076196 9 1 0 2.119709 2.083198 -1.021076 10 1 0 3.957995 0.419440 -1.000734 11 16 0 -2.079281 -0.289973 0.001714 12 8 0 -1.694966 1.335783 -0.074803 13 6 0 -0.356865 1.842608 0.034745 14 1 0 -0.355406 2.422594 0.982308 15 1 0 -0.269199 2.541431 -0.823652 16 6 0 -0.791176 -0.786906 1.214173 17 1 0 -0.895499 -1.860205 1.449799 18 1 0 -0.967751 -0.241483 2.159578 19 8 0 -1.793871 -1.002284 -1.238541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426800 1.404130 0.000000 4 C 2.804127 2.432202 1.408319 0.000000 5 C 2.420490 2.797406 2.429542 1.402646 0.000000 6 C 1.399638 2.422202 2.804234 2.428008 1.395735 7 H 1.089144 2.156270 3.413264 3.893264 3.406889 8 H 2.155287 1.088372 2.163421 3.419026 3.885716 9 H 3.406024 3.886842 3.418202 2.163417 1.089494 10 H 2.160513 3.407820 3.892615 3.413580 2.156896 11 S 4.947966 3.870769 2.693214 3.016268 4.317024 12 O 5.107963 4.318983 2.944626 2.484053 3.698384 13 C 4.304157 3.816821 2.534618 1.500299 2.503991 14 H 4.807600 4.292231 3.031148 2.162156 3.074405 15 H 4.827785 4.583271 3.425801 2.178410 2.666758 16 C 3.792144 2.513835 1.485210 2.497937 3.784642 17 H 4.034303 2.646688 2.165618 3.428318 4.585487 18 H 4.403981 3.185165 2.152603 2.912451 4.216976 19 O 4.776390 3.874021 3.036248 3.358128 4.368616 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407594 2.481064 0.000000 9 H 2.154238 4.303813 4.975106 0.000000 10 H 1.088387 2.487739 4.305136 2.479475 0.000000 11 S 5.130878 5.890149 4.216847 4.930472 6.160915 12 O 4.859648 6.169779 4.982665 4.000726 5.801121 13 C 3.792678 5.393271 4.695168 2.702972 4.660004 14 H 4.316697 5.875689 5.117783 3.202332 5.152719 15 H 4.045560 5.894983 5.535972 2.440458 4.733220 16 C 4.289024 4.667930 2.729874 4.659087 5.377333 17 H 4.827201 4.720188 2.406279 5.545009 5.895617 18 H 4.819392 5.281060 3.383801 5.005308 5.889597 19 O 4.986937 5.614236 4.195713 4.988346 5.929739 11 12 13 14 15 11 S 0.000000 12 O 1.672314 0.000000 13 C 2.741479 1.435057 0.000000 14 H 3.360257 2.023132 1.110973 0.000000 15 H 3.460416 2.011760 1.110354 1.811918 0.000000 16 C 1.837448 2.642746 2.914451 3.247238 3.937388 17 H 2.442113 3.630137 4.000416 4.341960 4.993519 18 H 2.427802 2.830029 3.038344 2.976280 4.139112 19 O 1.458451 2.613546 3.432150 4.327949 3.880035 16 17 18 19 16 C 0.000000 17 H 1.103799 0.000000 18 H 1.105646 1.768973 0.000000 19 O 2.658495 2.961464 3.578897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613977 0.7922407 0.6623732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367347149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771267602962E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085070 0.000046027 0.000131970 2 6 0.000060065 0.000032552 0.000047084 3 6 0.000029020 -0.000055493 -0.000061072 4 6 -0.000024567 -0.000025745 -0.000093999 5 6 0.000036871 -0.000052046 -0.000034154 6 6 0.000049308 0.000039241 0.000080861 7 1 -0.000002038 0.000018387 0.000019633 8 1 0.000005036 0.000006966 0.000006439 9 1 0.000002308 -0.000008148 -0.000004917 10 1 0.000000403 0.000006151 0.000013463 11 16 -0.000102962 -0.000020841 0.000071995 12 8 0.000166150 0.000107258 0.000317544 13 6 -0.000119735 0.000010778 -0.000222107 14 1 -0.000008666 -0.000072748 -0.000196130 15 1 -0.000056518 -0.000142848 0.000090605 16 6 0.000019807 -0.000105474 -0.000085535 17 1 0.000002820 0.000003863 -0.000021448 18 1 0.000005768 -0.000026008 -0.000015934 19 8 -0.000148139 0.000238128 -0.000044301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317544 RMS 0.000090301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219552100 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68317 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811690 -1.074195 0.056507 2 6 0 1.581758 -1.392632 0.633181 3 6 0 0.534922 -0.456515 0.627840 4 6 0 0.729193 0.804237 0.031587 5 6 0 1.967516 1.110861 -0.552207 6 6 0 3.006039 0.178717 -0.536374 7 1 0 3.619946 -1.804174 0.062322 8 1 0 1.430987 -2.372494 1.082340 9 1 0 2.120321 2.080199 -1.025592 10 1 0 3.964079 0.423200 -0.991313 11 16 0 -2.082258 -0.290070 0.004529 12 8 0 -1.698021 1.336004 -0.059427 13 6 0 -0.356805 1.839613 0.018467 14 1 0 -0.342139 2.440765 0.952835 15 1 0 -0.277345 2.518738 -0.856574 16 6 0 -0.789860 -0.794253 1.208342 17 1 0 -0.892688 -1.869321 1.436863 18 1 0 -0.964680 -0.255513 2.158106 19 8 0 -1.800939 -0.991290 -1.243109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427266 1.404354 0.000000 4 C 2.804625 2.432081 1.408103 0.000000 5 C 2.420255 2.796683 2.429301 1.402954 0.000000 6 C 1.399667 2.421895 2.804520 2.428556 1.395591 7 H 1.089119 2.156259 3.413703 3.893739 3.406700 8 H 2.155054 1.088396 2.163442 3.418804 3.885019 9 H 3.405750 3.886147 3.417929 2.163549 1.089522 10 H 2.160583 3.407591 3.892900 3.414089 2.156839 11 S 4.956640 3.877611 2.695525 3.017035 4.321254 12 O 5.114684 4.322281 2.944740 2.486448 3.705359 13 C 4.304775 3.818810 2.537462 1.500522 2.501843 14 H 4.806765 4.300988 3.044518 2.162099 3.060768 15 H 4.825455 4.579787 3.422775 2.177489 2.667237 16 C 3.791603 2.512656 1.485294 2.499489 3.785778 17 H 4.032372 2.645000 2.165320 3.428296 4.584611 18 H 4.398628 3.178487 2.151958 2.917937 4.220254 19 O 4.792934 3.888981 3.040178 3.354152 4.370085 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407301 2.480920 0.000000 9 H 2.153942 4.303579 4.974438 0.000000 10 H 1.088385 2.487925 4.304939 2.479166 0.000000 11 S 5.138396 5.900083 4.223868 4.933659 6.169169 12 O 4.867748 6.177079 4.984704 4.008370 5.810421 13 C 3.791457 5.393853 4.697858 2.698906 4.657888 14 H 4.306379 5.874576 5.131102 3.179290 5.137489 15 H 4.044606 5.892437 5.531901 2.443293 4.732770 16 C 4.289471 4.666871 2.727432 4.660696 5.377789 17 H 4.825785 4.717783 2.403817 5.544422 5.894055 18 H 4.818235 5.273467 3.373144 5.010859 5.888306 19 O 4.997542 5.634795 4.214354 4.985743 5.941348 11 12 13 14 15 11 S 0.000000 12 O 1.672078 0.000000 13 C 2.740973 1.434765 0.000000 14 H 3.374131 2.020789 1.111145 0.000000 15 H 3.447986 2.013113 1.110505 1.812247 0.000000 16 C 1.836752 2.640073 2.922429 3.275833 3.937316 17 H 2.441453 3.627885 4.006895 4.371983 4.989345 18 H 2.426535 2.826334 3.055670 3.018303 4.154178 19 O 1.458578 2.613043 3.419226 4.327733 3.845913 16 17 18 19 16 C 0.000000 17 H 1.103887 0.000000 18 H 1.105828 1.769110 0.000000 19 O 2.659081 2.962787 3.578960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667521 0.7901448 0.6608369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5736449687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771699106301E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069725 0.000039121 0.000112617 2 6 0.000049529 0.000029121 0.000039014 3 6 0.000024120 -0.000048301 -0.000051919 4 6 -0.000025673 -0.000011760 -0.000079925 5 6 0.000031805 -0.000044283 -0.000024871 6 6 0.000040296 0.000036284 0.000071034 7 1 -0.000002494 0.000015848 0.000016535 8 1 0.000004002 0.000006063 0.000005261 9 1 0.000002100 -0.000006815 -0.000003649 10 1 -0.000000455 0.000005473 0.000012035 11 16 -0.000085856 -0.000020633 0.000060120 12 8 0.000194421 0.000113034 0.000279996 13 6 -0.000128201 0.000018629 -0.000200664 14 1 -0.000015167 -0.000086338 -0.000204477 15 1 -0.000057873 -0.000149135 0.000109906 16 6 0.000016585 -0.000092600 -0.000073951 17 1 0.000002337 0.000005278 -0.000019420 18 1 0.000005216 -0.000023825 -0.000015773 19 8 -0.000124417 0.000214839 -0.000031870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279996 RMS 0.000085012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262041226 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94889 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817613 -1.071238 0.064891 2 6 0 1.585997 -1.391659 0.636530 3 6 0 0.535781 -0.459072 0.623764 4 6 0 0.728637 0.800451 0.024968 5 6 0 1.969051 1.108970 -0.554097 6 6 0 3.010591 0.180573 -0.530828 7 1 0 3.628217 -1.798496 0.076875 8 1 0 1.436349 -2.370591 1.088144 9 1 0 2.121041 2.077474 -1.029508 10 1 0 3.969948 0.427001 -0.981921 11 16 0 -2.085135 -0.290187 0.007358 12 8 0 -1.700638 1.336164 -0.043962 13 6 0 -0.356998 1.836375 0.001711 14 1 0 -0.329363 2.459236 0.921642 15 1 0 -0.286188 2.494609 -0.890061 16 6 0 -0.788615 -0.801555 1.202609 17 1 0 -0.889948 -1.878347 1.423984 18 1 0 -0.961715 -0.269557 2.156688 19 8 0 -1.807658 -0.980207 -1.247531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427724 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804802 2.429089 1.395446 7 H 1.089095 2.156246 3.414133 3.894199 3.406512 8 H 2.154821 1.088419 2.163463 3.418582 3.884337 9 H 3.405482 3.885465 3.417664 2.163677 1.089548 10 H 2.160651 3.407365 3.893181 3.414585 2.156781 11 S 4.964906 3.884110 2.697718 3.017800 4.325424 12 O 5.120745 4.325050 2.944538 2.488597 3.711936 13 C 4.305387 3.820789 2.540292 1.500760 2.499708 14 H 4.806426 4.310370 3.058387 2.162165 3.046921 15 H 4.822943 4.575875 3.419289 2.176538 2.668139 16 C 3.791044 2.511463 1.485389 2.501063 3.786931 17 H 4.030455 2.643341 2.165039 3.428268 4.583748 18 H 4.393362 3.171881 2.151341 2.923429 4.223516 19 O 4.808729 3.903315 3.043852 3.350043 4.371389 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407014 2.480775 0.000000 9 H 2.153651 4.303349 4.973784 0.000000 10 H 1.088383 2.488105 4.304743 2.478867 0.000000 11 S 5.145648 5.909503 4.230488 4.936885 6.177140 12 O 4.875255 6.183639 4.986219 4.015728 5.819097 13 C 3.790242 5.394430 4.700530 2.694850 4.655784 14 H 4.296192 5.874041 5.145162 3.155504 5.122266 15 H 4.043830 5.889676 5.527259 2.447079 4.732666 16 C 4.289912 4.665788 2.724966 4.662323 5.378238 17 H 4.824381 4.715389 2.401406 5.543843 5.892504 18 H 4.817113 5.266000 3.362565 5.016352 5.887050 19 O 5.007654 5.654413 4.232272 4.983134 5.952438 11 12 13 14 15 11 S 0.000000 12 O 1.671972 0.000000 13 C 2.740211 1.434457 0.000000 14 H 3.387917 2.018435 1.111302 0.000000 15 H 3.434627 2.014585 1.110651 1.812563 0.000000 16 C 1.836052 2.637341 2.930379 3.304938 3.936547 17 H 2.440810 3.625626 4.013235 4.402412 4.984183 18 H 2.425308 2.822624 3.073200 3.061294 4.168889 19 O 1.458721 2.612586 3.405606 4.326712 3.810119 16 17 18 19 16 C 0.000000 17 H 1.103973 0.000000 18 H 1.106008 1.769240 0.000000 19 O 2.659615 2.964092 3.579015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720526 0.7881752 0.6593869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170810706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772086916344E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059229 0.000034444 0.000099132 2 6 0.000042476 0.000026518 0.000033440 3 6 0.000020435 -0.000043123 -0.000045543 4 6 -0.000026764 -0.000000708 -0.000070541 5 6 0.000027787 -0.000038311 -0.000018126 6 6 0.000034314 0.000034317 0.000064170 7 1 -0.000002589 0.000013920 0.000014369 8 1 0.000003338 0.000005368 0.000004450 9 1 0.000001881 -0.000005792 -0.000002743 10 1 -0.000000987 0.000004990 0.000011022 11 16 -0.000074186 -0.000019896 0.000052305 12 8 0.000216773 0.000117990 0.000249546 13 6 -0.000134330 0.000024510 -0.000184960 14 1 -0.000021050 -0.000099128 -0.000211169 15 1 -0.000058518 -0.000153862 0.000127276 16 6 0.000014314 -0.000083787 -0.000065987 17 1 0.000002007 0.000006339 -0.000018036 18 1 0.000004862 -0.000022303 -0.000015798 19 8 -0.000108990 0.000198514 -0.000022806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249546 RMS 0.000082212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300610424 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21462 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556572 -1.163048 -0.211578 2 6 0 1.469926 -1.393774 0.560303 3 6 0 0.531239 -0.326105 0.903933 4 6 0 0.806025 1.011780 0.374754 5 6 0 1.980222 1.183204 -0.478949 6 6 0 2.820413 0.158442 -0.747890 7 1 0 3.260805 -1.957744 -0.458061 8 1 0 1.256181 -2.385690 0.957567 9 1 0 2.154409 2.181336 -0.881981 10 1 0 3.703193 0.286490 -1.370633 11 16 0 -2.028612 -0.270865 -0.276165 12 8 0 -1.741459 1.136499 -0.437040 13 6 0 -0.070775 2.040106 0.556352 14 1 0 -0.847738 2.051180 1.312914 15 1 0 0.006971 2.972557 0.010997 16 6 0 -0.625379 -0.610888 1.579911 17 1 0 -0.860396 -1.616602 1.904113 18 1 0 -1.205139 0.140966 2.102419 19 8 0 -1.777579 -1.375454 -1.139572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352713 0.000000 3 C 2.459027 1.462578 0.000000 4 C 2.852731 2.502376 1.464744 0.000000 5 C 2.430754 2.825113 2.507973 1.461825 0.000000 6 C 1.450372 2.438147 2.864197 2.458917 1.352179 7 H 1.090064 2.135971 3.459451 3.941775 3.392032 8 H 2.133721 1.089679 2.184103 3.476365 3.914692 9 H 3.434542 3.915369 3.480148 2.182976 1.090433 10 H 2.181584 3.396952 3.950976 3.459190 2.137247 11 S 4.671625 3.768339 2.819313 3.178686 4.269214 12 O 4.879735 4.208322 3.017048 2.676610 3.722209 13 C 4.213415 3.763684 2.466210 1.363530 2.452085 14 H 4.923887 4.219680 2.778547 2.166894 3.458542 15 H 4.863459 4.637546 3.457364 2.148361 2.708423 16 C 3.693119 2.458214 1.369603 2.476767 3.774497 17 H 4.044444 2.699237 2.145318 3.467606 4.646182 18 H 4.604943 3.448119 2.160910 2.790685 4.230395 19 O 4.437471 3.665543 3.256945 3.829762 4.593933 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.439187 2.491116 0.000000 9 H 2.133927 4.305322 5.004845 0.000000 10 H 1.087890 2.462738 4.306846 2.495587 0.000000 11 S 4.890795 5.554870 4.096883 4.886509 5.861919 12 O 4.675885 5.881957 4.830796 4.058009 5.589127 13 C 3.687910 5.302006 4.637829 2.653336 4.585987 14 H 4.613535 6.007324 4.923267 3.721209 5.570146 15 H 4.051002 5.925818 5.582771 2.456610 4.773460 16 C 4.228949 4.590183 2.660358 4.645929 5.314841 17 H 4.871577 4.762410 2.442816 5.592468 5.930604 18 H 4.932508 5.559253 3.708473 4.935212 6.014565 19 O 4.862899 5.117502 3.823908 5.308261 5.731868 11 12 13 14 15 11 S 0.000000 12 O 1.445341 0.000000 13 C 3.141146 2.143482 0.000000 14 H 3.051480 2.167422 1.084518 0.000000 15 H 3.840032 2.574656 1.083015 1.809545 0.000000 16 C 2.351531 2.892592 2.895346 2.684648 3.962630 17 H 2.815910 3.719790 3.976365 3.715144 5.039503 18 H 2.550564 2.779852 2.698859 2.097610 3.723058 19 O 1.424291 2.608594 4.177965 4.315219 4.838763 16 17 18 19 16 C 0.000000 17 H 1.082497 0.000000 18 H 1.083707 1.802004 0.000000 19 O 3.050854 3.188008 3.624600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487710 0.8073823 0.6867354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6966243801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= -0.012930 0.005898 0.008277 Rot= 0.999984 -0.005555 0.000731 -0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553513844193E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-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=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=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 0.000046623 -0.000016410 -0.000108937 2 6 -0.000057555 -0.000033352 0.000012448 3 6 0.000328789 0.000115141 0.000099690 4 6 0.000457380 -0.000007320 0.000170635 5 6 0.000118275 0.000089337 0.000045889 6 6 0.000065036 -0.000141440 -0.000078448 7 1 -0.000004617 -0.000004909 -0.000012514 8 1 -0.000001957 -0.000008035 -0.000010324 9 1 0.000019662 -0.000000841 -0.000011353 10 1 -0.000004371 -0.000016267 -0.000018413 11 16 -0.001142237 -0.000569055 -0.001545307 12 8 -0.001655089 -0.000092750 -0.000827962 13 6 0.000872336 0.000835814 0.000967899 14 1 0.000151806 0.000060398 -0.000106643 15 1 0.000210584 0.000091767 0.000213055 16 6 0.000637682 0.000098118 0.001203262 17 1 0.000088044 0.000017186 0.000129193 18 1 0.000075928 -0.000054078 -0.000002368 19 8 -0.000206317 -0.000363303 -0.000119803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655089 RMS 0.000468546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 17 Maximum DWI gradient std dev = 0.070059154 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556221 -1.164291 -0.212241 2 6 0 1.470582 -1.394541 0.559578 3 6 0 0.532261 -0.325786 0.907137 4 6 0 0.808648 1.015294 0.377358 5 6 0 1.983260 1.183542 -0.479113 6 6 0 2.820850 0.158186 -0.749046 7 1 0 3.260131 -1.958811 -0.460000 8 1 0 1.255916 -2.386513 0.956372 9 1 0 2.157664 2.181466 -0.882686 10 1 0 3.702926 0.284280 -1.373296 11 16 0 -2.033758 -0.272102 -0.283465 12 8 0 -1.757521 1.132631 -0.444312 13 6 0 -0.054964 2.048551 0.567949 14 1 0 -0.847713 2.052734 1.307354 15 1 0 0.031836 2.986496 0.033896 16 6 0 -0.614041 -0.609639 1.593851 17 1 0 -0.850559 -1.614339 1.919353 18 1 0 -1.204513 0.143494 2.101639 19 8 0 -1.779527 -1.378842 -1.140788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351789 0.000000 3 C 2.460186 1.464063 0.000000 4 C 2.855211 2.505727 1.468180 0.000000 5 C 2.431425 2.826346 2.511008 1.463408 0.000000 6 C 1.451596 2.438582 2.866149 2.460158 1.351213 7 H 1.090016 2.135516 3.460796 3.944140 3.391924 8 H 2.133137 1.089740 2.184650 3.479597 3.915985 9 H 3.435468 3.916636 3.483061 2.183463 1.090477 10 H 2.182049 3.396735 3.952932 3.460638 2.136700 11 S 4.676428 3.775048 2.829288 3.189569 4.277103 12 O 4.892655 4.220787 3.032572 2.697060 3.741289 13 C 4.212997 3.765932 2.469283 1.360063 2.449273 14 H 4.923940 4.221062 2.778823 2.164418 3.458521 15 H 4.864375 4.641101 3.461819 2.146402 2.705897 16 C 3.690551 2.455900 1.366073 2.478771 3.776063 17 H 4.043809 2.699073 2.144095 3.470690 4.648797 18 H 4.605156 3.449585 2.159501 2.790340 4.231298 19 O 4.439250 3.668064 3.263018 3.838660 4.600238 6 7 8 9 10 6 C 0.000000 7 H 2.181328 0.000000 8 H 3.439906 2.491167 0.000000 9 H 2.133387 4.305345 5.006168 0.000000 10 H 1.087956 2.462039 4.306779 2.495566 0.000000 11 S 4.895827 5.558904 4.102424 4.893575 5.865734 12 O 4.690829 5.893563 4.840154 4.076873 5.603498 13 C 3.684870 5.301461 4.641020 2.649100 4.582884 14 H 4.612640 6.007530 4.924972 3.720906 5.569707 15 H 4.048572 5.926372 5.587357 2.450987 4.770646 16 C 4.228143 4.587786 2.657141 4.648209 5.314062 17 H 4.872519 4.762117 2.441480 5.595442 5.931317 18 H 4.932562 5.560101 3.710294 4.935966 6.014811 19 O 4.866146 5.118397 3.824577 5.314497 5.733875 11 12 13 14 15 11 S 0.000000 12 O 1.440643 0.000000 13 C 3.166380 2.182265 0.000000 14 H 3.056513 2.177768 1.084061 0.000000 15 H 3.871158 2.620553 1.082815 1.807545 0.000000 16 C 2.377781 2.914989 2.903621 2.687919 3.972758 17 H 2.837951 3.735684 3.984473 3.717792 5.049877 18 H 2.559119 2.786769 2.702390 2.098426 3.726498 19 O 1.422852 2.606349 4.200110 4.317104 4.870020 16 17 18 19 16 C 0.000000 17 H 1.082273 0.000000 18 H 1.083381 1.802357 0.000000 19 O 3.070551 3.206697 3.627876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396372 0.8037575 0.6844236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3044912767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000392 0.000184 0.000271 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585205009895E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-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=8.49D-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=2.25D-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 0.000010765 -0.000095279 -0.000141592 2 6 0.000001021 -0.000061790 -0.000033118 3 6 0.000348447 0.000140408 0.000271695 4 6 0.000533579 0.000215998 0.000315958 5 6 0.000306155 0.000087119 0.000047973 6 6 0.000084094 -0.000131958 -0.000138769 7 1 -0.000008886 -0.000011006 -0.000022779 8 1 -0.000003571 -0.000008956 -0.000014294 9 1 0.000035828 0.000000201 -0.000008023 10 1 -0.000005688 -0.000024953 -0.000028911 11 16 -0.001773734 -0.000645747 -0.002449367 12 8 -0.002651232 -0.000390711 -0.001227699 13 6 0.001668055 0.001155074 0.001449807 14 1 0.000111459 0.000059204 -0.000097257 15 1 0.000288704 0.000115622 0.000298438 16 6 0.001196419 0.000187005 0.001785358 17 1 0.000126121 0.000025229 0.000192027 18 1 0.000063267 -0.000022383 0.000004519 19 8 -0.000330803 -0.000593077 -0.000203967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651232 RMS 0.000734217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039813791 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555886 -1.165533 -0.213118 2 6 0 1.471223 -1.395142 0.558921 3 6 0 0.533692 -0.325190 0.910281 4 6 0 0.811710 1.018628 0.380132 5 6 0 1.986514 1.183907 -0.478950 6 6 0 2.821391 0.157746 -0.750253 7 1 0 3.259171 -1.960096 -0.462311 8 1 0 1.255519 -2.387182 0.955122 9 1 0 2.161307 2.181614 -0.882991 10 1 0 3.702594 0.281949 -1.376218 11 16 0 -2.039088 -0.273541 -0.290907 12 8 0 -1.773725 1.129240 -0.451426 13 6 0 -0.039651 2.056684 0.579439 14 1 0 -0.846589 2.054985 1.302820 15 1 0 0.057096 3.000169 0.057353 16 6 0 -0.602869 -0.607970 1.607678 17 1 0 -0.839905 -1.611569 1.935541 18 1 0 -1.202912 0.146186 2.101919 19 8 0 -1.781542 -1.382526 -1.142100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351021 0.000000 3 C 2.461193 1.465338 0.000000 4 C 2.857386 2.508627 1.471121 0.000000 5 C 2.432020 2.827401 2.513569 1.464754 0.000000 6 C 1.452609 2.438924 2.867780 2.461241 1.350419 7 H 1.089971 2.135146 3.461960 3.946210 3.391856 8 H 2.132643 1.089792 2.185145 3.482402 3.917091 9 H 3.436250 3.917717 3.485544 2.183901 1.090513 10 H 2.182418 3.396530 3.954572 3.461889 2.136246 11 S 4.681398 3.781862 2.839844 3.201100 4.285439 12 O 4.905946 4.233556 3.048571 2.718123 3.760737 13 C 4.212795 3.768059 2.472145 1.357239 2.446891 14 H 4.924087 4.222441 2.779297 2.162254 3.458316 15 H 4.865201 4.644361 3.465926 2.144792 2.703532 16 C 3.688348 2.453852 1.363121 2.480670 3.777532 17 H 4.043152 2.698747 2.143058 3.473480 4.651140 18 H 4.605276 3.450729 2.158238 2.790056 4.232044 19 O 4.441101 3.670710 3.269638 3.848076 4.607016 6 7 8 9 10 6 C 0.000000 7 H 2.181700 0.000000 8 H 3.440482 2.491213 0.000000 9 H 2.132925 4.305350 5.007295 0.000000 10 H 1.088016 2.461426 4.306691 2.495509 0.000000 11 S 4.901149 5.562859 4.107859 4.901190 5.869701 12 O 4.706186 5.905434 4.849734 4.096122 5.618115 13 C 3.682337 5.301131 4.643980 2.645472 4.580249 14 H 4.611799 6.007814 4.926723 3.720381 5.569198 15 H 4.046347 5.926852 5.591580 2.445809 4.767967 16 C 4.227495 4.585679 2.654248 4.650362 5.313436 17 H 4.873300 4.761679 2.440000 5.598180 5.931902 18 H 4.932548 5.560745 3.711736 4.936661 6.014970 19 O 4.869597 5.119032 3.825103 5.321305 5.735943 11 12 13 14 15 11 S 0.000000 12 O 1.436655 0.000000 13 C 3.191426 2.220326 0.000000 14 H 3.063340 2.189512 1.083712 0.000000 15 H 3.902878 2.666672 1.082635 1.805881 0.000000 16 C 2.403995 2.937466 2.911163 2.691406 3.982176 17 H 2.861019 3.752554 3.991929 3.720752 5.059677 18 H 2.569237 2.794959 2.705758 2.099772 3.730026 19 O 1.421516 2.605007 4.222091 4.320677 4.901765 16 17 18 19 16 C 0.000000 17 H 1.082077 0.000000 18 H 1.083087 1.802542 0.000000 19 O 3.090386 3.226610 3.632552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305084 0.8000332 0.6820333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9046767231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627792715380E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-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=2.27D-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 -0.000008194 -0.000141145 -0.000187500 2 6 0.000033736 -0.000057055 -0.000050291 3 6 0.000400519 0.000183360 0.000373707 4 6 0.000631936 0.000321396 0.000415511 5 6 0.000442990 0.000089824 0.000092549 6 6 0.000109783 -0.000149538 -0.000178186 7 1 -0.000014651 -0.000016806 -0.000032450 8 1 -0.000005941 -0.000007814 -0.000017038 9 1 0.000049101 0.000000942 -0.000002280 10 1 -0.000006988 -0.000031129 -0.000037611 11 16 -0.002191205 -0.000768183 -0.003007954 12 8 -0.003221372 -0.000469872 -0.001405465 13 6 0.002031396 0.001286260 0.001705506 14 1 0.000110414 0.000065030 -0.000081702 15 1 0.000332966 0.000126406 0.000346661 16 6 0.001493338 0.000303446 0.002086843 17 1 0.000153158 0.000040129 0.000229949 18 1 0.000070874 -0.000003386 0.000018837 19 8 -0.000411860 -0.000771865 -0.000269085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221372 RMS 0.000887808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022576394 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555537 -1.166807 -0.214249 2 6 0 1.471868 -1.395566 0.558336 3 6 0 0.535565 -0.324286 0.913437 4 6 0 0.815259 1.021826 0.383103 5 6 0 1.990076 1.184307 -0.478416 6 6 0 2.822066 0.157121 -0.751515 7 1 0 3.257850 -1.961651 -0.465091 8 1 0 1.254985 -2.387674 0.953846 9 1 0 2.165478 2.181808 -0.882772 10 1 0 3.702237 0.279476 -1.379389 11 16 0 -2.044629 -0.275188 -0.298537 12 8 0 -1.790108 1.126268 -0.458248 13 6 0 -0.024867 2.064417 0.590792 14 1 0 -0.844250 2.057789 1.299541 15 1 0 0.082257 3.013300 0.080982 16 6 0 -0.591846 -0.605732 1.621328 17 1 0 -0.828676 -1.608119 1.952426 18 1 0 -1.200259 0.149293 2.103213 19 8 0 -1.783646 -1.386522 -1.143532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350391 0.000000 3 C 2.462073 1.466425 0.000000 4 C 2.859285 2.511100 1.473601 0.000000 5 C 2.432543 2.828274 2.515692 1.465882 0.000000 6 C 1.453436 2.439176 2.869129 2.462184 1.349778 7 H 1.089928 2.134850 3.462967 3.948015 3.391825 8 H 2.132228 1.089837 2.185582 3.484795 3.918006 9 H 3.436901 3.918608 3.487619 2.184282 1.090541 10 H 2.182706 3.396334 3.955931 3.462962 2.135876 11 S 4.686536 3.788830 2.851087 3.213385 4.294337 12 O 4.919589 4.246596 3.065025 2.739839 3.780684 13 C 4.212764 3.769980 2.474689 1.354969 2.444953 14 H 4.924239 4.223677 2.779792 2.160335 3.457963 15 H 4.865960 4.647255 3.469574 2.143487 2.701466 16 C 3.686484 2.452082 1.360653 2.482355 3.778820 17 H 4.042540 2.698364 2.142167 3.475903 4.653170 18 H 4.605297 3.451594 2.157066 2.789697 4.232529 19 O 4.443012 3.673529 3.276921 3.858117 4.614382 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440927 2.491254 0.000000 9 H 2.132533 4.305344 5.008226 0.000000 10 H 1.088070 2.460908 4.306590 2.495421 0.000000 11 S 4.906812 5.566703 4.113212 4.909497 5.873871 12 O 4.722013 5.917531 4.859463 4.115950 5.633064 13 C 3.680298 5.300976 4.646605 2.642495 4.578092 14 H 4.610992 6.008082 4.928329 3.719722 5.568627 15 H 4.044424 5.927286 5.595328 2.441313 4.765578 16 C 4.226952 4.583865 2.651722 4.652282 5.312912 17 H 4.873939 4.761204 2.438546 5.600611 5.932383 18 H 4.932407 5.561206 3.712879 4.937146 6.014976 19 O 4.873305 5.119350 3.825517 5.328842 5.738126 11 12 13 14 15 11 S 0.000000 12 O 1.433307 0.000000 13 C 3.216224 2.257584 0.000000 14 H 3.072059 2.202771 1.083401 0.000000 15 H 3.934696 2.712454 1.082479 1.804523 0.000000 16 C 2.430169 2.959779 2.917733 2.694735 3.990547 17 H 2.884802 3.769956 3.998459 3.723624 5.068492 18 H 2.580998 2.804191 2.708628 2.101187 3.733203 19 O 1.420279 2.604567 4.243838 4.326008 4.933504 16 17 18 19 16 C 0.000000 17 H 1.081894 0.000000 18 H 1.082794 1.802584 0.000000 19 O 3.110382 3.247465 3.638739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214467 0.7962003 0.6795600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4987792995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675896777130E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025794 -0.000170648 -0.000232172 2 6 0.000054535 -0.000037890 -0.000054257 3 6 0.000451623 0.000226407 0.000434783 4 6 0.000711449 0.000375702 0.000482860 5 6 0.000546466 0.000091214 0.000148013 6 6 0.000133486 -0.000166832 -0.000201012 7 1 -0.000020882 -0.000021727 -0.000041064 8 1 -0.000008167 -0.000005411 -0.000018057 9 1 0.000060196 0.000001992 0.000005825 10 1 -0.000007472 -0.000034868 -0.000043012 11 16 -0.002422865 -0.000857024 -0.003294186 12 8 -0.003499950 -0.000481503 -0.001436553 13 6 0.002163606 0.001291210 0.001794954 14 1 0.000110142 0.000068502 -0.000058606 15 1 0.000345224 0.000122639 0.000362628 16 6 0.001622831 0.000414812 0.002183754 17 1 0.000167086 0.000053541 0.000247745 18 1 0.000078488 0.000013710 0.000033490 19 8 -0.000460001 -0.000883827 -0.000315134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499950 RMS 0.000959390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015869816 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06274 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555138 -1.168129 -0.215648 2 6 0 1.472523 -1.395820 0.557819 3 6 0 0.537861 -0.323081 0.916654 4 6 0 0.819295 1.024937 0.386287 5 6 0 1.993991 1.184748 -0.477506 6 6 0 2.822884 0.156334 -0.752825 7 1 0 3.256127 -1.963485 -0.468383 8 1 0 1.254322 -2.387981 0.952575 9 1 0 2.170251 2.182085 -0.881953 10 1 0 3.701897 0.276865 -1.382755 11 16 0 -2.050362 -0.277025 -0.306320 12 8 0 -1.806692 1.123592 -0.464763 13 6 0 -0.010554 2.071738 0.601977 14 1 0 -0.840820 2.060985 1.297479 15 1 0 0.106953 3.025714 0.104403 16 6 0 -0.580977 -0.602915 1.634725 17 1 0 -0.817106 -1.603989 1.969710 18 1 0 -1.196669 0.152902 2.105364 19 8 0 -1.785842 -1.390766 -1.145091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349870 0.000000 3 C 2.462848 1.467353 0.000000 4 C 2.860947 2.513204 1.475686 0.000000 5 C 2.433000 2.828985 2.517449 1.466829 0.000000 6 C 1.454115 2.439353 2.870249 2.463009 1.349259 7 H 1.089886 2.134614 3.463845 3.949592 3.391820 8 H 2.131878 1.089876 2.185960 3.486824 3.918755 9 H 3.437446 3.919333 3.489347 2.184606 1.090562 10 H 2.182934 3.396146 3.957063 3.463887 2.135573 11 S 4.691793 3.795940 2.862985 3.226413 4.303821 12 O 4.933519 4.259854 3.081900 2.762214 3.801196 13 C 4.212840 3.771660 2.476881 1.353131 2.443406 14 H 4.924353 4.224706 2.780208 2.158622 3.457530 15 H 4.866658 4.649766 3.472731 2.142428 2.699756 16 C 3.684910 2.450568 1.358576 2.483800 3.779910 17 H 4.042003 2.697993 2.141398 3.477972 4.654910 18 H 4.605244 3.452248 2.155964 2.789226 4.232757 19 O 4.444945 3.676530 3.284866 3.868783 4.622346 6 7 8 9 10 6 C 0.000000 7 H 2.182256 0.000000 8 H 3.441267 2.491293 0.000000 9 H 2.132198 4.305336 5.008984 0.000000 10 H 1.088119 2.460478 4.306482 2.495317 0.000000 11 S 4.912809 5.570389 4.118482 4.918551 5.878264 12 O 4.738306 5.929772 4.869271 4.136488 5.648382 13 C 3.678672 5.300934 4.648863 2.640101 4.576355 14 H 4.610224 6.008294 4.929693 3.719024 5.568035 15 H 4.042828 5.927688 5.598566 2.437582 4.763553 16 C 4.226479 4.582311 2.649549 4.653939 5.312457 17 H 4.874470 4.760751 2.437215 5.602735 5.932791 18 H 4.932145 5.561534 3.713808 4.937387 6.014839 19 O 4.877268 5.119315 3.825864 5.337151 5.740449 11 12 13 14 15 11 S 0.000000 12 O 1.430456 0.000000 13 C 3.240757 2.294129 0.000000 14 H 3.082443 2.217457 1.083134 0.000000 15 H 3.966205 2.757545 1.082339 1.803443 0.000000 16 C 2.456208 2.981787 2.923306 2.697705 3.997759 17 H 2.908963 3.787563 4.004021 3.726190 5.076160 18 H 2.594195 2.814235 2.710899 2.102400 3.735816 19 O 1.419130 2.604857 4.265305 4.332875 4.964797 16 17 18 19 16 C 0.000000 17 H 1.081721 0.000000 18 H 1.082514 1.802536 0.000000 19 O 3.130462 3.268930 3.646299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125195 0.7922695 0.6770108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0893130681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725900495763E-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=8.54D-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 -0.000043964 -0.000188768 -0.000272297 2 6 0.000066725 -0.000013810 -0.000050312 3 6 0.000495676 0.000264352 0.000469462 4 6 0.000771869 0.000397629 0.000525207 5 6 0.000623449 0.000092745 0.000203960 6 6 0.000154167 -0.000179995 -0.000210586 7 1 -0.000027071 -0.000025591 -0.000048449 8 1 -0.000009982 -0.000002576 -0.000017770 9 1 0.000069431 0.000003309 0.000014896 10 1 -0.000007094 -0.000036748 -0.000045440 11 16 -0.002518876 -0.000914910 -0.003380777 12 8 -0.003583072 -0.000465224 -0.001379764 13 6 0.002151559 0.001223588 0.001776546 14 1 0.000110638 0.000069267 -0.000034786 15 1 0.000335487 0.000111345 0.000355109 16 6 0.001640192 0.000510172 0.002146876 17 1 0.000170084 0.000064429 0.000249725 18 1 0.000084657 0.000028057 0.000045436 19 8 -0.000483875 -0.000937273 -0.000347034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583072 RMS 0.000975638 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= -0.0002773040 Current lowest Hessian eigenvalue = 0.0000113556 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012440811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32845 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554655 -1.169514 -0.217325 2 6 0 1.473188 -1.395914 0.557372 3 6 0 0.540566 -0.321584 0.919977 4 6 0 0.823821 1.028002 0.389694 5 6 0 1.998298 1.185245 -0.476217 6 6 0 2.823851 0.155406 -0.754171 7 1 0 3.253958 -1.965605 -0.472232 8 1 0 1.253538 -2.388108 0.951334 9 1 0 2.175698 2.182474 -0.880470 10 1 0 3.701618 0.274121 -1.386256 11 16 0 -2.056274 -0.279043 -0.314211 12 8 0 -1.823500 1.121110 -0.470964 13 6 0 0.003334 2.078654 0.612954 14 1 0 -0.836394 2.064452 1.296579 15 1 0 0.130901 3.037312 0.127282 16 6 0 -0.570276 -0.599524 1.647805 17 1 0 -0.805417 -1.599200 1.987109 18 1 0 -1.192241 0.157070 2.108232 19 8 0 -1.788130 -1.395196 -1.146791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463533 1.468145 0.000000 4 C 2.862400 2.514988 1.477436 0.000000 5 C 2.433402 2.829563 2.518903 1.467625 0.000000 6 C 1.454677 2.439473 2.871181 2.463731 1.348838 7 H 1.089846 2.134426 3.464613 3.950970 3.391836 8 H 2.131582 1.089909 2.186283 3.488539 3.919365 9 H 3.437905 3.919920 3.490784 2.184879 1.090577 10 H 2.183118 3.395969 3.958007 3.464686 2.135325 11 S 4.697125 3.803177 2.875518 3.240184 4.313924 12 O 4.947679 4.273293 3.099176 2.785267 3.822340 13 C 4.212979 3.773086 2.478714 1.351633 2.442203 14 H 4.924393 4.225486 2.780471 2.157077 3.457064 15 H 4.867311 4.651903 3.475395 2.141570 2.698432 16 C 3.683584 2.449291 1.356818 2.484993 3.780799 17 H 4.041564 2.697687 2.140735 3.479705 4.656386 18 H 4.605135 3.452744 2.154920 2.788620 4.232737 19 O 4.446867 3.679724 3.293478 3.880073 4.630916 6 7 8 9 10 6 C 0.000000 7 H 2.182469 0.000000 8 H 3.441525 2.491331 0.000000 9 H 2.131914 4.305330 5.009602 0.000000 10 H 1.088163 2.460124 4.306377 2.495208 0.000000 11 S 4.919139 5.573870 4.123665 4.928418 5.882906 12 O 4.755067 5.942087 4.879109 4.157857 5.664104 13 C 3.677394 5.300963 4.650749 2.638231 4.574984 14 H 4.609493 6.008413 4.930750 3.718356 5.567445 15 H 4.041574 5.928075 5.601299 2.434647 4.761936 16 C 4.226051 4.580993 2.647716 4.655326 5.312048 17 H 4.874920 4.760371 2.436083 5.604562 5.933151 18 H 4.931770 5.561765 3.714589 4.937370 6.014566 19 O 4.881484 5.118892 3.826192 5.346269 5.742935 11 12 13 14 15 11 S 0.000000 12 O 1.428000 0.000000 13 C 3.265019 2.330041 0.000000 14 H 3.094304 2.233491 1.082907 0.000000 15 H 3.997106 2.801680 1.082209 1.802601 0.000000 16 C 2.482016 3.003387 2.927897 2.700175 4.003775 17 H 2.933178 3.805089 4.008614 3.728289 5.082607 18 H 2.608635 2.824909 2.712515 2.103215 3.737735 19 O 1.418058 2.605723 4.286453 4.341086 4.995305 16 17 18 19 16 C 0.000000 17 H 1.081560 0.000000 18 H 1.082251 1.802439 0.000000 19 O 3.150561 3.290695 3.655104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037766 0.7882497 0.6743892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6780887569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775452758370E-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 -0.000062948 -0.000198835 -0.000305491 2 6 0.000072924 0.000009677 -0.000042385 3 6 0.000529017 0.000294034 0.000486708 4 6 0.000812886 0.000400421 0.000548123 5 6 0.000679062 0.000094497 0.000254195 6 6 0.000171170 -0.000187181 -0.000209554 7 1 -0.000032866 -0.000028316 -0.000054472 8 1 -0.000011330 0.000000208 -0.000016631 9 1 0.000076916 0.000004720 0.000023903 10 1 -0.000005976 -0.000037217 -0.000045383 11 16 -0.002519210 -0.000946084 -0.003323393 12 8 -0.003537576 -0.000442447 -0.001275036 13 6 0.002056101 0.001119314 0.001689266 14 1 0.000110026 0.000067610 -0.000013102 15 1 0.000312223 0.000097250 0.000331727 16 6 0.001586106 0.000583160 0.002026833 17 1 0.000164678 0.000072141 0.000240055 18 1 0.000088390 0.000039658 0.000053845 19 8 -0.000489591 -0.000942610 -0.000369209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537576 RMS 0.000955573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010546733 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59416 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554059 -1.170969 -0.219290 2 6 0 1.473864 -1.395861 0.556992 3 6 0 0.543671 -0.319805 0.923435 4 6 0 0.828841 1.031056 0.393331 5 6 0 2.003035 1.185806 -0.474545 6 6 0 2.824979 0.154356 -0.755536 7 1 0 3.251308 -1.968013 -0.476673 8 1 0 1.252637 -2.388059 0.950141 9 1 0 2.181885 2.183001 -0.878273 10 1 0 3.701444 0.271251 -1.389830 11 16 0 -2.062354 -0.281241 -0.322157 12 8 0 -1.840546 1.118737 -0.476856 13 6 0 0.016844 2.085189 0.623677 14 1 0 -0.831070 2.068109 1.296747 15 1 0 0.153912 3.048059 0.149330 16 6 0 -0.559761 -0.595582 1.660510 17 1 0 -0.793812 -1.593796 2.004358 18 1 0 -1.187071 0.161820 2.111694 19 8 0 -1.790507 -1.399747 -1.148651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464135 1.468821 0.000000 4 C 2.863668 2.516498 1.478904 0.000000 5 C 2.433757 2.830035 2.520111 1.468294 0.000000 6 C 1.455144 2.439552 2.871957 2.464359 1.348495 7 H 1.089808 2.134275 3.465284 3.952172 3.391868 8 H 2.131332 1.089938 2.186554 3.489983 3.919865 9 H 3.438297 3.920399 3.491981 2.185104 1.090587 10 H 2.183267 3.395805 3.958797 3.465374 2.135123 11 S 4.702495 3.810527 2.888659 3.254697 4.324677 12 O 4.962020 4.286882 3.116843 2.809010 3.844167 13 C 4.213148 3.774263 2.480201 1.350406 2.441298 14 H 4.924337 4.225997 2.780541 2.155677 3.456600 15 H 4.867934 4.653696 3.477594 2.140880 2.697492 16 C 3.682471 2.448230 1.355321 2.485942 3.781498 17 H 4.041241 2.697480 2.140165 3.481128 4.657628 18 H 4.604983 3.453121 2.153925 2.787875 4.232488 19 O 4.448742 3.683117 3.302757 3.891978 4.640093 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441724 2.491370 0.000000 9 H 2.131674 4.305329 5.010108 0.000000 10 H 1.088202 2.459834 4.306280 2.495102 0.000000 11 S 4.925807 5.577102 4.128751 4.939161 5.887829 12 O 4.772296 5.954410 4.888938 4.180161 5.680264 13 C 3.676407 5.301035 4.652280 2.636821 4.573932 14 H 4.608797 6.008420 4.931471 3.717769 5.566873 15 H 4.040656 5.928467 5.603559 2.432482 4.760742 16 C 4.225654 4.579887 2.646202 4.656454 5.311670 17 H 4.875315 4.760100 2.435196 5.606115 5.933484 18 H 4.931289 5.561928 3.715274 4.937098 6.014169 19 O 4.885947 5.118044 3.826541 5.356219 5.745600 11 12 13 14 15 11 S 0.000000 12 O 1.425857 0.000000 13 C 3.289021 2.365397 0.000000 14 H 3.107468 2.250781 1.082715 0.000000 15 H 4.027204 2.844689 1.082087 1.801959 0.000000 16 C 2.507501 3.024505 2.931558 2.702070 4.008630 17 H 2.957139 3.822291 4.012278 3.729833 5.087841 18 H 2.624129 2.836073 2.713477 2.103525 3.738915 19 O 1.417056 2.607024 4.307255 4.350462 5.024788 16 17 18 19 16 C 0.000000 17 H 1.081408 0.000000 18 H 1.082009 1.802321 0.000000 19 O 3.170616 3.312480 3.665035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952559 0.7841497 0.6716971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2664578857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823086170396E-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=6.42D-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 -0.000081746 -0.000202901 -0.000330362 2 6 0.000074778 0.000029939 -0.000033279 3 6 0.000550389 0.000314490 0.000491238 4 6 0.000835594 0.000391988 0.000555644 5 6 0.000716877 0.000096085 0.000295893 6 6 0.000184443 -0.000188354 -0.000200147 7 1 -0.000038006 -0.000029901 -0.000059012 8 1 -0.000012278 0.000002680 -0.000015076 9 1 0.000082694 0.000006000 0.000032123 10 1 -0.000004334 -0.000036637 -0.000043422 11 16 -0.002455208 -0.000956627 -0.003165363 12 8 -0.003409982 -0.000421710 -0.001148753 13 6 0.001916459 0.001002108 0.001560507 14 1 0.000107832 0.000064364 0.000004761 15 1 0.000282156 0.000083251 0.000299109 16 6 0.001488931 0.000631577 0.001859843 17 1 0.000153507 0.000076522 0.000222643 18 1 0.000089576 0.000048450 0.000058866 19 8 -0.000481683 -0.000911324 -0.000385214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409982 RMS 0.000912647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009167008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85987 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553328 -1.172500 -0.221543 2 6 0 1.474546 -1.395673 0.556675 3 6 0 0.547161 -0.317755 0.927049 4 6 0 0.834349 1.034126 0.397197 5 6 0 2.008229 1.186443 -0.472486 6 6 0 2.826277 0.153199 -0.756898 7 1 0 3.248148 -1.970705 -0.481729 8 1 0 1.251618 -2.387844 0.948998 9 1 0 2.188864 2.183681 -0.875325 10 1 0 3.701415 0.268264 -1.393416 11 16 0 -2.068596 -0.283624 -0.330095 12 8 0 -1.857841 1.116396 -0.482447 13 6 0 0.030020 2.091385 0.634093 14 1 0 -0.824946 2.071913 1.297856 15 1 0 0.175891 3.057976 0.170323 16 6 0 -0.549454 -0.591129 1.672790 17 1 0 -0.782463 -1.587841 2.021220 18 1 0 -1.181248 0.167147 2.115647 19 8 0 -1.792964 -1.404351 -1.150699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464662 1.469397 0.000000 4 C 2.864773 2.517778 1.480136 0.000000 5 C 2.434074 2.830426 2.521117 1.468858 0.000000 6 C 1.455535 2.439601 2.872603 2.464903 1.348216 7 H 1.089773 2.134154 3.465867 3.953220 3.391912 8 H 2.131121 1.089963 2.186781 3.491200 3.920281 9 H 3.438635 3.920797 3.492982 2.185291 1.090592 10 H 2.183390 3.395657 3.959457 3.465964 2.134958 11 S 4.707872 3.817966 2.902371 3.269940 4.336113 12 O 4.976497 4.300589 3.134885 2.833449 3.866718 13 C 4.213328 3.775211 2.481373 1.349393 2.440645 14 H 4.924177 4.226247 2.780412 2.154402 3.456161 15 H 4.868541 4.655186 3.479373 2.140329 2.696906 16 C 3.681540 2.447361 1.354041 2.486664 3.782025 17 H 4.041039 2.697390 2.139680 3.482276 4.658668 18 H 4.604798 3.453410 2.152973 2.786998 4.232040 19 O 4.450544 3.686709 3.312690 3.904475 4.649867 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441879 2.491409 0.000000 9 H 2.131474 4.305337 5.010532 0.000000 10 H 1.088238 2.459594 4.306195 2.495006 0.000000 11 S 4.932824 5.580054 4.133719 4.950842 5.893069 12 O 4.789994 5.966685 4.898721 4.203483 5.696887 13 C 3.675659 5.301130 4.653489 2.635804 4.573150 14 H 4.608135 6.008309 4.931861 3.717291 5.566331 15 H 4.040052 5.928876 5.605397 2.431015 4.759948 16 C 4.225277 4.578970 2.644980 4.657343 5.311314 17 H 4.875671 4.759955 2.434574 5.607418 5.933804 18 H 4.930717 5.562043 3.715896 4.936596 6.013664 19 O 4.890648 5.116747 3.826940 5.367007 5.748457 11 12 13 14 15 11 S 0.000000 12 O 1.423969 0.000000 13 C 3.312781 2.400268 0.000000 14 H 3.121770 2.269221 1.082556 0.000000 15 H 4.056406 2.886504 1.081970 1.801478 0.000000 16 C 2.532568 3.045089 2.934376 2.703380 4.012418 17 H 2.980571 3.838970 4.015091 3.730799 5.091942 18 H 2.640499 2.847621 2.713829 2.103300 3.739386 19 O 1.416118 2.608627 4.327692 4.360836 5.053103 16 17 18 19 16 C 0.000000 17 H 1.081264 0.000000 18 H 1.081789 1.802201 0.000000 19 O 3.190570 3.334045 3.675978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869859 0.7799786 0.6689351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8554242878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867947738118E-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=5.92D-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=5.75D-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 -0.000098920 -0.000202184 -0.000346212 2 6 0.000073205 0.000046053 -0.000025059 3 6 0.000559624 0.000326061 0.000485316 4 6 0.000841723 0.000377055 0.000550747 5 6 0.000739594 0.000096959 0.000328120 6 6 0.000194324 -0.000184376 -0.000184297 7 1 -0.000042286 -0.000030398 -0.000061955 8 1 -0.000012940 0.000004730 -0.000013466 9 1 0.000086815 0.000006952 0.000039128 10 1 -0.000002358 -0.000035309 -0.000040102 11 16 -0.002350338 -0.000952082 -0.002940999 12 8 -0.003232833 -0.000405664 -0.001017420 13 6 0.001757988 0.000886689 0.001409779 14 1 0.000104104 0.000060387 0.000018119 15 1 0.000250133 0.000070798 0.000262448 16 6 0.001368508 0.000656216 0.001671248 17 1 0.000138935 0.000077793 0.000200810 18 1 0.000088502 0.000054516 0.000061055 19 8 -0.000463781 -0.000854194 -0.000397259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232833 RMS 0.000856370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008097433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12559 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552446 -1.174105 -0.224077 2 6 0 1.475224 -1.395360 0.556409 3 6 0 0.551012 -0.315448 0.930819 4 6 0 0.840335 1.037235 0.401283 5 6 0 2.013903 1.187161 -0.470038 6 6 0 2.827760 0.151952 -0.758229 7 1 0 3.244468 -1.973669 -0.487396 8 1 0 1.250471 -2.387474 0.947896 9 1 0 2.196674 2.184524 -0.871608 10 1 0 3.701575 0.265168 -1.396948 11 16 0 -2.074995 -0.286199 -0.337958 12 8 0 -1.875390 1.114026 -0.487753 13 6 0 0.042909 2.097293 0.644144 14 1 0 -0.818118 2.075856 1.299752 15 1 0 0.196830 3.067123 0.190100 16 6 0 -0.539375 -0.586215 1.684603 17 1 0 -0.771508 -1.581414 2.037498 18 1 0 -1.174857 0.173017 2.120002 19 8 0 -1.795492 -1.408944 -1.152963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865733 2.518863 1.481171 0.000000 5 C 2.434359 2.830757 2.521961 1.469333 0.000000 6 C 1.455866 2.439632 2.873139 2.465371 1.347989 7 H 1.089740 2.134056 3.466372 3.954131 3.391967 8 H 2.130944 1.089984 2.186968 3.492225 3.920636 9 H 3.438933 3.921134 3.493823 2.185446 1.090594 10 H 2.183491 3.395526 3.960008 3.466470 2.134823 11 S 4.713233 3.825466 2.916602 3.285895 4.348256 12 O 4.991072 4.314384 3.153279 2.858573 3.890021 13 C 4.213506 3.775957 2.482271 1.348552 2.440197 14 H 4.923921 4.226265 2.780101 2.153240 3.455760 15 H 4.869136 4.656418 3.480789 2.139892 2.696626 16 C 3.680765 2.446660 1.352941 2.487188 3.782403 17 H 4.040952 2.697414 2.139268 3.483183 4.659534 18 H 4.604589 3.453630 2.152064 2.786013 4.231429 19 O 4.452252 3.690491 3.323246 3.917532 4.660219 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442004 2.491450 0.000000 9 H 2.131307 4.305352 5.010894 0.000000 10 H 1.088270 2.459395 4.306125 2.494921 0.000000 11 S 4.940204 5.582704 4.138539 4.963508 5.898663 12 O 4.808156 5.978863 4.908421 4.227885 5.713994 13 C 3.675105 5.301236 4.654418 2.635113 4.572590 14 H 4.607506 6.008090 4.931955 3.716931 5.565824 15 H 4.039720 5.929307 5.606874 2.430140 4.759507 16 C 4.224916 4.578218 2.644016 4.658022 5.310976 17 H 4.876000 4.759939 2.434207 5.608501 5.934118 18 H 4.930071 5.562124 3.716472 4.935900 6.013071 19 O 4.895576 5.114987 3.827403 5.378621 5.751515 11 12 13 14 15 11 S 0.000000 12 O 1.422291 0.000000 13 C 3.336327 2.434722 0.000000 14 H 3.137059 2.288692 1.082426 0.000000 15 H 4.084703 2.927143 1.081858 1.801126 0.000000 16 C 2.557126 3.065108 2.936465 2.704151 4.015273 17 H 3.003240 3.854976 4.017163 3.731229 5.095042 18 H 2.657573 2.859480 2.713659 2.102586 3.739237 19 O 1.415242 2.610415 4.347759 4.372059 5.080191 16 17 18 19 16 C 0.000000 17 H 1.081130 0.000000 18 H 1.081593 1.802090 0.000000 19 O 3.210373 3.355194 3.687829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789891 0.7757459 0.6661033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4457593212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909605999993E-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=6.72D-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 -0.000113112 -0.000197556 -0.000352892 2 6 0.000068729 0.000058027 -0.000019231 3 6 0.000557210 0.000329712 0.000470217 4 6 0.000833373 0.000358524 0.000535699 5 6 0.000749506 0.000096621 0.000350899 6 6 0.000201432 -0.000176390 -0.000163655 7 1 -0.000045553 -0.000029905 -0.000063244 8 1 -0.000013472 0.000006340 -0.000012081 9 1 0.000089362 0.000007443 0.000044696 10 1 -0.000000200 -0.000033471 -0.000035886 11 16 -0.002221641 -0.000936788 -0.002677510 12 8 -0.003028930 -0.000394156 -0.000890580 13 6 0.001596658 0.000781181 0.001251067 14 1 0.000099189 0.000056339 0.000026998 15 1 0.000219276 0.000060380 0.000225524 16 6 0.001238544 0.000660007 0.001478213 17 1 0.000122890 0.000076465 0.000177164 18 1 0.000085639 0.000058064 0.000061067 19 8 -0.000438899 -0.000780837 -0.000406463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028930 RMS 0.000793426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007245515 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39130 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.551410 -1.175782 -0.226871 2 6 0 1.475884 -1.394935 0.556177 3 6 0 0.555191 -0.312898 0.934729 4 6 0 0.846777 1.040401 0.405569 5 6 0 2.020070 1.187962 -0.467204 6 6 0 2.829443 0.150631 -0.759498 7 1 0 3.240275 -1.976885 -0.493641 8 1 0 1.249176 -2.386962 0.946806 9 1 0 2.205342 2.185526 -0.867119 10 1 0 3.701965 0.261977 -1.400359 11 16 0 -2.081548 -0.288974 -0.345678 12 8 0 -1.893191 1.111574 -0.492785 13 6 0 0.055557 2.102974 0.653781 14 1 0 -0.810678 2.079957 1.302260 15 1 0 0.216794 3.075586 0.208566 16 6 0 -0.529545 -0.580901 1.695917 17 1 0 -0.761047 -1.574602 2.053034 18 1 0 -1.167980 0.179381 2.124685 19 8 0 -1.798076 -1.413466 -1.155471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465517 1.470300 0.000000 4 C 2.866570 2.519786 1.482043 0.000000 5 C 2.434618 2.831043 2.522671 1.469736 0.000000 6 C 1.456148 2.439651 2.873584 2.465772 1.347803 7 H 1.089710 2.133977 3.466810 3.954925 3.392028 8 H 2.130795 1.090003 2.187122 3.493091 3.920942 9 H 3.439197 3.921426 3.494535 2.185577 1.090593 10 H 2.183576 3.395412 3.960468 3.466903 2.134712 11 S 4.718564 3.832991 2.931281 3.302529 4.361122 12 O 5.005715 4.328230 3.171985 2.884359 3.914090 13 C 4.213677 3.776536 2.482943 1.347850 2.439912 14 H 4.923588 4.226095 2.779646 2.152182 3.455401 15 H 4.869720 4.657435 3.481904 2.139548 2.696590 16 C 3.680120 2.446101 1.351993 2.487545 3.782659 17 H 4.040965 2.697540 2.138921 3.483888 4.660254 18 H 4.604362 3.453797 2.151199 2.784953 4.230696 19 O 4.453855 3.694442 3.334374 3.931101 4.671122 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442107 2.491491 0.000000 9 H 2.131169 4.305373 5.011210 0.000000 10 H 1.088300 2.459227 4.306070 2.494848 0.000000 11 S 4.947962 5.585046 4.143163 4.977196 5.904653 12 O 4.826781 5.990914 4.917992 4.253407 5.731603 13 C 3.674703 5.301345 4.655118 2.634678 4.572204 14 H 4.606910 6.007783 4.931807 3.716683 5.565353 15 H 4.039609 5.929756 5.608052 2.429738 4.759354 16 C 4.224571 4.577607 2.643270 4.658528 5.310654 17 H 4.876308 4.760038 2.434064 5.609396 5.934427 18 H 4.929374 5.562179 3.717010 4.935059 6.012414 19 O 4.900727 5.112773 3.827925 5.391034 5.754784 11 12 13 14 15 11 S 0.000000 12 O 1.420793 0.000000 13 C 3.359695 2.468827 0.000000 14 H 3.153196 2.309066 1.082321 0.000000 15 H 4.112156 2.966694 1.081752 1.800873 0.000000 16 C 2.581093 3.084544 2.937954 2.704471 4.017354 17 H 3.024959 3.870204 4.018621 3.731209 5.097302 18 H 2.675193 2.871596 2.713081 2.101484 3.738598 19 O 1.414427 2.612284 4.367459 4.383994 5.106064 16 17 18 19 16 C 0.000000 17 H 1.081003 0.000000 18 H 1.081420 1.801995 0.000000 19 O 3.229977 3.375781 3.700488 0.000000 Symmetry turned 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 0.7714615 0.6632017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0380840357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947912685854E-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=1.73D-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 -0.000123301 -0.000189716 -0.000350791 2 6 0.000061607 0.000066286 -0.000016757 3 6 0.000544211 0.000326748 0.000446979 4 6 0.000812919 0.000338195 0.000512423 5 6 0.000748646 0.000094772 0.000364699 6 6 0.000206536 -0.000165561 -0.000139592 7 1 -0.000047720 -0.000028565 -0.000062907 8 1 -0.000014001 0.000007539 -0.000011123 9 1 0.000090447 0.000007405 0.000048761 10 1 0.000002050 -0.000031318 -0.000031125 11 16 -0.002081005 -0.000913942 -0.002396404 12 8 -0.002814159 -0.000385975 -0.000773031 13 6 0.001442017 0.000689029 0.001094250 14 1 0.000093517 0.000052606 0.000031938 15 1 0.000191302 0.000051924 0.000190816 16 6 0.001108267 0.000647112 0.001291779 17 1 0.000106793 0.000073200 0.000153599 18 1 0.000081512 0.000059459 0.000059508 19 8 -0.000409636 -0.000699197 -0.000413022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814159 RMS 0.000728454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574843 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65702 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550226 -1.177520 -0.229893 2 6 0 1.476505 -1.394407 0.555947 3 6 0 0.559653 -0.310124 0.938742 4 6 0 0.853644 1.043633 0.410023 5 6 0 2.026736 1.188842 -0.463994 6 6 0 2.831346 0.149251 -0.760667 7 1 0 3.235598 -1.980326 -0.500402 8 1 0 1.247702 -2.386323 0.945683 9 1 0 2.214874 2.186678 -0.861879 10 1 0 3.702634 0.258705 -1.403575 11 16 0 -2.088249 -0.291957 -0.353187 12 8 0 -1.911240 1.108995 -0.497554 13 6 0 0.068015 2.108490 0.662960 14 1 0 -0.802712 2.084251 1.305208 15 1 0 0.235897 3.083467 0.225686 16 6 0 -0.519981 -0.575245 1.706707 17 1 0 -0.751145 -1.567489 2.067717 18 1 0 -1.160690 0.186178 2.129637 19 8 0 -1.800703 -1.417864 -1.158249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465859 1.470652 0.000000 4 C 2.867299 2.520573 1.482779 0.000000 5 C 2.434854 2.831291 2.523272 1.470080 0.000000 6 C 1.456389 2.439661 2.873952 2.466118 1.347650 7 H 1.089682 2.133913 3.467187 3.955617 3.392094 8 H 2.130670 1.090020 2.187249 3.493825 3.921211 9 H 3.439432 3.921682 3.495141 2.185688 1.090589 10 H 2.183647 3.395314 3.960852 3.467275 2.134620 11 S 4.723863 3.840494 2.946320 3.319794 4.374717 12 O 5.020406 4.342085 3.190950 2.910765 3.938928 13 C 4.213837 3.776980 2.483437 1.347260 2.439747 14 H 4.923198 4.225788 2.779095 2.151223 3.455085 15 H 4.870286 4.658276 3.482777 2.139279 2.696733 16 C 3.679583 2.445655 1.351174 2.487771 3.782818 17 H 4.041057 2.697745 2.138631 3.484431 4.660852 18 H 4.604124 3.453917 2.150379 2.783854 4.229887 19 O 4.455356 3.698528 3.346004 3.945124 4.682541 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442193 2.491531 0.000000 9 H 2.131054 4.305400 5.011491 0.000000 10 H 1.088327 2.459086 4.306028 2.494784 0.000000 11 S 4.956119 5.587093 4.147530 4.991920 5.911081 12 O 4.845870 6.002821 4.927383 4.280064 5.749735 13 C 3.674415 5.301454 4.655635 2.634435 4.571950 14 H 4.606348 6.007409 4.931480 3.716528 5.564914 15 H 4.039663 5.930212 5.608989 2.429687 4.759417 16 C 4.224242 4.577113 2.642700 4.658893 5.310349 17 H 4.876596 4.760230 2.434099 5.610131 5.934729 18 H 4.928648 5.562211 3.717508 4.934126 6.011720 19 O 4.906098 5.110132 3.828474 5.404203 5.758280 11 12 13 14 15 11 S 0.000000 12 O 1.419451 0.000000 13 C 3.382924 2.502645 0.000000 14 H 3.170054 2.330216 1.082236 0.000000 15 H 4.138869 3.005298 1.081653 1.800697 0.000000 16 C 2.604396 3.103391 2.938976 2.704452 4.018825 17 H 3.045588 3.884586 4.019600 3.730856 5.098894 18 H 2.693212 2.883929 2.712220 2.100122 3.737615 19 O 1.413674 2.614145 4.386807 4.396523 5.130789 16 17 18 19 16 C 0.000000 17 H 1.080885 0.000000 18 H 1.081269 1.801918 0.000000 19 O 3.249342 3.395706 3.713860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638881 0.7671352 0.6602304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6329412669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982903374529E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128931 -0.000179300 -0.000340828 2 6 0.000052057 0.000071372 -0.000018028 3 6 0.000522221 0.000318536 0.000416842 4 6 0.000782889 0.000317142 0.000482648 5 6 0.000738843 0.000091371 0.000370259 6 6 0.000210430 -0.000152970 -0.000113250 7 1 -0.000048761 -0.000026555 -0.000061080 8 1 -0.000014625 0.000008384 -0.000010707 9 1 0.000090215 0.000006847 0.000051358 10 1 0.000004354 -0.000029001 -0.000026072 11 16 -0.001936461 -0.000885677 -0.002114140 12 8 -0.002599366 -0.000379657 -0.000666529 13 6 0.001299131 0.000610656 0.000946019 14 1 0.000087494 0.000049329 0.000033763 15 1 0.000166917 0.000045110 0.000159720 16 6 0.000983610 0.000622158 0.001118452 17 1 0.000091573 0.000068690 0.000131364 18 1 0.000076575 0.000059156 0.000056890 19 8 -0.000378166 -0.000615592 -0.000416680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599366 RMS 0.000664569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92273 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548910 -1.179306 -0.233101 2 6 0 1.477057 -1.393786 0.555683 3 6 0 0.564346 -0.307145 0.942809 4 6 0 0.860901 1.046938 0.414604 5 6 0 2.033896 1.189796 -0.460425 6 6 0 2.833494 0.147825 -0.761692 7 1 0 3.230485 -1.983958 -0.507589 8 1 0 1.246002 -2.385573 0.944460 9 1 0 2.225260 2.187961 -0.855925 10 1 0 3.703636 0.255367 -1.406516 11 16 0 -2.095091 -0.295154 -0.360428 12 8 0 -1.929533 1.106258 -0.502066 13 6 0 0.080331 2.113900 0.671649 14 1 0 -0.794294 2.088779 1.308431 15 1 0 0.254280 3.090869 0.241478 16 6 0 -0.510697 -0.569305 1.716956 17 1 0 -0.741838 -1.560150 2.081478 18 1 0 -1.153056 0.193348 2.134803 19 8 0 -1.803360 -1.422092 -1.161316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466155 1.470951 0.000000 4 C 2.867937 2.521248 1.483404 0.000000 5 C 2.435069 2.831509 2.523782 1.470375 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 1.089657 2.133860 3.467514 3.956224 3.392163 8 H 2.130563 1.090034 2.187355 3.494451 3.921447 9 H 3.439643 3.921908 3.495659 2.185785 1.090584 10 H 2.183708 3.395230 3.961173 3.467594 2.134544 11 S 4.729132 3.847921 2.961617 3.337630 4.389034 12 O 5.035136 4.355905 3.210109 2.937741 3.964528 13 C 4.213984 3.777321 2.483799 1.346762 2.439668 14 H 4.922775 4.225391 2.778495 2.150355 3.454805 15 H 4.870826 4.658975 3.483462 2.139069 2.696995 16 C 3.679133 2.445300 1.350463 2.487899 3.782906 17 H 4.041205 2.698003 2.138388 3.484845 4.661349 18 H 4.603878 3.453999 2.149607 2.782754 4.229040 19 O 4.456768 3.702705 3.358047 3.959535 4.694438 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442266 2.491568 0.000000 9 H 2.130958 4.305430 5.011741 0.000000 10 H 1.088352 2.458967 4.305998 2.494728 0.000000 11 S 4.964695 5.588871 4.151565 5.007676 5.917991 12 O 4.865431 6.014586 4.936531 4.307853 5.768417 13 C 3.674211 5.301558 4.656015 2.634330 4.571790 14 H 4.605817 6.006993 4.931035 3.716447 5.564505 15 H 4.039827 5.930664 5.609734 2.429877 4.759624 16 C 4.223930 4.576711 2.642266 4.659152 5.310063 17 H 4.876863 4.760486 2.434264 5.610734 5.935018 18 H 4.927913 5.562223 3.717960 4.933148 6.011010 19 O 4.911696 5.107117 3.828994 5.418074 5.762031 11 12 13 14 15 11 S 0.000000 12 O 1.418248 0.000000 13 C 3.406051 2.536237 0.000000 14 H 3.187523 2.352023 1.082169 0.000000 15 H 4.164971 3.043119 1.081561 1.800578 0.000000 16 C 2.626974 3.121645 2.939654 2.704206 4.019838 17 H 3.065030 3.898082 4.020226 3.730286 5.099983 18 H 2.711502 2.896445 2.711195 2.098633 3.736429 19 O 1.412982 2.615929 4.405825 4.409544 5.154467 16 17 18 19 16 C 0.000000 17 H 1.080775 0.000000 18 H 1.081138 1.801859 0.000000 19 O 3.268436 3.414908 3.727860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568169 0.7627772 0.6571902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2308432065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101472676432E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129904 -0.000166954 -0.000324333 2 6 0.000040382 0.000073840 -0.000022900 3 6 0.000493195 0.000306388 0.000381361 4 6 0.000745775 0.000296070 0.000448067 5 6 0.000721769 0.000086583 0.000368508 6 6 0.000213786 -0.000139525 -0.000085608 7 1 -0.000048721 -0.000024074 -0.000058013 8 1 -0.000015406 0.000008941 -0.000010867 9 1 0.000088831 0.000005834 0.000052596 10 1 0.000006693 -0.000026640 -0.000020919 11 16 -0.001793194 -0.000853413 -0.001842796 12 8 -0.002391654 -0.000373960 -0.000571064 13 6 0.001170097 0.000544703 0.000810491 14 1 0.000081442 0.000046486 0.000033358 15 1 0.000146150 0.000039571 0.000132813 16 6 0.000868010 0.000589551 0.000961494 17 1 0.000077759 0.000063555 0.000111171 18 1 0.000071260 0.000057620 0.000053599 19 8 -0.000346270 -0.000534576 -0.000416957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391654 RMS 0.000603756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744383 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18845 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547487 -1.181126 -0.236444 2 6 0 1.477509 -1.393084 0.555338 3 6 0 0.569211 -0.303980 0.946867 4 6 0 0.868504 1.050317 0.419263 5 6 0 2.041541 1.190814 -0.456523 6 6 0 2.835917 0.146369 -0.762528 7 1 0 3.225003 -1.987742 -0.515092 8 1 0 1.244021 -2.384731 0.943056 9 1 0 2.236474 2.189349 -0.849318 10 1 0 3.705032 0.251979 -1.409094 11 16 0 -2.102065 -0.298568 -0.367350 12 8 0 -1.948061 1.103339 -0.506315 13 6 0 0.092550 2.119255 0.679832 14 1 0 -0.785482 2.093575 1.311793 15 1 0 0.272091 3.097888 0.256000 16 6 0 -0.501700 -0.563128 1.726656 17 1 0 -0.733139 -1.552645 2.094281 18 1 0 -1.145133 0.200837 2.140137 19 8 0 -1.806035 -1.426119 -1.164680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466411 1.471207 0.000000 4 C 2.868496 2.521828 1.483935 0.000000 5 C 2.435264 2.831700 2.524216 1.470631 0.000000 6 C 1.456777 2.439664 2.874509 2.466671 1.347419 7 H 1.089635 2.133816 3.467797 3.956755 3.392231 8 H 2.130471 1.090048 2.187443 3.494986 3.921655 9 H 3.439832 3.922106 3.496103 2.185871 1.090578 10 H 2.183760 3.395156 3.961441 3.467870 2.134480 11 S 4.734383 3.855214 2.977065 3.355970 4.404053 12 O 5.049907 4.369642 3.229388 2.965222 3.990872 13 C 4.214118 3.777584 2.484066 1.346340 2.439646 14 H 4.922335 4.224944 2.777883 2.149574 3.454559 15 H 4.871333 4.659556 3.484003 2.138903 2.697327 16 C 3.678753 2.445012 1.349844 2.487959 3.782943 17 H 4.041387 2.698290 2.138186 3.485163 4.661761 18 H 4.603629 3.454045 2.148885 2.781682 4.228189 19 O 4.458116 3.706915 3.370404 3.974263 4.706768 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442327 2.491603 0.000000 9 H 2.130876 4.305460 5.011963 0.000000 10 H 1.088376 2.458865 4.305975 2.494677 0.000000 11 S 4.973712 5.590420 4.155182 5.024435 5.925429 12 O 4.885477 6.026230 4.945371 4.336750 5.787684 13 C 3.674065 5.301654 4.656293 2.634317 4.571691 14 H 4.605318 6.006551 4.930525 3.716422 5.564119 15 H 4.040058 5.931096 5.610329 2.430220 4.759918 16 C 4.223638 4.576383 2.641933 4.659332 5.309795 17 H 4.877107 4.760780 2.434512 5.611229 5.935290 18 H 4.927189 5.562213 3.718363 4.932168 6.010304 19 O 4.917536 5.103796 3.829404 5.432581 5.766074 11 12 13 14 15 11 S 0.000000 12 O 1.417170 0.000000 13 C 3.429110 2.569655 0.000000 14 H 3.205506 2.374379 1.082115 0.000000 15 H 4.190596 3.080329 1.081476 1.800501 0.000000 16 C 2.648778 3.139305 2.940094 2.703834 4.020524 17 H 3.083229 3.910676 4.020607 3.729605 5.100708 18 H 2.729948 2.909108 2.710106 2.097131 3.735156 19 O 1.412352 2.617589 4.424537 4.422973 5.177217 16 17 18 19 16 C 0.000000 17 H 1.080674 0.000000 18 H 1.081025 1.801817 0.000000 19 O 3.287228 3.433358 3.742405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500870 0.7583971 0.6540822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8323044077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104359511462E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126589 -0.000153323 -0.000302928 2 6 0.000027109 0.000074199 -0.000030772 3 6 0.000459194 0.000291512 0.000342314 4 6 0.000703924 0.000275413 0.000410320 5 6 0.000698956 0.000080742 0.000360613 6 6 0.000217024 -0.000125983 -0.000057593 7 1 -0.000047700 -0.000021320 -0.000054004 8 1 -0.000016342 0.000009282 -0.000011555 9 1 0.000086481 0.000004472 0.000052658 10 1 0.000009059 -0.000024327 -0.000015798 11 16 -0.001654437 -0.000818070 -0.001590522 12 8 -0.002195324 -0.000367953 -0.000485773 13 6 0.001055096 0.000489085 0.000689686 14 1 0.000075564 0.000043965 0.000031512 15 1 0.000128675 0.000034979 0.000110111 16 6 0.000763160 0.000552978 0.000821948 17 1 0.000065557 0.000058283 0.000093313 18 1 0.000065889 0.000055266 0.000049920 19 8 -0.000315296 -0.000459200 -0.000413450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195324 RMS 0.000547159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45416 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545989 -1.182962 -0.239866 2 6 0 1.477827 -1.392312 0.554862 3 6 0 0.574188 -0.300650 0.950851 4 6 0 0.876408 1.053766 0.423943 5 6 0 2.049650 1.191883 -0.452321 6 6 0 2.838648 0.144895 -0.763125 7 1 0 3.219230 -1.991638 -0.522792 8 1 0 1.241698 -2.383815 0.941379 9 1 0 2.248472 2.190815 -0.842129 10 1 0 3.706888 0.248561 -1.411217 11 16 0 -2.109159 -0.302199 -0.373919 12 8 0 -1.966820 1.100221 -0.510293 13 6 0 0.104710 2.124596 0.687504 14 1 0 -0.776328 2.098664 1.315182 15 1 0 0.289470 3.104607 0.269339 16 6 0 -0.492998 -0.556753 1.735802 17 1 0 -0.725047 -1.545019 2.106122 18 1 0 -1.136971 0.208606 2.145595 19 8 0 -1.808720 -1.429921 -1.168342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466633 1.471426 0.000000 4 C 2.868988 2.522328 1.484389 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874718 2.466894 1.347331 7 H 1.089614 2.133780 3.468041 3.957222 3.392298 8 H 2.130391 1.090060 2.187518 3.495445 3.921837 9 H 3.440000 3.922279 3.496484 2.185950 1.090571 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 S 4.739632 3.862311 2.992552 3.374734 4.419742 12 O 5.064730 4.383248 3.248707 2.993141 4.017934 13 C 4.214237 3.777788 2.484266 1.345979 2.439662 14 H 4.921893 4.224478 2.777290 2.148873 3.454342 15 H 4.871798 4.660042 3.484437 2.138773 2.697692 16 C 3.678429 2.444775 1.349304 2.487974 3.782945 17 H 4.041586 2.698588 2.138017 3.485408 4.662104 18 H 4.603377 3.454061 2.148214 2.780661 4.227359 19 O 4.459433 3.711096 3.382970 3.989233 4.719488 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012158 0.000000 10 H 1.088398 2.458780 4.305958 2.494631 0.000000 11 S 4.983189 5.591789 4.158290 5.042151 5.933441 12 O 4.906026 6.037786 4.953831 4.366714 5.807577 13 C 3.673957 5.301739 4.656497 2.634365 4.571632 14 H 4.604849 6.006097 4.929987 3.716437 5.563754 15 H 4.040320 5.931499 5.610807 2.430652 4.760253 16 C 4.223365 4.576109 2.641672 4.659454 5.309548 17 H 4.877326 4.761090 2.434808 5.611635 5.935541 18 H 4.926486 5.562180 3.718716 4.931215 6.009616 19 O 4.923645 5.100249 3.829607 5.447655 5.770461 11 12 13 14 15 11 S 0.000000 12 O 1.416206 0.000000 13 C 3.452125 2.602940 0.000000 14 H 3.223917 2.397190 1.082072 0.000000 15 H 4.215866 3.117087 1.081398 1.800454 0.000000 16 C 2.669774 3.156367 2.940376 2.703412 4.020986 17 H 3.100157 3.922361 4.020827 3.728893 5.101180 18 H 2.748458 2.921877 2.709026 2.095703 3.733885 19 O 1.411783 2.619092 4.442969 4.436738 5.199161 16 17 18 19 16 C 0.000000 17 H 1.080581 0.000000 18 H 1.080928 1.801788 0.000000 19 O 3.305692 3.451045 3.757419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437149 0.7540040 0.6509083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4378556553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106975034512E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119631 -0.000139019 -0.000278313 2 6 0.000012871 0.000072955 -0.000040748 3 6 0.000422294 0.000274889 0.000301547 4 6 0.000659390 0.000255452 0.000371037 5 6 0.000671827 0.000074251 0.000347898 6 6 0.000220307 -0.000112953 -0.000030066 7 1 -0.000045855 -0.000018477 -0.000049406 8 1 -0.000017383 0.000009496 -0.000012661 9 1 0.000083359 0.000002896 0.000051752 10 1 0.000011399 -0.000022132 -0.000010849 11 16 -0.001522136 -0.000780351 -0.001362120 12 8 -0.002012598 -0.000361119 -0.000409545 13 6 0.000953193 0.000441691 0.000583996 14 1 0.000069990 0.000041646 0.000028848 15 1 0.000114002 0.000031076 0.000091290 16 6 0.000669488 0.000515164 0.000699432 17 1 0.000054990 0.000053204 0.000077830 18 1 0.000060682 0.000052422 0.000046051 19 8 -0.000286189 -0.000391092 -0.000405974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012598 RMS 0.000495312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71988 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544452 -1.184798 -0.243314 2 6 0 1.477976 -1.391479 0.554206 3 6 0 0.579220 -0.297176 0.954692 4 6 0 0.884568 1.057279 0.428589 5 6 0 2.058202 1.192991 -0.447857 6 6 0 2.841720 0.143416 -0.763438 7 1 0 3.213251 -1.995606 -0.530568 8 1 0 1.238970 -2.382844 0.939339 9 1 0 2.261202 2.192327 -0.834441 10 1 0 3.709269 0.245128 -1.412797 11 16 0 -2.116358 -0.306039 -0.380109 12 8 0 -1.985799 1.096897 -0.513979 13 6 0 0.116842 2.129951 0.694669 14 1 0 -0.766874 2.104055 1.318513 15 1 0 0.306538 3.111098 0.281593 16 6 0 -0.484592 -0.550208 1.744392 17 1 0 -0.717551 -1.537301 2.117013 18 1 0 -1.128611 0.216621 2.151136 19 8 0 -1.811409 -1.433489 -1.172290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466825 1.471615 0.000000 4 C 2.869421 2.522762 1.484779 0.000000 5 C 2.435603 2.832010 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 1.089594 2.133748 3.468253 3.957632 3.392363 8 H 2.130320 1.090071 2.187582 3.495842 3.921996 9 H 3.440151 3.922429 3.496810 2.186024 1.090563 10 H 2.183845 3.395033 3.961856 3.468318 2.134379 11 S 4.744900 3.869155 3.007975 3.393845 4.436061 12 O 5.079623 4.396678 3.267990 3.021425 4.045684 13 C 4.214340 3.777947 2.484421 1.345669 2.439700 14 H 4.921457 4.224012 2.776733 2.148246 3.454150 15 H 4.872218 4.660449 3.484788 2.138668 2.698066 16 C 3.678149 2.444576 1.348832 2.487960 3.782922 17 H 4.041789 2.698883 2.137877 3.485599 4.662388 18 H 4.603124 3.454050 2.147592 2.779704 4.226563 19 O 4.460759 3.715187 3.395640 4.004376 4.732557 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442419 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305944 2.494590 0.000000 11 S 4.993144 5.593032 4.160804 5.060759 5.942067 12 O 4.927098 6.049295 4.961842 4.397691 5.828138 13 C 3.673874 5.301808 4.656646 2.634454 4.571597 14 H 4.604408 6.005640 4.929447 3.716483 5.563409 15 H 4.040590 5.931864 5.611190 2.431128 4.760601 16 C 4.223112 4.575878 2.641464 4.659534 5.309319 17 H 4.877522 4.761400 2.435125 5.611967 5.935768 18 H 4.925812 5.562126 3.719020 4.930305 6.008952 19 O 4.930051 5.096567 3.829500 5.463227 5.775248 11 12 13 14 15 11 S 0.000000 12 O 1.415344 0.000000 13 C 3.475108 2.636120 0.000000 14 H 3.242681 2.420366 1.082038 0.000000 15 H 4.240884 3.153529 1.081326 1.800431 0.000000 16 C 2.689941 3.172825 2.940560 2.702992 4.021296 17 H 3.115812 3.933138 4.020946 3.728204 5.101484 18 H 2.766951 2.934705 2.708003 2.094402 3.732672 19 O 1.411271 2.620427 4.461142 4.450772 5.220416 16 17 18 19 16 C 0.000000 17 H 1.080495 0.000000 18 H 1.080846 1.801771 0.000000 19 O 3.323802 3.467971 3.772829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377163 0.7496067 0.6476709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0480411382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109344158246E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109905 -0.000124580 -0.000252130 2 6 -0.000001550 0.000070576 -0.000051771 3 6 0.000384312 0.000257371 0.000260767 4 6 0.000613896 0.000236348 0.000331684 5 6 0.000641676 0.000067519 0.000331790 6 6 0.000223503 -0.000100882 -0.000003858 7 1 -0.000043370 -0.000015689 -0.000044535 8 1 -0.000018446 0.000009659 -0.000014048 9 1 0.000079666 0.000001232 0.000050127 10 1 0.000013647 -0.000020108 -0.000006179 11 16 -0.001397443 -0.000740753 -0.001159624 12 8 -0.001844196 -0.000353224 -0.000341320 13 6 0.000862927 0.000400658 0.000492677 14 1 0.000064756 0.000039431 0.000025789 15 1 0.000101629 0.000027679 0.000075852 16 6 0.000586661 0.000477886 0.000592784 17 1 0.000045947 0.000048500 0.000064575 18 1 0.000055776 0.000049316 0.000042122 19 8 -0.000259488 -0.000330939 -0.000394703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844196 RMS 0.000448322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667251 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98559 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542913 -1.186621 -0.246736 2 6 0 1.477930 -1.390596 0.553325 3 6 0 0.584256 -0.293578 0.958330 4 6 0 0.892940 1.060846 0.433151 5 6 0 2.067170 1.194126 -0.443166 6 6 0 2.845163 0.141943 -0.763422 7 1 0 3.207148 -1.999610 -0.538314 8 1 0 1.235784 -2.381835 0.936849 9 1 0 2.274606 2.193858 -0.826330 10 1 0 3.712237 0.241695 -1.413752 11 16 0 -2.123647 -0.310080 -0.385910 12 8 0 -2.004990 1.093368 -0.517349 13 6 0 0.128965 2.135336 0.701335 14 1 0 -0.757160 2.109743 1.321716 15 1 0 0.323390 3.117413 0.292864 16 6 0 -0.476484 -0.543517 1.752427 17 1 0 -0.710635 -1.529510 2.126981 18 1 0 -1.120086 0.224859 2.156716 19 8 0 -1.814101 -1.436817 -1.176506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466991 1.471778 0.000000 4 C 2.869803 2.523138 1.485114 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957991 3.392426 8 H 2.130257 1.090082 2.187639 3.496185 3.922134 9 H 3.440284 3.922557 3.497089 2.186095 1.090555 10 H 2.183880 3.394981 3.962014 3.468500 2.134340 11 S 4.750208 3.875698 3.023242 3.413223 4.452961 12 O 5.094605 4.409892 3.287163 3.050000 4.074082 13 C 4.214426 3.778070 2.484545 1.345403 2.439754 14 H 4.921030 4.223556 2.776220 2.147687 3.453984 15 H 4.872593 4.660789 3.485077 2.138583 2.698434 16 C 3.677906 2.444406 1.348417 2.487929 3.782883 17 H 4.041989 2.699167 2.137760 3.485751 4.662622 18 H 4.602871 3.454019 2.147019 2.778817 4.225810 19 O 4.462134 3.719129 3.408318 4.019625 4.745936 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012476 0.000000 10 H 1.088437 2.458649 4.305932 2.494551 0.000000 11 S 5.003590 5.594203 4.162647 5.080188 5.951341 12 O 4.948711 6.060803 4.969340 4.429615 5.849407 13 C 3.673808 5.301860 4.656753 2.634570 4.571576 14 H 4.603995 6.005184 4.928917 3.716555 5.563083 15 H 4.040855 5.932187 5.611498 2.431624 4.760943 16 C 4.222877 4.575679 2.641295 4.659582 5.309108 17 H 4.877693 4.761702 2.435450 5.612235 5.935971 18 H 4.925169 5.562050 3.719281 4.929448 6.008317 19 O 4.936787 5.092835 3.828984 5.479229 5.780493 11 12 13 14 15 11 S 0.000000 12 O 1.414575 0.000000 13 C 3.498060 2.669205 0.000000 14 H 3.261720 2.443821 1.082010 0.000000 15 H 4.265728 3.189758 1.081261 1.800423 0.000000 16 C 2.709266 3.188668 2.940683 2.702606 4.021509 17 H 3.130212 3.943010 4.021007 3.727570 5.101675 18 H 2.785362 2.947539 2.707062 2.093258 3.731546 19 O 1.410815 2.621595 4.479071 4.465012 5.241081 16 17 18 19 16 C 0.000000 17 H 1.080417 0.000000 18 H 1.080776 1.801762 0.000000 19 O 3.341534 3.484143 3.788561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321061 0.7452132 0.6443732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6634077523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111491087806E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098365 -0.000110458 -0.000225782 2 6 -0.000015376 0.000067488 -0.000062839 3 6 0.000346755 0.000239596 0.000221434 4 6 0.000568794 0.000218225 0.000293504 5 6 0.000609682 0.000060888 0.000313680 6 6 0.000226310 -0.000090053 0.000020301 7 1 -0.000040448 -0.000013055 -0.000039668 8 1 -0.000019418 0.000009847 -0.000015554 9 1 0.000075595 -0.000000413 0.000048028 10 1 0.000015714 -0.000018285 -0.000001880 11 16 -0.001280982 -0.000699808 -0.000983037 12 8 -0.001689816 -0.000344254 -0.000280245 13 6 0.000782660 0.000364530 0.000414290 14 1 0.000059854 0.000037250 0.000022577 15 1 0.000091088 0.000024659 0.000063241 16 6 0.000513884 0.000442121 0.000500446 17 1 0.000038274 0.000044245 0.000053321 18 1 0.000051229 0.000046090 0.000038224 19 8 -0.000235435 -0.000278613 -0.000380043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689816 RMS 0.000406024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25130 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541407 -1.188417 -0.250090 2 6 0 1.477667 -1.389670 0.552183 3 6 0 0.589251 -0.289876 0.961711 4 6 0 0.901484 1.064460 0.437581 5 6 0 2.076528 1.195275 -0.438280 6 6 0 2.849003 0.140482 -0.763044 7 1 0 3.200998 -2.003620 -0.545936 8 1 0 1.232097 -2.380799 0.933841 9 1 0 2.288627 2.195385 -0.817866 10 1 0 3.715842 0.238275 -1.414014 11 16 0 -2.131011 -0.314306 -0.391320 12 8 0 -2.024377 1.089636 -0.520378 13 6 0 0.141088 2.140761 0.707513 14 1 0 -0.747229 2.115713 1.324733 15 1 0 0.340096 3.123593 0.303245 16 6 0 -0.468673 -0.536699 1.759909 17 1 0 -0.704281 -1.521660 2.136054 18 1 0 -1.111431 0.233299 2.162294 19 8 0 -1.816795 -1.439910 -1.180962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870138 2.523465 1.485404 0.000000 5 C 2.435881 2.832242 2.525399 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958305 3.392485 8 H 2.130201 1.090093 2.187690 3.496482 3.922255 9 H 3.440404 3.922666 3.497327 2.186162 1.090546 10 H 2.183911 3.394932 3.962145 3.468660 2.134306 11 S 4.755576 3.881902 3.038275 3.432797 4.470394 12 O 5.109693 4.422856 3.306159 3.078795 4.103086 13 C 4.214494 3.778163 2.484645 1.345173 2.439818 14 H 4.920616 4.223116 2.775755 2.147190 3.453841 15 H 4.872923 4.661071 3.485316 2.138512 2.698789 16 C 3.677691 2.444258 1.348051 2.487888 3.782831 17 H 4.042181 2.699438 2.137662 3.485873 4.662814 18 H 4.602619 3.453971 2.146492 2.778001 4.225099 19 O 4.463596 3.722874 3.420919 4.034921 4.759594 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442479 2.491701 0.000000 9 H 2.130645 4.305578 5.012603 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 S 5.014534 5.595356 4.163765 5.100362 5.961287 12 O 4.970876 6.072349 4.976273 4.462419 5.871415 13 C 3.673752 5.301893 4.656826 2.634708 4.571564 14 H 4.603611 6.004731 4.928402 3.716651 5.562779 15 H 4.041106 5.932468 5.611742 2.432125 4.761271 16 C 4.222658 4.575506 2.641157 4.659603 5.308911 17 H 4.877840 4.761991 2.435775 5.612447 5.936148 18 H 4.924556 5.561956 3.719507 4.928643 6.007710 19 O 4.943881 5.089132 3.827977 5.495607 5.786250 11 12 13 14 15 11 S 0.000000 12 O 1.413889 0.000000 13 C 3.520970 2.702188 0.000000 14 H 3.280958 2.467463 1.081987 0.000000 15 H 4.290448 3.225843 1.081201 1.800426 0.000000 16 C 2.727748 3.203887 2.940772 2.702270 4.021656 17 H 3.143387 3.951981 4.021034 3.727005 5.101793 18 H 2.803633 2.960323 2.706216 2.092279 3.730522 19 O 1.410408 2.622607 4.496760 4.479390 5.261236 16 17 18 19 16 C 0.000000 17 H 1.080345 0.000000 18 H 1.080717 1.801761 0.000000 19 O 3.358861 3.499567 3.804540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268966 0.7408307 0.6410192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2844880492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113438462805E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085936 -0.000096991 -0.000200358 2 6 -0.000027901 0.000064040 -0.000073121 3 6 0.000310772 0.000222051 0.000184654 4 6 0.000525086 0.000201123 0.000257455 5 6 0.000576875 0.000054599 0.000294797 6 6 0.000228326 -0.000080574 0.000041844 7 1 -0.000037277 -0.000010636 -0.000035006 8 1 -0.000020201 0.000010118 -0.000017039 9 1 0.000071321 -0.000001969 0.000045676 10 1 0.000017512 -0.000016676 0.000001986 11 16 -0.001173035 -0.000658013 -0.000830947 12 8 -0.001548520 -0.000334327 -0.000225649 13 6 0.000710780 0.000332216 0.000347069 14 1 0.000055248 0.000035071 0.000019343 15 1 0.000081990 0.000021931 0.000052926 16 6 0.000450153 0.000408305 0.000420769 17 1 0.000031789 0.000040438 0.000043805 18 1 0.000047056 0.000042826 0.000034418 19 8 -0.000214039 -0.000233533 -0.000362623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548520 RMS 0.000368085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208261 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51702 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539964 -1.190176 -0.253344 2 6 0 1.477175 -1.388708 0.550753 3 6 0 0.594170 -0.286085 0.964797 4 6 0 0.910164 1.068109 0.441845 5 6 0 2.086250 1.196431 -0.433223 6 6 0 2.853257 0.139041 -0.762278 7 1 0 3.194867 -2.007608 -0.553366 8 1 0 1.227887 -2.379742 0.930266 9 1 0 2.303213 2.196888 -0.809099 10 1 0 3.720121 0.234875 -1.413537 11 16 0 -2.138437 -0.318702 -0.396346 12 8 0 -2.043941 1.085710 -0.523037 13 6 0 0.153209 2.146224 0.713207 14 1 0 -0.737131 2.121937 1.327503 15 1 0 0.356701 3.129663 0.312813 16 6 0 -0.461156 -0.529772 1.766841 17 1 0 -0.698469 -1.513762 2.144267 18 1 0 -1.102677 0.241919 2.167826 19 8 0 -1.819494 -1.442774 -1.185629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870433 2.523749 1.485656 0.000000 5 C 2.436002 2.832335 2.525592 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467527 1.347089 7 H 1.089544 2.133678 3.468730 3.958579 3.392541 8 H 2.130152 1.090103 2.187736 3.496738 3.922360 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394888 3.962252 3.468800 2.134277 11 S 4.761024 3.887745 3.053017 3.452503 4.488314 12 O 5.124898 4.435542 3.324922 3.107740 4.132651 13 C 4.214545 3.778230 2.484728 1.344973 2.439889 14 H 4.920216 4.222691 2.775336 2.146748 3.453723 15 H 4.873210 4.661304 3.485514 2.138452 2.699129 16 C 3.677500 2.444129 1.347728 2.487842 3.782769 17 H 4.042362 2.699695 2.137581 3.485971 4.662967 18 H 4.602368 3.453911 2.146009 2.777252 4.224429 19 O 4.465180 3.726389 3.433371 4.050214 4.773505 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130605 4.305606 5.012710 0.000000 10 H 1.088473 2.458560 4.305911 2.494488 0.000000 11 S 5.025977 5.596534 4.164123 5.121212 5.971919 12 O 4.993593 6.083967 4.982601 4.496031 5.894177 13 C 3.673704 5.301907 4.656868 2.634862 4.571559 14 H 4.603255 6.004284 4.927902 3.716770 5.562499 15 H 4.041341 5.932707 5.611930 2.432625 4.761583 16 C 4.222451 4.575355 2.641044 4.659601 5.308726 17 H 4.877963 4.762266 2.436097 5.612610 5.936298 18 H 4.923973 5.561847 3.719703 4.927887 6.007128 19 O 4.951360 5.085529 3.826415 5.512316 5.792562 11 12 13 14 15 11 S 0.000000 12 O 1.413277 0.000000 13 C 3.543812 2.735043 0.000000 14 H 3.300308 2.491188 1.081968 0.000000 15 H 4.315071 3.261821 1.081146 1.800437 0.000000 16 C 2.745396 3.218467 2.940841 2.701989 4.021760 17 H 3.155375 3.960058 4.021043 3.726514 5.101862 18 H 2.821715 2.972996 2.705465 2.091467 3.729600 19 O 1.410047 2.623478 4.514204 4.493830 5.280941 16 17 18 19 16 C 0.000000 17 H 1.080279 0.000000 18 H 1.080669 1.801764 0.000000 19 O 3.375757 3.514249 3.820691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220979 0.7364652 0.6376133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9117832257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115206890503E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073403 -0.000084398 -0.000176608 2 6 -0.000038588 0.000060494 -0.000082037 3 6 0.000277140 0.000205067 0.000151163 4 6 0.000483437 0.000185048 0.000224152 5 6 0.000544083 0.000048791 0.000276097 6 6 0.000229206 -0.000072423 0.000060454 7 1 -0.000034027 -0.000008452 -0.000030692 8 1 -0.000020714 0.000010501 -0.000018393 9 1 0.000066983 -0.000003402 0.000043261 10 1 0.000018964 -0.000015280 0.000005377 11 16 -0.001073621 -0.000615868 -0.000701091 12 8 -0.001419041 -0.000323601 -0.000176998 13 6 0.000645853 0.000302928 0.000289242 14 1 0.000050887 0.000032877 0.000016124 15 1 0.000074013 0.000019436 0.000044427 16 6 0.000394428 0.000376536 0.000352174 17 1 0.000026326 0.000037044 0.000035773 18 1 0.000043241 0.000039574 0.000030749 19 8 -0.000195166 -0.000194871 -0.000343175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419041 RMS 0.000334088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621579 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78273 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538609 -1.191891 -0.256476 2 6 0 1.476452 -1.387712 0.549021 3 6 0 0.598989 -0.282223 0.967559 4 6 0 0.918951 1.071784 0.445916 5 6 0 2.096317 1.197585 -0.428011 6 6 0 2.857937 0.137623 -0.761108 7 1 0 3.188809 -2.011556 -0.560557 8 1 0 1.223146 -2.378669 0.926097 9 1 0 2.318322 2.198356 -0.800062 10 1 0 3.725095 0.231503 -1.412287 11 16 0 -2.145913 -0.323247 -0.401002 12 8 0 -2.063660 1.081599 -0.525300 13 6 0 0.165313 2.151717 0.718415 14 1 0 -0.726926 2.128382 1.329960 15 1 0 0.373227 3.135638 0.321628 16 6 0 -0.453931 -0.522753 1.773229 17 1 0 -0.693177 -1.505826 2.151650 18 1 0 -1.093853 0.250697 2.173271 19 8 0 -1.822202 -1.445417 -1.190476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870691 2.523996 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347049 7 H 1.089530 2.133661 3.468847 3.958816 3.392594 8 H 2.130108 1.090113 2.187779 3.496960 3.922451 9 H 3.440608 3.922837 3.497694 2.186290 1.090528 10 H 2.183964 3.394846 3.962338 3.468924 2.134252 11 S 4.766569 3.893220 3.067430 3.472286 4.506681 12 O 5.140224 4.447927 3.343402 3.136769 4.162731 13 C 4.214577 3.778272 2.484796 1.344799 2.439967 14 H 4.919828 4.222281 2.774960 2.146356 3.453628 15 H 4.873457 4.661491 3.485680 2.138400 2.699452 16 C 3.677328 2.444017 1.347442 2.487793 3.782696 17 H 4.042532 2.699937 2.137514 3.486051 4.663084 18 H 4.602120 3.453844 2.145567 2.776566 4.223795 19 O 4.466912 3.729652 3.445621 4.065464 4.787651 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442517 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305901 2.494462 0.000000 11 S 5.037916 5.597777 4.163714 5.142677 5.983242 12 O 5.016853 6.095677 4.988296 4.530387 5.917693 13 C 3.673662 5.301900 4.656881 2.635032 4.571560 14 H 4.602927 6.003842 4.927413 3.716910 5.562244 15 H 4.041558 5.932904 5.612069 2.433121 4.761877 16 C 4.222255 4.575221 2.640955 4.659576 5.308547 17 H 4.878062 4.762524 2.436417 5.612725 5.936420 18 H 4.923415 5.561726 3.719878 4.927171 6.006567 19 O 4.959241 5.082080 3.824263 5.529326 5.799462 11 12 13 14 15 11 S 0.000000 12 O 1.412730 0.000000 13 C 3.566554 2.767725 0.000000 14 H 3.319675 2.514876 1.081953 0.000000 15 H 4.339602 3.297693 1.081096 1.800454 0.000000 16 C 2.762225 3.232400 2.940899 2.701765 4.021835 17 H 3.166223 3.967247 4.021043 3.726095 5.101900 18 H 2.839564 2.985500 2.704807 2.090816 3.728778 19 O 1.409725 2.624228 4.531386 4.508245 5.300229 16 17 18 19 16 C 0.000000 17 H 1.080219 0.000000 18 H 1.080629 1.801772 0.000000 19 O 3.392200 3.528195 3.836938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177173 0.7321221 0.6341603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5457473667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116814755178E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061347 -0.000072772 -0.000154967 2 6 -0.000047130 0.000057024 -0.000089256 3 6 0.000246327 0.000188831 0.000121329 4 6 0.000444228 0.000169952 0.000193910 5 6 0.000511927 0.000043518 0.000258249 6 6 0.000228710 -0.000065490 0.000076041 7 1 -0.000030832 -0.000006500 -0.000026798 8 1 -0.000020911 0.000011006 -0.000019547 9 1 0.000062685 -0.000004709 0.000040918 10 1 0.000020024 -0.000014081 0.000008294 11 16 -0.000982556 -0.000573849 -0.000590838 12 8 -0.001300022 -0.000312236 -0.000133818 13 6 0.000586650 0.000276089 0.000239137 14 1 0.000046734 0.000030669 0.000012935 15 1 0.000066909 0.000017139 0.000037359 16 6 0.000345717 0.000346751 0.000293221 17 1 0.000021732 0.000034008 0.000029001 18 1 0.000039753 0.000036368 0.000027259 19 8 -0.000178598 -0.000161718 -0.000322429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300022 RMS 0.000303590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007141043 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04845 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537361 -1.193556 -0.259474 2 6 0 1.475504 -1.386684 0.546980 3 6 0 0.603691 -0.278302 0.969980 4 6 0 0.927817 1.075475 0.449775 5 6 0 2.106712 1.198734 -0.422648 6 6 0 2.863047 0.136229 -0.759525 7 1 0 3.182864 -2.015446 -0.567483 8 1 0 1.217887 -2.377575 0.921323 9 1 0 2.333922 2.199781 -0.790765 10 1 0 3.730773 0.228161 -1.410251 11 16 0 -2.153434 -0.327923 -0.405303 12 8 0 -2.083504 1.077315 -0.527141 13 6 0 0.177378 2.157229 0.723129 14 1 0 -0.716683 2.135008 1.332027 15 1 0 0.389676 3.141522 0.329729 16 6 0 -0.446992 -0.515661 1.779079 17 1 0 -0.688380 -1.497864 2.158236 18 1 0 -1.084989 0.259607 2.178590 19 8 0 -1.824926 -1.447847 -1.195474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525890 1.471770 0.000000 6 C 1.457549 2.439568 2.875363 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959020 3.392644 8 H 2.130070 1.090122 2.187819 3.497150 3.922532 9 H 3.440697 3.922904 3.497831 2.186351 1.090518 10 H 2.183987 3.394807 3.962404 3.469033 2.134232 11 S 4.772226 3.898334 3.081493 3.492104 4.525464 12 O 5.155666 4.459996 3.361560 3.165821 4.193277 13 C 4.214592 3.778290 2.484852 1.344646 2.440051 14 H 4.919452 4.221882 2.774622 2.146010 3.453556 15 H 4.873665 4.661638 3.485817 2.138354 2.699761 16 C 3.677173 2.443919 1.347187 2.487743 3.782612 17 H 4.042688 2.700167 2.137459 3.486116 4.663169 18 H 4.601875 3.453773 2.145162 2.775938 4.223192 19 O 4.468815 3.732657 3.457630 4.080636 4.802023 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442531 2.491750 0.000000 9 H 2.130539 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494442 0.000000 11 S 5.050345 5.599117 4.162549 5.164710 5.995251 12 O 5.040635 6.107490 4.993345 4.565422 5.941949 13 C 3.673625 5.301872 4.656865 2.635217 4.571567 14 H 4.602626 6.003405 4.926930 3.717073 5.562015 15 H 4.041759 5.933061 5.612161 2.433614 4.762156 16 C 4.222064 4.575102 2.640888 4.659528 5.308372 17 H 4.878137 4.762768 2.436739 5.612797 5.936512 18 H 4.922878 5.561596 3.720038 4.926489 6.006024 19 O 4.967538 5.078829 3.821509 5.546620 5.806972 11 12 13 14 15 11 S 0.000000 12 O 1.412242 0.000000 13 C 3.589153 2.800174 0.000000 14 H 3.338951 2.538389 1.081940 0.000000 15 H 4.364026 3.333436 1.081049 1.800473 0.000000 16 C 2.778257 3.245673 2.940953 2.701598 4.021892 17 H 3.175984 3.973558 4.021041 3.725746 5.101916 18 H 2.857143 2.997776 2.704238 2.090322 3.728050 19 O 1.409439 2.624876 4.548277 4.522533 5.319117 16 17 18 19 16 C 0.000000 17 H 1.080163 0.000000 18 H 1.080597 1.801782 0.000000 19 O 3.408172 3.541413 3.853208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137601 0.7278050 0.6306653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1867786380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118278227309E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050138 -0.000062146 -0.000135596 2 6 -0.000053434 0.000053720 -0.000094700 3 6 0.000218514 0.000173433 0.000095223 4 6 0.000407616 0.000155782 0.000166773 5 6 0.000480814 0.000038777 0.000241655 6 6 0.000226747 -0.000059609 0.000088711 7 1 -0.000027781 -0.000004756 -0.000023347 8 1 -0.000020780 0.000011625 -0.000020471 9 1 0.000058491 -0.000005907 0.000038740 10 1 0.000020686 -0.000013060 0.000010766 11 16 -0.000899465 -0.000532402 -0.000497495 12 8 -0.001190177 -0.000300339 -0.000095654 13 6 0.000532171 0.000251293 0.000195329 14 1 0.000042763 0.000028452 0.000009781 15 1 0.000060487 0.000015011 0.000031403 16 6 0.000303151 0.000318824 0.000242675 17 1 0.000017880 0.000031280 0.000023292 18 1 0.000036561 0.000033231 0.000023959 19 8 -0.000164103 -0.000133207 -0.000301044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190177 RMS 0.000276161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007784109 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31416 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536237 -1.195167 -0.262332 2 6 0 1.474344 -1.385625 0.544631 3 6 0 0.608268 -0.274336 0.972054 4 6 0 0.936744 1.079174 0.453411 5 6 0 2.117424 1.199874 -0.417132 6 6 0 2.868585 0.134862 -0.757525 7 1 0 3.177063 -2.019267 -0.574136 8 1 0 1.212130 -2.376459 0.915948 9 1 0 2.349992 2.201160 -0.781203 10 1 0 3.737155 0.224853 -1.407422 11 16 0 -2.160995 -0.332709 -0.409266 12 8 0 -2.103440 1.072870 -0.528537 13 6 0 0.189372 2.162742 0.727328 14 1 0 -0.706479 2.141768 1.333615 15 1 0 0.406033 3.147314 0.337135 16 6 0 -0.440329 -0.508513 1.784401 17 1 0 -0.684053 -1.489890 2.164056 18 1 0 -1.076110 0.268622 2.183748 19 8 0 -1.827674 -1.450069 -1.200595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472325 0.000000 4 C 2.871114 2.524394 1.486228 0.000000 5 C 2.436307 2.832551 2.526001 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467813 1.346983 7 H 1.089505 2.133634 3.469034 3.959194 3.392692 8 H 2.130036 1.090131 2.187858 3.497310 3.922604 9 H 3.440777 3.922960 3.497941 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469130 2.134215 11 S 4.778014 3.903107 3.095201 3.511924 4.544639 12 O 5.171214 4.471736 3.379363 3.194836 4.224243 13 C 4.214588 3.778284 2.484896 1.344513 2.440140 14 H 4.919084 4.221490 2.774318 2.145704 3.453506 15 H 4.873836 4.661746 3.485930 2.138312 2.700055 16 C 3.677030 2.443833 1.346959 2.487692 3.782516 17 H 4.042832 2.700386 2.137413 3.486169 4.663221 18 H 4.601634 3.453700 2.144792 2.775363 4.222613 19 O 4.470909 3.735410 3.469375 4.095706 4.816618 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442542 2.491766 0.000000 9 H 2.130513 4.305685 5.012948 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 S 5.063259 5.600582 4.160659 5.187276 6.007942 12 O 5.064912 6.119403 4.997741 4.601080 5.966919 13 C 3.673591 5.301821 4.656818 2.635416 4.571579 14 H 4.602349 6.002968 4.926448 3.717256 5.561810 15 H 4.041944 5.933177 5.612209 2.434105 4.762419 16 C 4.221875 4.574996 2.640843 4.659456 5.308194 17 H 4.878186 4.762998 2.437066 5.612827 5.936571 18 H 4.922357 5.561460 3.720190 4.925831 6.005492 19 O 4.976260 5.075807 3.818162 5.564193 5.815106 11 12 13 14 15 11 S 0.000000 12 O 1.411804 0.000000 13 C 3.611557 2.832315 0.000000 14 H 3.358019 2.561573 1.081930 0.000000 15 H 4.388315 3.369000 1.081007 1.800493 0.000000 16 C 2.793524 3.258281 2.941008 2.701487 4.021937 17 H 3.184715 3.979002 4.021041 3.725463 5.101920 18 H 2.874421 3.009770 2.703755 2.089984 3.727411 19 O 1.409183 2.625439 4.564840 4.536584 5.337601 16 17 18 19 16 C 0.000000 17 H 1.080111 0.000000 18 H 1.080571 1.801793 0.000000 19 O 3.423661 3.553918 3.869435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102300 0.7235166 0.6271333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8352183036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119611416799E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039959 -0.000052467 -0.000118474 2 6 -0.000057578 0.000050614 -0.000098464 3 6 0.000193668 0.000158885 0.000072691 4 6 0.000373582 0.000142455 0.000142592 5 6 0.000450983 0.000034534 0.000226497 6 6 0.000223389 -0.000054612 0.000098751 7 1 -0.000024929 -0.000003193 -0.000020327 8 1 -0.000020339 0.000012335 -0.000021157 9 1 0.000054438 -0.000007022 0.000036771 10 1 0.000020959 -0.000012194 0.000012838 11 16 -0.000823861 -0.000491916 -0.000418519 12 8 -0.001088382 -0.000288002 -0.000062046 13 6 0.000481647 0.000228233 0.000156642 14 1 0.000038956 0.000026243 0.000006650 15 1 0.000054607 0.000013038 0.000026317 16 6 0.000265969 0.000292611 0.000199436 17 1 0.000014667 0.000028813 0.000018491 18 1 0.000033638 0.000030183 0.000020884 19 8 -0.000151453 -0.000108538 -0.000279573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088382 RMS 0.000251407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008566626 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57988 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535248 -1.196722 -0.265052 2 6 0 1.472987 -1.384535 0.541978 3 6 0 0.612717 -0.270336 0.973779 4 6 0 0.945710 1.082870 0.456816 5 6 0 2.128445 1.201005 -0.411450 6 6 0 2.874552 0.133523 -0.755106 7 1 0 3.171427 -2.023009 -0.580520 8 1 0 1.205907 -2.375316 0.909979 9 1 0 2.366521 2.202492 -0.771352 10 1 0 3.744238 0.221580 -1.403798 11 16 0 -2.168599 -0.337587 -0.412910 12 8 0 -2.123431 1.068277 -0.529465 13 6 0 0.201257 2.168236 0.730984 14 1 0 -0.696401 2.148616 1.334622 15 1 0 0.422268 3.153005 0.343848 16 6 0 -0.433931 -0.501328 1.789206 17 1 0 -0.680166 -1.481915 2.169144 18 1 0 -1.067237 0.277714 2.188716 19 8 0 -1.830455 -1.452086 -1.205817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871282 2.524552 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471972 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959340 3.392737 8 H 2.130008 1.090139 2.187895 3.497443 3.922667 9 H 3.440852 3.923009 3.498026 2.186470 1.090498 10 H 2.184028 3.394736 3.962484 3.469216 2.134201 11 S 4.783947 3.907564 3.108560 3.531720 4.564192 12 O 5.186851 4.483135 3.396783 3.223754 4.255584 13 C 4.214563 3.778254 2.484931 1.344395 2.440235 14 H 4.918720 4.221100 2.774046 2.145434 3.453475 15 H 4.873969 4.661817 3.486022 2.138273 2.700338 16 C 3.676897 2.443761 1.346755 2.487641 3.782406 17 H 4.042962 2.700596 2.137374 3.486211 4.663242 18 H 4.601395 3.453629 2.144452 2.774836 4.222051 19 O 4.473210 3.737924 3.480842 4.110650 4.831438 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305875 2.494415 0.000000 11 S 5.076654 5.602197 4.158084 5.210354 6.021309 12 O 5.089648 6.131410 5.001482 4.637307 5.992570 13 C 3.673558 5.301744 4.656740 2.635631 4.571595 14 H 4.602094 6.002527 4.925958 3.717461 5.561627 15 H 4.042112 5.933250 5.612212 2.434597 4.762668 16 C 4.221685 4.574901 2.640821 4.659359 5.308010 17 H 4.878207 4.763214 2.437403 5.612814 5.936595 18 H 4.921848 5.561319 3.720338 4.925187 6.004965 19 O 4.985418 5.073043 3.814242 5.582052 5.823877 11 12 13 14 15 11 S 0.000000 12 O 1.411411 0.000000 13 C 3.633712 2.864056 0.000000 14 H 3.376750 2.584254 1.081922 0.000000 15 H 4.412427 3.404313 1.080967 1.800514 0.000000 16 C 2.808060 3.270215 2.941066 2.701434 4.021976 17 H 3.192479 3.983590 4.021047 3.725245 5.101917 18 H 2.891376 3.021431 2.703357 2.089802 3.726857 19 O 1.408954 2.625932 4.581025 4.550271 5.355660 16 17 18 19 16 C 0.000000 17 H 1.080063 0.000000 18 H 1.080551 1.801805 0.000000 19 O 3.438660 3.565728 3.885559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071304 0.7192585 0.6235694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4913603593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120826620807E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030823 -0.000043661 -0.000103428 2 6 -0.000059778 0.000047678 -0.000100775 3 6 0.000171630 0.000145173 0.000053448 4 6 0.000342018 0.000129912 0.000121079 5 6 0.000422516 0.000030741 0.000212805 6 6 0.000218805 -0.000050333 0.000106528 7 1 -0.000022295 -0.000001783 -0.000017705 8 1 -0.000019624 0.000013109 -0.000021633 9 1 0.000050534 -0.000008091 0.000035038 10 1 0.000020888 -0.000011458 0.000014574 11 16 -0.000755149 -0.000452725 -0.000351646 12 8 -0.000993735 -0.000275279 -0.000032536 13 6 0.000434482 0.000206675 0.000122126 14 1 0.000035327 0.000024056 0.000003553 15 1 0.000049167 0.000011208 0.000021919 16 6 0.000233534 0.000267986 0.000162565 17 1 0.000011998 0.000026570 0.000014461 18 1 0.000030958 0.000027249 0.000018050 19 8 -0.000140455 -0.000087026 -0.000258423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993735 RMS 0.000228989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009515426 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84559 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534407 -1.198217 -0.267637 2 6 0 1.471454 -1.383414 0.539026 3 6 0 0.617040 -0.266315 0.975158 4 6 0 0.954701 1.086555 0.459983 5 6 0 2.139773 1.202124 -0.405588 6 6 0 2.880946 0.132214 -0.752265 7 1 0 3.165976 -2.026664 -0.586647 8 1 0 1.199252 -2.374140 0.903428 9 1 0 2.383502 2.203781 -0.761179 10 1 0 3.752018 0.218346 -1.399376 11 16 0 -2.176248 -0.342539 -0.416250 12 8 0 -2.143438 1.063551 -0.529900 13 6 0 0.212988 2.173691 0.734057 14 1 0 -0.686545 2.155502 1.334933 15 1 0 0.438341 3.158583 0.349851 16 6 0 -0.427784 -0.494125 1.793511 17 1 0 -0.676686 -1.473956 2.173535 18 1 0 -1.058386 0.286854 2.193473 19 8 0 -1.833281 -1.453900 -1.211121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526160 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 1.089482 2.133616 3.469170 3.959458 3.392779 8 H 2.129983 1.090147 2.187931 3.497550 3.922724 9 H 3.440922 3.923051 3.498089 2.186527 1.090488 10 H 2.184046 3.394703 3.962498 3.469292 2.134190 11 S 4.790045 3.911739 3.121584 3.551469 4.584117 12 O 5.202558 4.494183 3.413793 3.252516 4.287254 13 C 4.214515 3.778196 2.484957 1.344291 2.440334 14 H 4.918352 4.220705 2.773800 2.145197 3.453464 15 H 4.874063 4.661850 3.486096 2.138237 2.700610 16 C 3.676771 2.443700 1.346572 2.487591 3.782280 17 H 4.043077 2.700801 2.137342 3.486245 4.663231 18 H 4.601158 3.453561 2.144141 2.774352 4.221499 19 O 4.475738 3.740222 3.492027 4.125450 4.846494 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 H 2.130474 4.305739 5.013055 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 S 5.090531 5.603987 4.154871 5.233931 6.035351 12 O 5.114809 6.143495 5.004570 4.674056 6.018867 13 C 3.673524 5.301639 4.656626 2.635861 4.571613 14 H 4.601856 6.002075 4.925452 3.717688 5.561462 15 H 4.042263 5.933280 5.612170 2.435095 4.762903 16 C 4.221489 4.574815 2.640823 4.659234 5.307813 17 H 4.878200 4.763417 2.437754 5.612757 5.936581 18 H 4.921344 5.561175 3.720488 4.924547 6.004435 19 O 4.995022 5.070562 3.809779 5.600208 5.833302 11 12 13 14 15 11 S 0.000000 12 O 1.411057 0.000000 13 C 3.655552 2.895296 0.000000 14 H 3.395006 2.606242 1.081916 0.000000 15 H 4.436309 3.439288 1.080931 1.800535 0.000000 16 C 2.821905 3.281473 2.941134 2.701439 4.022015 17 H 3.199341 3.987338 4.021062 3.725092 5.101914 18 H 2.907990 3.032714 2.703042 2.089784 3.726387 19 O 1.408747 2.626370 4.596775 4.563461 5.373258 16 17 18 19 16 C 0.000000 17 H 1.080018 0.000000 18 H 1.080536 1.801817 0.000000 19 O 3.453173 3.576872 3.901531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044656 0.7150313 0.6199781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1554714937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121934619216E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022669 -0.000035626 -0.000090247 2 6 -0.000060299 0.000044881 -0.000101887 3 6 0.000152145 0.000132228 0.000037109 4 6 0.000312748 0.000118116 0.000101908 5 6 0.000395425 0.000027370 0.000200529 6 6 0.000213245 -0.000046665 0.000112450 7 1 -0.000019875 -0.000000502 -0.000015434 8 1 -0.000018677 0.000013934 -0.000021935 9 1 0.000046776 -0.000009136 0.000033542 10 1 0.000020519 -0.000010838 0.000016043 11 16 -0.000692728 -0.000415068 -0.000294877 12 8 -0.000905542 -0.000262218 -0.000006671 13 6 0.000390265 0.000186438 0.000091038 14 1 0.000031895 0.000021905 0.000000488 15 1 0.000044092 0.000009509 0.000018067 16 6 0.000205303 0.000244844 0.000131240 17 1 0.000009801 0.000024516 0.000011096 18 1 0.000028506 0.000024440 0.000015468 19 8 -0.000130930 -0.000068127 -0.000237926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905542 RMS 0.000208625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010654933 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11130 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533725 -1.199650 -0.270092 2 6 0 1.469765 -1.382264 0.535778 3 6 0 0.621241 -0.262284 0.976195 4 6 0 0.963696 1.090217 0.462903 5 6 0 2.151406 1.203232 -0.399524 6 6 0 2.887769 0.130936 -0.748992 7 1 0 3.160729 -2.030222 -0.592530 8 1 0 1.192201 -2.372929 0.896300 9 1 0 2.400935 2.205028 -0.750642 10 1 0 3.760497 0.215157 -1.394142 11 16 0 -2.183948 -0.347546 -0.419300 12 8 0 -2.163418 1.058706 -0.529817 13 6 0 0.224510 2.179079 0.736495 14 1 0 -0.677011 2.162371 1.334422 15 1 0 0.454198 3.164030 0.355113 16 6 0 -0.421870 -0.486925 1.797331 17 1 0 -0.673575 -1.466027 2.177266 18 1 0 -1.049568 0.296013 2.198002 19 8 0 -1.836167 -1.455505 -1.216492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959549 3.392817 8 H 2.129963 1.090154 2.187967 3.497632 3.922775 9 H 3.440987 3.923087 3.498128 2.186584 1.090478 10 H 2.184065 3.394672 3.962496 3.469358 2.134182 11 S 4.796330 3.915666 3.134288 3.571149 4.604410 12 O 5.218312 4.504869 3.430366 3.281056 4.319209 13 C 4.214439 3.778109 2.484976 1.344198 2.440439 14 H 4.917975 4.220298 2.773579 2.144990 3.453470 15 H 4.874117 4.661846 3.486154 2.138202 2.700873 16 C 3.676649 2.443651 1.346405 2.487542 3.782135 17 H 4.043178 2.701001 2.137316 3.486270 4.663187 18 H 4.600921 3.453497 2.143854 2.773907 4.220950 19 O 4.478514 3.742326 3.502928 4.140085 4.861796 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458461 4.305864 2.494411 0.000000 11 S 5.104895 5.605977 4.151068 5.258000 6.050072 12 O 5.140358 6.155643 5.007006 4.711277 6.045775 13 C 3.673488 5.301500 4.656473 2.636110 4.571631 14 H 4.601630 6.001602 4.924922 3.717938 5.561311 15 H 4.042397 5.933261 5.612080 2.435603 4.763125 16 C 4.221282 4.574736 2.640851 4.659077 5.307599 17 H 4.878161 4.763609 2.438127 5.612655 5.936525 18 H 4.920838 5.561028 3.720646 4.923901 6.003895 19 O 5.005090 5.068392 3.804809 5.618679 5.843400 11 12 13 14 15 11 S 0.000000 12 O 1.410737 0.000000 13 C 3.677005 2.925916 0.000000 14 H 3.412635 2.627330 1.081913 0.000000 15 H 4.459898 3.473816 1.080896 1.800556 0.000000 16 C 2.835101 3.292048 2.941216 2.701509 4.022058 17 H 3.205368 3.990264 4.021091 3.725006 5.101915 18 H 2.924253 3.043577 2.702816 2.089943 3.725999 19 O 1.408560 2.626761 4.612023 4.576006 5.390345 16 17 18 19 16 C 0.000000 17 H 1.079976 0.000000 18 H 1.080525 1.801829 0.000000 19 O 3.467206 3.587384 3.917311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022419 0.7108351 0.6163644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8278179842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122944979824E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015376 -0.000028264 -0.000078674 2 6 -0.000059427 0.000042180 -0.000102090 3 6 0.000134943 0.000120000 0.000023283 4 6 0.000285599 0.000107049 0.000084740 5 6 0.000369660 0.000024385 0.000189586 6 6 0.000206988 -0.000043520 0.000116920 7 1 -0.000017651 0.000000670 -0.000013467 8 1 -0.000017544 0.000014796 -0.000022108 9 1 0.000043152 -0.000010184 0.000032269 10 1 0.000019891 -0.000010322 0.000017313 11 16 -0.000636008 -0.000379119 -0.000246520 12 8 -0.000823306 -0.000248882 0.000015961 13 6 0.000348695 0.000167375 0.000062797 14 1 0.000028695 0.000019801 -0.000002547 15 1 0.000039334 0.000007941 0.000014658 16 6 0.000180802 0.000223092 0.000104740 17 1 0.000008009 0.000022623 0.000008296 18 1 0.000026273 0.000021768 0.000013143 19 8 -0.000122728 -0.000051389 -0.000218299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823306 RMS 0.000190089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012017864 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37702 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533217 -1.201019 -0.272418 2 6 0 1.467941 -1.381088 0.532236 3 6 0 0.625322 -0.258259 0.976889 4 6 0 0.972677 1.093843 0.465566 5 6 0 2.163344 1.204330 -0.393233 6 6 0 2.895026 0.129695 -0.745276 7 1 0 3.155705 -2.033674 -0.598184 8 1 0 1.184787 -2.371684 0.888595 9 1 0 2.418819 2.206237 -0.739693 10 1 0 3.769683 0.212020 -1.388075 11 16 0 -2.191707 -0.352590 -0.422070 12 8 0 -2.183324 1.053760 -0.529187 13 6 0 0.235764 2.184373 0.738238 14 1 0 -0.667910 2.169168 1.332946 15 1 0 0.469774 3.169324 0.359583 16 6 0 -0.416169 -0.479748 1.800685 17 1 0 -0.670793 -1.458147 2.180373 18 1 0 -1.040786 0.305159 2.202295 19 8 0 -1.839130 -1.456896 -1.221918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524879 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875399 2.468025 1.346898 7 H 1.089463 2.133604 3.469264 3.959613 3.392853 8 H 2.129947 1.090160 2.188004 3.497688 3.922822 9 H 3.441050 3.923120 3.498146 2.186640 1.090467 10 H 2.184083 3.394643 3.962476 3.469414 2.134177 11 S 4.802825 3.919379 3.146687 3.590737 4.625073 12 O 5.234092 4.515179 3.446470 3.309302 4.351400 13 C 4.214332 3.777990 2.484987 1.344115 2.440549 14 H 4.917578 4.219872 2.773379 2.144808 3.453492 15 H 4.874127 4.661801 3.486199 2.138168 2.701132 16 C 3.676529 2.443614 1.346254 2.487494 3.781968 17 H 4.043263 2.701199 2.137292 3.486289 4.663107 18 H 4.600682 3.453439 2.143590 2.773497 4.220394 19 O 4.481566 3.744265 3.513546 4.154531 4.877360 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458463 4.305861 2.494419 0.000000 11 S 5.119757 5.608197 4.146720 5.282559 6.065485 12 O 5.166259 6.167839 5.008786 4.748919 6.073261 13 C 3.673444 5.301320 4.656276 2.636378 4.571647 14 H 4.601410 6.001098 4.924355 3.718213 5.561170 15 H 4.042512 5.933188 5.611939 2.436128 4.763333 16 C 4.221061 4.574663 2.640907 4.658883 5.307361 17 H 4.878087 4.763790 2.438527 5.612504 5.936421 18 H 4.920324 5.560878 3.720815 4.923237 6.003336 19 O 5.015644 5.066566 3.799365 5.637482 5.854200 11 12 13 14 15 11 S 0.000000 12 O 1.410448 0.000000 13 C 3.697987 2.955780 0.000000 14 H 3.429475 2.647291 1.081913 0.000000 15 H 4.483116 3.507770 1.080865 1.800575 0.000000 16 C 2.847690 3.301937 2.941318 2.701650 4.022113 17 H 3.210630 3.992386 4.021138 3.724991 5.101927 18 H 2.940160 3.053979 2.702682 2.090296 3.725698 19 O 1.408389 2.627116 4.626687 4.587747 5.406855 16 17 18 19 16 C 0.000000 17 H 1.079936 0.000000 18 H 1.080516 1.801839 0.000000 19 O 3.480770 3.597304 3.932864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004686 0.7066698 0.6127330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5086988832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866342428E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008815 -0.000021486 -0.000068460 2 6 -0.000057422 0.000039537 -0.000101655 3 6 0.000119760 0.000108440 0.000011614 4 6 0.000260387 0.000096735 0.000069266 5 6 0.000345158 0.000021778 0.000179882 6 6 0.000200306 -0.000040846 0.000120298 7 1 -0.000015605 0.000001742 -0.000011768 8 1 -0.000016262 0.000015691 -0.000022198 9 1 0.000039645 -0.000011250 0.000031212 10 1 0.000019047 -0.000009900 0.000018454 11 16 -0.000584442 -0.000345039 -0.000205172 12 8 -0.000746677 -0.000235316 0.000035752 13 6 0.000309576 0.000149339 0.000036936 14 1 0.000025782 0.000017751 -0.000005550 15 1 0.000034861 0.000006498 0.000011613 16 6 0.000159609 0.000202662 0.000082402 17 1 0.000006573 0.000020871 0.000005991 18 1 0.000024243 0.000019238 0.000011064 19 8 -0.000115722 -0.000036442 -0.000199682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746677 RMS 0.000173207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013639234 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64273 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532902 -1.202319 -0.274619 2 6 0 1.466003 -1.379889 0.528395 3 6 0 0.629289 -0.254255 0.977243 4 6 0 0.981620 1.097419 0.467954 5 6 0 2.175588 1.205416 -0.386691 6 6 0 2.902728 0.128495 -0.741097 7 1 0 3.150932 -2.037008 -0.603619 8 1 0 1.177044 -2.370405 0.880305 9 1 0 2.437155 2.207411 -0.728281 10 1 0 3.779591 0.208949 -1.381137 11 16 0 -2.199530 -0.357651 -0.424564 12 8 0 -2.203105 1.048734 -0.527978 13 6 0 0.246680 2.189541 0.739210 14 1 0 -0.659359 2.175834 1.330352 15 1 0 0.484992 3.174438 0.363195 16 6 0 -0.410660 -0.472620 1.803590 17 1 0 -0.668294 -1.450338 2.182895 18 1 0 -1.032043 0.314257 2.206347 19 8 0 -1.842187 -1.458059 -1.227388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871705 2.524943 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468050 1.346883 7 H 1.089454 2.133600 3.469296 3.959649 3.392885 8 H 2.129935 1.090165 2.188041 3.497718 3.922865 9 H 3.441110 3.923148 3.498141 2.186696 1.090456 10 H 2.184101 3.394615 3.962438 3.469461 2.134173 11 S 4.809559 3.922912 3.158793 3.610199 4.646103 12 O 5.249876 4.525096 3.462070 3.337174 4.383773 13 C 4.214187 3.777833 2.484992 1.344041 2.440664 14 H 4.917151 4.219415 2.773199 2.144649 3.453530 15 H 4.874089 4.661713 3.486232 2.138135 2.701387 16 C 3.676408 2.443589 1.346116 2.487447 3.781774 17 H 4.043333 2.701399 2.137272 3.486303 4.662989 18 H 4.600437 3.453387 2.143345 2.773120 4.219823 19 O 4.484927 3.746065 3.523881 4.168758 4.893198 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442591 2.491871 0.000000 9 H 2.130449 4.305823 5.013166 0.000000 10 H 1.088584 2.458470 4.305861 2.494435 0.000000 11 S 5.135131 5.610682 4.141873 5.307602 6.081608 12 O 5.192474 6.180068 5.009908 4.786927 6.101293 13 C 3.673392 5.301093 4.656027 2.636670 4.571660 14 H 4.601191 6.000550 4.923739 3.718516 5.561033 15 H 4.042607 5.933055 5.611740 2.436678 4.763528 16 C 4.220819 4.574594 2.640994 4.658646 5.307093 17 H 4.877974 4.763962 2.438962 5.612298 5.936265 18 H 4.919792 5.560723 3.721003 4.922541 6.002745 19 O 5.026713 5.065127 3.793481 5.656637 5.865743 11 12 13 14 15 11 S 0.000000 12 O 1.410186 0.000000 13 C 3.718400 2.984737 0.000000 14 H 3.445346 2.665877 1.081916 0.000000 15 H 4.505872 3.540999 1.080835 1.800595 0.000000 16 C 2.859711 3.311131 2.941445 2.701872 4.022184 17 H 3.215197 3.993725 4.021209 3.725055 5.101954 18 H 2.955704 3.063884 2.702649 2.090868 3.725486 19 O 1.408233 2.627441 4.640674 4.598510 5.422707 16 17 18 19 16 C 0.000000 17 H 1.079898 0.000000 18 H 1.080511 1.801848 0.000000 19 O 3.493879 3.606676 3.948162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991584 0.7025358 0.6090890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1984831019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706666600E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002872 -0.000015212 -0.000059385 2 6 -0.000054500 0.000036916 -0.000100824 3 6 0.000106338 0.000097499 0.000001747 4 6 0.000236972 0.000087235 0.000055218 5 6 0.000321850 0.000019550 0.000171358 6 6 0.000193439 -0.000038620 0.000122886 7 1 -0.000013703 0.000002724 -0.000010289 8 1 -0.000014864 0.000016624 -0.000022242 9 1 0.000036236 -0.000012344 0.000030359 10 1 0.000018008 -0.000009572 0.000019527 11 16 -0.000537543 -0.000312938 -0.000169660 12 8 -0.000675423 -0.000221583 0.000053048 13 6 0.000272799 0.000132195 0.000013110 14 1 0.000023211 0.000015754 -0.000008544 15 1 0.000030648 0.000005176 0.000008869 16 6 0.000141363 0.000183504 0.000063664 17 1 0.000005433 0.000019233 0.000004104 18 1 0.000022412 0.000016856 0.000009219 19 8 -0.000109806 -0.000022996 -0.000182165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675423 RMS 0.000157849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015568165 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90843 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532801 -1.203547 -0.276691 2 6 0 1.463973 -1.378674 0.524252 3 6 0 0.633143 -0.250293 0.977251 4 6 0 0.990496 1.100928 0.470047 5 6 0 2.188133 1.206490 -0.379870 6 6 0 2.910885 0.127344 -0.736427 7 1 0 3.146444 -2.040212 -0.608841 8 1 0 1.169006 -2.369100 0.871415 9 1 0 2.455934 2.208554 -0.716352 10 1 0 3.790244 0.205959 -1.373281 11 16 0 -2.207423 -0.362709 -0.426786 12 8 0 -2.222705 1.043650 -0.526156 13 6 0 0.257178 2.194544 0.739325 14 1 0 -0.651483 2.182302 1.326474 15 1 0 0.499760 3.179342 0.365868 16 6 0 -0.405321 -0.465569 1.806065 17 1 0 -0.666031 -1.442626 2.184869 18 1 0 -1.023334 0.323268 2.210159 19 8 0 -1.845359 -1.458981 -1.232894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871746 2.524984 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457934 2.439458 2.875310 2.468064 1.346871 7 H 1.089445 2.133598 3.469319 3.959655 3.392914 8 H 2.129929 1.090170 2.188080 3.497721 3.922904 9 H 3.441169 3.923174 3.498112 2.186753 1.090445 10 H 2.184119 3.394588 3.962379 3.469498 2.134172 11 S 4.816562 3.926298 3.170611 3.629495 4.667494 12 O 5.265640 4.534602 3.477124 3.364574 4.416266 13 C 4.213997 3.777632 2.484992 1.343973 2.440785 14 H 4.916683 4.218917 2.773037 2.144512 3.453582 15 H 4.873997 4.661577 3.486255 2.138102 2.701642 16 C 3.676282 2.443577 1.345989 2.487401 3.781547 17 H 4.043386 2.701603 2.137254 3.486311 4.662827 18 H 4.600183 3.453344 2.143117 2.772771 4.219224 19 O 4.488636 3.747758 3.533927 4.182728 4.909322 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491904 0.000000 9 H 2.130451 4.305854 5.013193 0.000000 10 H 1.088594 2.458481 4.305865 2.494459 0.000000 11 S 5.151030 5.613471 4.136569 5.333118 6.098463 12 O 5.218964 6.192318 5.010366 4.825230 6.129837 13 C 3.673326 5.300808 4.655719 2.636991 4.571666 14 H 4.600965 5.999942 4.923059 3.718853 5.560894 15 H 4.042681 5.932852 5.611476 2.437262 4.763710 16 C 4.220549 4.574528 2.641118 4.658359 5.306785 17 H 4.877818 4.764125 2.439442 5.612029 5.936047 18 H 4.919231 5.560561 3.721214 4.921797 6.002111 19 O 5.038329 5.064125 3.787192 5.676157 5.878073 11 12 13 14 15 11 S 0.000000 12 O 1.409949 0.000000 13 C 3.738131 3.012610 0.000000 14 H 3.460051 2.682816 1.081923 0.000000 15 H 4.528053 3.573331 1.080806 1.800614 0.000000 16 C 2.871198 3.319621 2.941606 2.702189 4.022277 17 H 3.219138 3.994303 4.021308 3.725205 5.102002 18 H 2.970878 3.073250 2.702729 2.091693 3.725371 19 O 1.408088 2.627743 4.653875 4.608106 5.437799 16 17 18 19 16 C 0.000000 17 H 1.079862 0.000000 18 H 1.080507 1.801856 0.000000 19 O 3.506543 3.615547 3.963174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983283 0.6984343 0.6054388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8976452838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473433465E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002550 -0.000009383 -0.000051246 2 6 -0.000050834 0.000034310 -0.000099797 3 6 0.000094483 0.000087165 -0.000006601 4 6 0.000215214 0.000078646 0.000042391 5 6 0.000299652 0.000017702 0.000163943 6 6 0.000186616 -0.000036823 0.000124956 7 1 -0.000011930 0.000003613 -0.000009007 8 1 -0.000013374 0.000017597 -0.000022282 9 1 0.000032912 -0.000013473 0.000029704 10 1 0.000016788 -0.000009332 0.000020588 11 16 -0.000494917 -0.000282892 -0.000139013 12 8 -0.000609372 -0.000207741 0.000068166 13 6 0.000238311 0.000115787 -0.000008986 14 1 0.000021054 0.000013804 -0.000011547 15 1 0.000026683 0.000003974 0.000006377 16 6 0.000125718 0.000165569 0.000048000 17 1 0.000004550 0.000017694 0.000002578 18 1 0.000020766 0.000014624 0.000007592 19 8 -0.000104872 -0.000010839 -0.000165815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609372 RMS 0.000143922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017866626 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17413 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532942 -1.204696 -0.278629 2 6 0 1.461875 -1.377452 0.519799 3 6 0 0.636886 -0.246394 0.976908 4 6 0 0.999270 1.104347 0.471818 5 6 0 2.200971 1.207552 -0.372742 6 6 0 2.919513 0.126250 -0.731235 7 1 0 3.142281 -2.043268 -0.613850 8 1 0 1.160709 -2.367775 0.861905 9 1 0 2.475144 2.209670 -0.703852 10 1 0 3.801667 0.203068 -1.364448 11 16 0 -2.215388 -0.367740 -0.428732 12 8 0 -2.242056 1.038539 -0.523682 13 6 0 0.267169 2.199342 0.738485 14 1 0 -0.644416 2.188500 1.321133 15 1 0 0.513970 3.183997 0.367504 16 6 0 -0.400130 -0.458631 1.808126 17 1 0 -0.663954 -1.435044 2.186333 18 1 0 -1.014658 0.332147 2.213733 19 8 0 -1.848667 -1.459642 -1.238424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871759 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526238 1.472420 0.000000 6 C 1.457980 2.439449 2.875239 2.468065 1.346861 7 H 1.089436 2.133597 3.469333 3.959628 3.392938 8 H 2.129929 1.090173 2.188120 3.497694 3.922940 9 H 3.441227 3.923197 3.498056 2.186811 1.090433 10 H 2.184139 3.394563 3.962298 3.469525 2.134173 11 S 4.823864 3.929567 3.182140 3.648569 4.689233 12 O 5.281360 4.543674 3.491580 3.391393 4.448802 13 C 4.213754 3.777380 2.484987 1.343911 2.440915 14 H 4.916159 4.218366 2.772892 2.144394 3.453650 15 H 4.873845 4.661388 3.486268 2.138070 2.701902 16 C 3.676149 2.443580 1.345871 2.487355 3.781280 17 H 4.043420 2.701815 2.137237 3.486314 4.662615 18 H 4.599915 3.453311 2.142905 2.772447 4.218585 19 O 4.492740 3.749373 3.543676 4.196393 4.925739 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442622 2.491944 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458498 4.305873 2.494494 0.000000 11 S 5.167470 5.616607 4.130849 5.359087 6.116072 12 O 5.245679 6.204575 5.010153 4.863742 6.158854 13 C 3.673243 5.300455 4.655341 2.637346 4.571664 14 H 4.600725 5.999257 4.922296 3.719229 5.560749 15 H 4.042732 5.932569 5.611138 2.437892 4.763879 16 C 4.220245 4.574464 2.641284 4.658010 5.306427 17 H 4.877610 4.764282 2.439978 5.611688 5.935759 18 H 4.918631 5.560392 3.721456 4.920986 6.001418 19 O 5.050529 5.063623 3.780534 5.696047 5.891244 11 12 13 14 15 11 S 0.000000 12 O 1.409733 0.000000 13 C 3.757046 3.039200 0.000000 14 H 3.473376 2.697815 1.081935 0.000000 15 H 4.549530 3.604564 1.080779 1.800634 0.000000 16 C 2.882179 3.327392 2.941809 2.702616 4.022401 17 H 3.222522 3.994146 4.021444 3.725456 5.102077 18 H 2.985668 3.082035 2.702934 2.092811 3.725361 19 O 1.407954 2.628026 4.666165 4.616329 5.452012 16 17 18 19 16 C 0.000000 17 H 1.079827 0.000000 18 H 1.080505 1.801862 0.000000 19 O 3.518771 3.623964 3.977872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979990 0.6943677 0.6017898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6068042760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173802738E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007514 -0.000003943 -0.000043871 2 6 -0.000046545 0.000031690 -0.000098767 3 6 0.000083993 0.000077429 -0.000013677 4 6 0.000195000 0.000071100 0.000030599 5 6 0.000278505 0.000016266 0.000157637 6 6 0.000179997 -0.000035452 0.000126694 7 1 -0.000010258 0.000004408 -0.000007888 8 1 -0.000011803 0.000018612 -0.000022336 9 1 0.000029656 -0.000014635 0.000029234 10 1 0.000015386 -0.000009185 0.000021689 11 16 -0.000456213 -0.000254970 -0.000112469 12 8 -0.000548388 -0.000193890 0.000081402 13 6 0.000206108 0.000099946 -0.000029585 14 1 0.000019387 0.000011885 -0.000014592 15 1 0.000022962 0.000002889 0.000004097 16 6 0.000112372 0.000148828 0.000034948 17 1 0.000003880 0.000016234 0.000001360 18 1 0.000019294 0.000012547 0.000006161 19 8 -0.000100846 0.000000241 -0.000150635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548388 RMS 0.000131359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020614712 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43981 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.533355 -1.205759 -0.280426 2 6 0 1.459734 -1.376233 0.515028 3 6 0 0.640515 -0.242588 0.976205 4 6 0 1.007900 1.107654 0.473237 5 6 0 2.214087 1.208601 -0.365284 6 6 0 2.928624 0.125226 -0.725485 7 1 0 3.138494 -2.046157 -0.618641 8 1 0 1.152195 -2.366442 0.851755 9 1 0 2.494754 2.210761 -0.690732 10 1 0 3.813884 0.200302 -1.354573 11 16 0 -2.223421 -0.372715 -0.430396 12 8 0 -2.261082 1.033434 -0.520519 13 6 0 0.276552 2.203885 0.736582 14 1 0 -0.638298 2.194347 1.314145 15 1 0 0.527499 3.188362 0.367992 16 6 0 -0.395066 -0.451845 1.809786 17 1 0 -0.662011 -1.427632 2.187322 18 1 0 -1.006013 0.340841 2.217069 19 8 0 -1.852135 -1.460018 -1.243969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871742 2.524994 1.486978 0.000000 5 C 2.436857 2.832907 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875148 2.468052 1.346852 7 H 1.089427 2.133597 3.469336 3.959565 3.392958 8 H 2.129934 1.090174 2.188164 3.497634 3.922975 9 H 3.441287 3.923219 3.497971 2.186870 1.090419 10 H 2.184160 3.394538 3.962189 3.469542 2.134177 11 S 4.831498 3.932748 3.193366 3.667353 4.711292 12 O 5.297004 4.552288 3.505379 3.417499 4.481285 13 C 4.213447 3.777069 2.484978 1.343853 2.441053 14 H 4.915563 4.217744 2.772764 2.144293 3.453734 15 H 4.873623 4.661138 3.486274 2.138037 2.702170 16 C 3.676006 2.443599 1.345762 2.487311 3.780964 17 H 4.043435 2.702039 2.137220 3.486312 4.662345 18 H 4.599628 3.453288 2.142706 2.772147 4.217890 19 O 4.497286 3.750942 3.553113 4.209695 4.942446 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442644 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458521 4.305885 2.494541 0.000000 11 S 5.184456 5.620140 4.124760 5.385471 6.134452 12 O 5.272561 6.216826 5.009267 4.902351 6.188293 13 C 3.673139 5.300018 4.654879 2.637744 4.571651 14 H 4.600465 5.998474 4.921429 3.719652 5.560593 15 H 4.042758 5.932193 5.610714 2.438583 4.764037 16 C 4.219896 4.574399 2.641500 4.657587 5.306008 17 H 4.877343 4.764435 2.440583 5.611262 5.935388 18 H 4.917975 5.560211 3.721737 4.920089 6.000649 19 O 5.063346 5.063691 3.773547 5.716304 5.905308 11 12 13 14 15 11 S 0.000000 12 O 1.409538 0.000000 13 C 3.774993 3.064285 0.000000 14 H 3.485089 2.710561 1.081952 0.000000 15 H 4.570148 3.634467 1.080753 1.800654 0.000000 16 C 2.892673 3.334425 2.942063 2.703175 4.022561 17 H 3.225415 3.993280 4.021624 3.725820 5.102186 18 H 3.000053 3.090189 2.703284 2.094271 3.725469 19 O 1.407829 2.628293 4.677401 4.622957 5.465209 16 17 18 19 16 C 0.000000 17 H 1.079794 0.000000 18 H 1.080503 1.801866 0.000000 19 O 3.530564 3.631970 3.992217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981944 0.6903410 0.5981514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3267527696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814725068E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012053 0.000001126 -0.000037105 2 6 -0.000041699 0.000029059 -0.000097860 3 6 0.000074699 0.000068305 -0.000019701 4 6 0.000176220 0.000064772 0.000019711 5 6 0.000258330 0.000015253 0.000152408 6 6 0.000173733 -0.000034467 0.000128271 7 1 -0.000008676 0.000005099 -0.000006916 8 1 -0.000010172 0.000019659 -0.000022426 9 1 0.000026449 -0.000015819 0.000028940 10 1 0.000013793 -0.000009128 0.000022870 11 16 -0.000421174 -0.000229187 -0.000089393 12 8 -0.000492334 -0.000180133 0.000093040 13 6 0.000176232 0.000084475 -0.000048886 14 1 0.000018292 0.000009976 -0.000017713 15 1 0.000019485 0.000001915 0.000001999 16 6 0.000101046 0.000133251 0.000024096 17 1 0.000003383 0.000014840 0.000000401 18 1 0.000017983 0.000010627 0.000004905 19 8 -0.000097642 0.000010378 -0.000136642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492334 RMS 0.000120115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023905357 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70549 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534072 -1.206730 -0.282067 2 6 0 1.457580 -1.375030 0.509934 3 6 0 0.644027 -0.238905 0.975133 4 6 0 1.016335 1.110822 0.474267 5 6 0 2.227451 1.209635 -0.357476 6 6 0 2.938223 0.124283 -0.719144 7 1 0 3.135141 -2.048855 -0.623200 8 1 0 1.143513 -2.365116 0.840949 9 1 0 2.514716 2.211832 -0.676951 10 1 0 3.826914 0.197688 -1.343587 11 16 0 -2.231514 -0.377602 -0.431769 12 8 0 -2.279691 1.028376 -0.516629 13 6 0 0.285220 2.208119 0.733508 14 1 0 -0.633270 2.199757 1.305326 15 1 0 0.540213 3.192386 0.367215 16 6 0 -0.390111 -0.445260 1.811058 17 1 0 -0.660149 -1.420439 2.187873 18 1 0 -0.997403 0.349291 2.220168 19 8 0 -1.855782 -1.460086 -1.249513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467692 1.472772 0.000000 4 C 2.871692 2.524961 1.487025 0.000000 5 C 2.436909 2.832948 2.526133 1.472536 0.000000 6 C 1.458071 2.439442 2.875033 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959461 3.392974 8 H 2.129947 1.090174 2.188210 3.497538 3.923008 9 H 3.441348 3.923240 3.497852 2.186932 1.090405 10 H 2.184183 3.394514 3.962050 3.469547 2.134182 11 S 4.839491 3.935871 3.204270 3.685761 4.733626 12 O 5.312535 4.560415 3.518449 3.442740 4.513592 13 C 4.213066 3.776687 2.484965 1.343799 2.441204 14 H 4.914878 4.217037 2.772650 2.144210 3.453835 15 H 4.873322 4.660817 3.486273 2.138005 2.702452 16 C 3.675848 2.443636 1.345658 2.487266 3.780589 17 H 4.043429 2.702279 2.137203 3.486305 4.662009 18 H 4.599315 3.453277 2.142518 2.771866 4.217123 19 O 4.502329 3.752500 3.562215 4.222563 4.959429 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442671 2.492054 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305903 2.494602 0.000000 11 S 5.201986 5.624119 4.118353 5.412207 6.153611 12 O 5.299530 6.229054 5.007707 4.940912 6.218080 13 C 3.673009 5.299484 4.654319 2.638193 4.571625 14 H 4.600177 5.997569 4.920433 3.720133 5.560419 15 H 4.042757 5.931710 5.610189 2.439351 4.764185 16 C 4.219492 4.574334 2.641773 4.657075 5.305513 17 H 4.877007 4.764584 2.441273 5.610737 5.934920 18 H 4.917249 5.560015 3.722066 4.919080 5.999781 19 O 5.076810 5.064408 3.766282 5.736903 5.920313 11 12 13 14 15 11 S 0.000000 12 O 1.409360 0.000000 13 C 3.791803 3.087621 0.000000 14 H 3.494948 2.720727 1.081975 0.000000 15 H 4.589734 3.662783 1.080729 1.800675 0.000000 16 C 2.902691 3.340695 2.942381 2.703887 4.022767 17 H 3.227881 3.991734 4.021857 3.726316 5.102335 18 H 3.013996 3.097657 2.703798 2.096128 3.725707 19 O 1.407711 2.628547 4.687428 4.627762 5.477234 16 17 18 19 16 C 0.000000 17 H 1.079761 0.000000 18 H 1.080502 1.801868 0.000000 19 O 3.541915 3.639606 4.006163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989398 0.6863613 0.5945357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0584773050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127403012351E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016223 0.000005844 -0.000030810 2 6 -0.000036391 0.000026438 -0.000097180 3 6 0.000066506 0.000059803 -0.000024857 4 6 0.000158729 0.000059831 0.000009643 5 6 0.000239059 0.000014671 0.000148254 6 6 0.000167903 -0.000033837 0.000129779 7 1 -0.000007170 0.000005678 -0.000006066 8 1 -0.000008489 0.000020721 -0.000022559 9 1 0.000023301 -0.000016997 0.000028812 10 1 0.000011999 -0.000009148 0.000024161 11 16 -0.000389596 -0.000205577 -0.000069230 12 8 -0.000441056 -0.000166520 0.000103343 13 6 0.000148767 0.000069156 -0.000067068 14 1 0.000017840 0.000008055 -0.000020940 15 1 0.000016258 0.000001041 0.000000051 16 6 0.000091458 0.000118812 0.000015066 17 1 0.000003032 0.000013497 -0.000000337 18 1 0.000016808 0.000008874 0.000003798 19 8 -0.000095181 0.000019658 -0.000123861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441056 RMS 0.000110157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027832525 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97115 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535129 -1.207599 -0.283536 2 6 0 1.455445 -1.373857 0.504518 3 6 0 0.647416 -0.235383 0.973683 4 6 0 1.024519 1.113819 0.474873 5 6 0 2.241020 1.210654 -0.349305 6 6 0 2.948309 0.123438 -0.712179 7 1 0 3.132289 -2.051337 -0.627507 8 1 0 1.134726 -2.363813 0.829481 9 1 0 2.534958 2.212885 -0.662484 10 1 0 3.840760 0.195259 -1.331432 11 16 0 -2.239651 -0.382366 -0.432838 12 8 0 -2.297777 1.023410 -0.511980 13 6 0 0.293060 2.211984 0.729153 14 1 0 -0.629469 2.204633 1.294504 15 1 0 0.551965 3.196018 0.365053 16 6 0 -0.385253 -0.438930 1.811953 17 1 0 -0.658317 -1.413521 2.188018 18 1 0 -0.988841 0.357428 2.223026 19 8 0 -1.859627 -1.459820 -1.255040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467644 1.472804 0.000000 4 C 2.871604 2.524898 1.487065 0.000000 5 C 2.436959 2.832991 2.526043 1.472590 0.000000 6 C 1.458119 2.439444 2.874890 2.467978 1.346838 7 H 1.089408 2.133603 3.469307 3.959311 3.392984 8 H 2.129969 1.090171 2.188260 3.497401 3.923039 9 H 3.441411 3.923259 3.497695 2.186997 1.090389 10 H 2.184208 3.394490 3.961875 3.469540 2.134191 11 S 4.847868 3.938963 3.214819 3.703689 4.756165 12 O 5.327905 4.568023 3.530710 3.466944 4.545569 13 C 4.212596 3.776223 2.484948 1.343748 2.441369 14 H 4.914084 4.216223 2.772551 2.144142 3.453956 15 H 4.872930 4.660417 3.486266 2.137971 2.702755 16 C 3.675671 2.443695 1.345560 2.487221 3.780142 17 H 4.043399 2.702542 2.137184 3.486294 4.661593 18 H 4.598970 3.453281 2.142339 2.771603 4.216264 19 O 4.507917 3.754083 3.570954 4.234915 4.976654 6 7 8 9 10 6 C 0.000000 7 H 2.184185 0.000000 8 H 3.442704 2.492130 0.000000 9 H 2.130521 4.305998 5.013260 0.000000 10 H 1.088624 2.458583 4.305927 2.494680 0.000000 11 S 5.220038 5.628596 4.111691 5.439206 6.173534 12 O 5.326485 6.241236 5.005484 4.979240 6.248118 13 C 3.672848 5.298835 4.653642 2.638705 4.571583 14 H 4.599853 5.996518 4.919281 3.720681 5.560223 15 H 4.042727 5.931103 5.609547 2.440214 4.764325 16 C 4.219021 4.574267 2.642113 4.656457 5.304927 17 H 4.876590 4.764733 2.442064 5.610096 5.934340 18 H 4.916434 5.559802 3.722453 4.917931 5.998793 19 O 5.090938 5.065858 3.758800 5.757800 5.936290 11 12 13 14 15 11 S 0.000000 12 O 1.409201 0.000000 13 C 3.807296 3.108948 0.000000 14 H 3.502707 2.727989 1.082005 0.000000 15 H 4.608100 3.689234 1.080705 1.800698 0.000000 16 C 2.912230 3.346170 2.942773 2.704777 4.023027 17 H 3.229982 3.989542 4.022150 3.726960 5.102532 18 H 3.027447 3.104369 2.704497 2.098444 3.726089 19 O 1.407601 2.628791 4.696086 4.630515 5.487923 16 17 18 19 16 C 0.000000 17 H 1.079729 0.000000 18 H 1.080502 1.801869 0.000000 19 O 3.552808 3.646907 4.019651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002598 0.6824390 0.5909576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8031547739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945366143E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020019 0.000010198 -0.000024875 2 6 -0.000030645 0.000023828 -0.000096797 3 6 0.000059272 0.000051957 -0.000029301 4 6 0.000142408 0.000056467 0.000000326 5 6 0.000220632 0.000014516 0.000145134 6 6 0.000162592 -0.000033475 0.000131319 7 1 -0.000005731 0.000006129 -0.000005318 8 1 -0.000006774 0.000021764 -0.000022730 9 1 0.000020203 -0.000018134 0.000028824 10 1 0.000010004 -0.000009231 0.000025580 11 16 -0.000361310 -0.000184117 -0.000051556 12 8 -0.000394362 -0.000153170 0.000112570 13 6 0.000123810 0.000053773 -0.000084271 14 1 0.000018089 0.000006088 -0.000024294 15 1 0.000013286 0.000000255 -0.000001773 16 6 0.000083362 0.000105487 0.000007516 17 1 0.000002789 0.000012194 -0.000000898 18 1 0.000015751 0.000007295 0.000002824 19 8 -0.000093395 0.000028176 -0.000112279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394362 RMS 0.000101461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032490040 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23680 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536559 -1.208356 -0.284815 2 6 0 1.453368 -1.372732 0.498789 3 6 0 0.650672 -0.232058 0.971850 4 6 0 1.032386 1.116614 0.475020 5 6 0 2.254732 1.211655 -0.340772 6 6 0 2.958862 0.122705 -0.704569 7 1 0 3.130006 -2.053574 -0.631533 8 1 0 1.125908 -2.362551 0.817363 9 1 0 2.555378 2.213926 -0.647324 10 1 0 3.855404 0.193046 -1.318065 11 16 0 -2.247809 -0.386966 -0.433594 12 8 0 -2.315221 1.018586 -0.506548 13 6 0 0.299963 2.215421 0.723424 14 1 0 -0.627014 2.208879 1.281537 15 1 0 0.562611 3.199203 0.361400 16 6 0 -0.380484 -0.432914 1.812478 17 1 0 -0.656469 -1.406939 2.187788 18 1 0 -0.980348 0.365178 2.225632 19 8 0 -1.863684 -1.459196 -1.260527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467577 1.472835 0.000000 4 C 2.871475 2.524803 1.487099 0.000000 5 C 2.437008 2.833037 2.525925 1.472643 0.000000 6 C 1.458169 2.439450 2.874715 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959111 3.392988 8 H 2.130000 1.090166 2.188314 3.497218 3.923069 9 H 3.441479 3.923278 3.497495 2.187065 1.090371 10 H 2.184236 3.394466 3.961659 3.469519 2.134202 11 S 4.856644 3.942053 3.224974 3.721023 4.778816 12 O 5.343052 4.575081 3.542075 3.489922 4.577033 13 C 4.212025 3.775664 2.484928 1.343698 2.441553 14 H 4.913160 4.215283 2.772464 2.144090 3.454099 15 H 4.872437 4.659926 3.486253 2.137937 2.703084 16 C 3.675471 2.443778 1.345466 2.487174 3.779611 17 H 4.043344 2.702832 2.137163 3.486277 4.661088 18 H 4.598585 3.453301 2.142168 2.771353 4.215293 19 O 4.514097 3.755729 3.579296 4.246662 4.994071 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442746 2.492223 0.000000 9 H 2.130559 4.306043 5.013266 0.000000 10 H 1.088629 2.458624 4.305959 2.494778 0.000000 11 S 5.238570 5.633618 4.104850 5.466345 6.194184 12 O 5.353295 6.253342 5.002620 5.017109 6.278271 13 C 3.672652 5.298053 4.652831 2.639289 4.571524 14 H 4.599484 5.995293 4.917943 3.721310 5.559999 15 H 4.042667 5.930354 5.608772 2.441191 4.764459 16 C 4.218468 4.574196 2.642532 4.655714 5.304232 17 H 4.876081 4.764883 2.442976 5.609321 5.933630 18 H 4.915511 5.559565 3.722908 4.916615 5.997659 19 O 5.105727 5.068122 3.751178 5.778923 5.953250 11 12 13 14 15 11 S 0.000000 12 O 1.409058 0.000000 13 C 3.821289 3.128008 0.000000 14 H 3.508142 2.732048 1.082044 0.000000 15 H 4.625050 3.713535 1.080682 1.800723 0.000000 16 C 2.921276 3.350812 2.943250 2.705872 4.023348 17 H 3.231772 3.986738 4.022513 3.727773 5.102783 18 H 3.040339 3.110247 2.705406 2.101283 3.726631 19 O 1.407496 2.629025 4.703215 4.631005 5.497112 16 17 18 19 16 C 0.000000 17 H 1.079699 0.000000 18 H 1.080502 1.801868 0.000000 19 O 3.563214 3.653899 4.032608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021751 0.6785878 0.5874347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5621120151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448362101E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023472 0.000014145 -0.000019174 2 6 -0.000024515 0.000021257 -0.000096745 3 6 0.000052903 0.000044812 -0.000033185 4 6 0.000127094 0.000054788 -0.000008302 5 6 0.000203006 0.000014758 0.000142989 6 6 0.000157836 -0.000033253 0.000132930 7 1 -0.000004358 0.000006439 -0.000004654 8 1 -0.000005048 0.000022727 -0.000022924 9 1 0.000017182 -0.000019172 0.000028942 10 1 0.000007813 -0.000009351 0.000027124 11 16 -0.000336173 -0.000164754 -0.000035995 12 8 -0.000352028 -0.000140191 0.000120958 13 6 0.000101460 0.000038148 -0.000100601 14 1 0.000019061 0.000004054 -0.000027763 15 1 0.000010585 -0.000000463 -0.000003491 16 6 0.000076504 0.000093232 0.000001137 17 1 0.000002635 0.000010928 -0.000001314 18 1 0.000014786 0.000005902 0.000001962 19 8 -0.000092216 0.000035994 -0.000101893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352028 RMS 0.000094003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037922556 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50243 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538391 -1.208992 -0.285881 2 6 0 1.451388 -1.371669 0.492767 3 6 0 0.653783 -0.228972 0.969634 4 6 0 1.039872 1.119176 0.474677 5 6 0 2.268507 1.212638 -0.331890 6 6 0 2.969848 0.122100 -0.696308 7 1 0 3.128361 -2.055540 -0.635245 8 1 0 1.117148 -2.361351 0.804630 9 1 0 2.575844 2.214957 -0.631496 10 1 0 3.870798 0.191086 -1.303472 11 16 0 -2.255957 -0.391364 -0.434028 12 8 0 -2.331895 1.013958 -0.500324 13 6 0 0.305835 2.218368 0.716252 14 1 0 -0.625994 2.212399 1.266329 15 1 0 0.572018 3.201889 0.356172 16 6 0 -0.375808 -0.427272 1.812637 17 1 0 -0.654569 -1.400756 2.187213 18 1 0 -0.971961 0.372469 2.227966 19 8 0 -1.867960 -1.458195 -1.265951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467489 1.472866 0.000000 4 C 2.871302 2.524675 1.487128 0.000000 5 C 2.437056 2.833087 2.525774 1.472695 0.000000 6 C 1.458222 2.439460 2.874503 2.467828 1.346830 7 H 1.089387 2.133619 3.469225 3.958855 3.392986 8 H 2.130042 1.090158 2.188372 3.496986 3.923098 9 H 3.441552 3.923297 3.497246 2.187137 1.090351 10 H 2.184266 3.394440 3.961394 3.469483 2.134216 11 S 4.865824 3.945169 3.234691 3.737642 4.801461 12 O 5.357908 4.581558 3.552453 3.511482 4.607770 13 C 4.211339 3.774997 2.484903 1.343648 2.441757 14 H 4.912087 4.214197 2.772390 2.144051 3.454267 15 H 4.871830 4.659333 3.486234 2.137902 2.703447 16 C 3.675244 2.443888 1.345376 2.487125 3.778982 17 H 4.043261 2.703155 2.137139 3.486254 4.660481 18 H 4.598154 3.453339 2.142003 2.771113 4.214188 19 O 4.520904 3.757479 3.587202 4.257713 5.011604 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442795 2.492336 0.000000 9 H 2.130608 4.306093 5.013268 0.000000 10 H 1.088632 2.458672 4.305998 2.494897 0.000000 11 S 5.257516 5.639225 4.097922 5.493470 6.215490 12 O 5.379804 6.265334 4.999151 5.054257 6.308373 13 C 3.672414 5.297120 4.651867 2.639958 4.571446 14 H 4.599061 5.993869 4.916390 3.722031 5.559741 15 H 4.042574 5.929448 5.607845 2.442303 4.764589 16 C 4.217822 4.574121 2.643039 4.654828 5.303411 17 H 4.875467 4.765036 2.444025 5.608394 5.932773 18 H 4.914460 5.559303 3.723443 4.915101 5.996355 19 O 5.121153 5.071275 3.743510 5.800171 5.971171 11 12 13 14 15 11 S 0.000000 12 O 1.408932 0.000000 13 C 3.833617 3.144563 0.000000 14 H 3.511064 2.732658 1.082093 0.000000 15 H 4.640402 3.735417 1.080660 1.800752 0.000000 16 C 2.929804 3.354580 2.943826 2.707196 4.023740 17 H 3.233299 3.983355 4.022955 3.728771 5.103095 18 H 3.052588 3.115203 2.706545 2.104705 3.727346 19 O 1.407398 2.629251 4.708676 4.629059 5.504649 16 17 18 19 16 C 0.000000 17 H 1.079669 0.000000 18 H 1.080501 1.801867 0.000000 19 O 3.573097 3.660595 4.044947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046984 0.6748239 0.5839871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3367320585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918386301E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026603 0.000017643 -0.000013634 2 6 -0.000018045 0.000018743 -0.000096990 3 6 0.000047302 0.000038386 -0.000036630 4 6 0.000112647 0.000054829 -0.000016262 5 6 0.000186198 0.000015340 0.000141697 6 6 0.000153628 -0.000033019 0.000134626 7 1 -0.000003050 0.000006597 -0.000004048 8 1 -0.000003346 0.000023539 -0.000023112 9 1 0.000014270 -0.000020043 0.000029121 10 1 0.000005462 -0.000009472 0.000028761 11 16 -0.000314038 -0.000147374 -0.000022227 12 8 -0.000313791 -0.000127720 0.000128721 13 6 0.000081799 0.000022176 -0.000116122 14 1 0.000020712 0.000001948 -0.000031302 15 1 0.000008166 -0.000001137 -0.000005117 16 6 0.000070644 0.000082006 -0.000004365 17 1 0.000002541 0.000009695 -0.000001628 18 1 0.000013882 0.000004704 0.000001197 19 8 -0.000091584 0.000043158 -0.000092686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314038 RMS 0.000087751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044287154 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76805 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540648 -1.209498 -0.286711 2 6 0 1.449550 -1.370685 0.486487 3 6 0 0.656738 -0.226159 0.967039 4 6 0 1.046913 1.121478 0.473825 5 6 0 2.282248 1.213602 -0.322692 6 6 0 2.981208 0.121639 -0.687407 7 1 0 3.127418 -2.057207 -0.638601 8 1 0 1.108546 -2.360228 0.791347 9 1 0 2.596201 2.215984 -0.615056 10 1 0 3.886862 0.189408 -1.287675 11 16 0 -2.264061 -0.395520 -0.434135 12 8 0 -2.347672 1.009573 -0.493313 13 6 0 0.310605 2.220775 0.707607 14 1 0 -0.626449 2.215111 1.248853 15 1 0 0.580080 3.204033 0.349325 16 6 0 -0.371237 -0.422062 1.812430 17 1 0 -0.652592 -1.395034 2.186315 18 1 0 -0.963732 0.379229 2.229998 19 8 0 -1.872456 -1.456807 -1.271286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467379 1.472895 0.000000 4 C 2.871081 2.524510 1.487151 0.000000 5 C 2.437104 2.833142 2.525588 1.472745 0.000000 6 C 1.458278 2.439474 2.874250 2.467719 1.346828 7 H 1.089375 2.133631 3.469161 3.958539 3.392979 8 H 2.130095 1.090147 2.188436 3.496698 3.923126 9 H 3.441631 3.923315 3.496942 2.187213 1.090328 10 H 2.184298 3.394412 3.961077 3.469431 2.134234 11 S 4.875399 3.948341 3.243923 3.753428 4.823962 12 O 5.372395 4.587432 3.561761 3.531443 4.637553 13 C 4.210526 3.774211 2.484873 1.343599 2.441984 14 H 4.910845 4.212945 2.772325 2.144025 3.454460 15 H 4.871100 4.658630 3.486210 2.137866 2.703849 16 C 3.674986 2.444028 1.345287 2.487072 3.778243 17 H 4.043150 2.703517 2.137112 3.486225 4.659762 18 H 4.597668 3.453398 2.141841 2.770879 4.212931 19 O 4.528358 3.759376 3.594637 4.267983 5.029162 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492472 0.000000 9 H 2.130669 4.306148 5.013264 0.000000 10 H 1.088634 2.458726 4.306044 2.495042 0.000000 11 S 5.276784 5.645445 4.091010 5.520402 6.237349 12 O 5.405836 6.277170 4.995134 5.090396 6.338225 13 C 3.672132 5.296021 4.650732 2.640722 4.571347 14 H 4.598578 5.992220 4.914596 3.722853 5.559445 15 H 4.042448 5.928371 5.606752 2.443566 4.764718 16 C 4.217071 4.574040 2.643645 4.653780 5.302448 17 H 4.874739 4.765197 2.445229 5.607298 5.931754 18 H 4.913263 5.559010 3.724068 4.913362 5.994858 19 O 5.137164 5.075382 3.735907 5.821420 5.989994 11 12 13 14 15 11 S 0.000000 12 O 1.408823 0.000000 13 C 3.844148 3.158426 0.000000 14 H 3.511355 2.729665 1.082151 0.000000 15 H 4.654001 3.754654 1.080638 1.800786 0.000000 16 C 2.937778 3.357429 2.944509 2.708770 4.024207 17 H 3.234597 3.979427 4.023481 3.729968 5.103472 18 H 3.064097 3.119142 2.707933 2.108760 3.728244 19 O 1.407304 2.629468 4.712364 4.624566 5.510421 16 17 18 19 16 C 0.000000 17 H 1.079641 0.000000 18 H 1.080500 1.801867 0.000000 19 O 3.582410 3.667000 4.056574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078319 0.6711646 0.5806355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1283097317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361523573E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029465 0.000020625 -0.000008176 2 6 -0.000011336 0.000016326 -0.000097474 3 6 0.000042403 0.000032694 -0.000039769 4 6 0.000098969 0.000056428 -0.000023590 5 6 0.000170235 0.000016164 0.000141070 6 6 0.000149962 -0.000032577 0.000136425 7 1 -0.000001813 0.000006604 -0.000003477 8 1 -0.000001702 0.000024119 -0.000023259 9 1 0.000011509 -0.000020676 0.000029292 10 1 0.000003016 -0.000009551 0.000030437 11 16 -0.000294756 -0.000131799 -0.000009995 12 8 -0.000279353 -0.000115944 0.000136030 13 6 0.000064838 0.000005919 -0.000130822 14 1 0.000022934 -0.000000219 -0.000034811 15 1 0.000006030 -0.000001791 -0.000006668 16 6 0.000065536 0.000071736 -0.000009253 17 1 0.000002494 0.000008504 -0.000001862 18 1 0.000013006 0.000003707 0.000000511 19 8 -0.000091436 0.000049733 -0.000084609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294756 RMS 0.000082661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051095542 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03365 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543343 -1.209867 -0.287283 2 6 0 1.447897 -1.369791 0.479997 3 6 0 0.659527 -0.223649 0.964079 4 6 0 1.053457 1.123497 0.472455 5 6 0 2.295849 1.214547 -0.313226 6 6 0 2.992872 0.121333 -0.677900 7 1 0 3.127229 -2.058557 -0.641559 8 1 0 1.100210 -2.359200 0.777604 9 1 0 2.616276 2.217011 -0.598095 10 1 0 3.903487 0.188039 -1.270735 11 16 0 -2.272083 -0.399404 -0.433918 12 8 0 -2.362439 1.005476 -0.485544 13 6 0 0.314242 2.222602 0.697507 14 1 0 -0.628367 2.216950 1.229161 15 1 0 0.586735 3.205602 0.340867 16 6 0 -0.366791 -0.417332 1.811854 17 1 0 -0.650527 -1.389823 2.185110 18 1 0 -0.955724 0.385400 2.231685 19 8 0 -1.877164 -1.455028 -1.276507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467244 1.472924 0.000000 4 C 2.870809 2.524307 1.487171 0.000000 5 C 2.437152 2.833202 2.525365 1.472794 0.000000 6 C 1.458338 2.439493 2.873953 2.467585 1.346828 7 H 1.089363 2.133646 3.469080 3.958159 3.392964 8 H 2.130160 1.090131 2.188505 3.496352 3.923153 9 H 3.441717 3.923333 3.496581 2.187294 1.090302 10 H 2.184333 3.394381 3.960702 3.469361 2.134254 11 S 4.885353 3.951600 3.252632 3.768283 4.846174 12 O 5.386440 4.592693 3.569934 3.549653 4.666160 13 C 4.209577 3.773298 2.484839 1.343547 2.442237 14 H 4.909422 4.211513 2.772267 2.144010 3.454680 15 H 4.870241 4.657809 3.486180 2.137827 2.704294 16 C 3.674693 2.444200 1.345200 2.487016 3.777386 17 H 4.043008 2.703922 2.137082 3.486191 4.658923 18 H 4.597124 3.453477 2.141682 2.770647 4.211507 19 O 4.536468 3.761463 3.601571 4.277406 5.046640 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442921 2.492633 0.000000 9 H 2.130742 4.306210 5.013254 0.000000 10 H 1.088634 2.458786 4.306098 2.495213 0.000000 11 S 5.296266 5.652298 4.084231 5.546948 6.259634 12 O 5.431212 6.288807 4.990644 5.125240 6.367618 13 C 3.671802 5.294744 4.649416 2.641586 4.571226 14 H 4.598029 5.990331 4.912539 3.723785 5.559107 15 H 4.042288 5.927111 5.605481 2.444994 4.764850 16 C 4.216203 4.573952 2.644356 4.652559 5.301330 17 H 4.873887 4.765366 2.446599 5.606022 5.930561 18 H 4.911907 5.558684 3.724788 4.911379 5.993149 19 O 5.153687 5.080488 3.728492 5.842527 6.009628 11 12 13 14 15 11 S 0.000000 12 O 1.408729 0.000000 13 C 3.852806 3.169484 0.000000 14 H 3.508981 2.723029 1.082220 0.000000 15 H 4.665747 3.771092 1.080617 1.800825 0.000000 16 C 2.945157 3.359319 2.945306 2.710608 4.024756 17 H 3.235688 3.974983 4.024097 3.731373 5.103918 18 H 3.074761 3.121966 2.709581 2.113479 3.729331 19 O 1.407217 2.629676 4.714229 4.617499 5.514360 16 17 18 19 16 C 0.000000 17 H 1.079613 0.000000 18 H 1.080499 1.801869 0.000000 19 O 3.591101 3.673102 4.067387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115641 0.6676267 0.5773991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9378773745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783407406E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032115 0.000023035 -0.000002742 2 6 -0.000004457 0.000014035 -0.000098063 3 6 0.000038140 0.000027727 -0.000042702 4 6 0.000086017 0.000059257 -0.000030311 5 6 0.000155204 0.000017099 0.000140852 6 6 0.000146768 -0.000031743 0.000138272 7 1 -0.000000655 0.000006464 -0.000002919 8 1 -0.000000161 0.000024391 -0.000023323 9 1 0.000008963 -0.000021002 0.000029395 10 1 0.000000564 -0.000009546 0.000032076 11 16 -0.000278149 -0.000117807 0.000000979 12 8 -0.000248416 -0.000104995 0.000142977 13 6 0.000050509 -0.000010400 -0.000144637 14 1 0.000025532 -0.000002403 -0.000038150 15 1 0.000004185 -0.000002442 -0.000008133 16 6 0.000060948 0.000062342 -0.000013766 17 1 0.000002470 0.000007366 -0.000002059 18 1 0.000012127 0.000002911 -0.000000108 19 8 -0.000091704 0.000055711 -0.000077638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278149 RMS 0.000078653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058119660 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29926 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546481 -1.210094 -0.287575 2 6 0 1.446472 -1.368998 0.473355 3 6 0 0.662140 -0.221463 0.960774 4 6 0 1.059469 1.125222 0.470573 5 6 0 2.309205 1.215475 -0.303557 6 6 0 3.004754 0.121192 -0.667841 7 1 0 3.127834 -2.059576 -0.644072 8 1 0 1.092245 -2.358277 0.763515 9 1 0 2.635896 2.218043 -0.580730 10 1 0 3.920542 0.186996 -1.252750 11 16 0 -2.279990 -0.402993 -0.433387 12 8 0 -2.376111 1.001697 -0.477061 13 6 0 0.316759 2.223830 0.686022 14 1 0 -0.631668 2.217884 1.207391 15 1 0 0.591977 3.206583 0.330859 16 6 0 -0.362501 -0.413114 1.810898 17 1 0 -0.648385 -1.385158 2.183603 18 1 0 -0.948012 0.390944 2.232974 19 8 0 -1.882073 -1.452868 -1.281591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870487 2.524066 1.487187 0.000000 5 C 2.437200 2.833267 2.525103 1.472842 0.000000 6 C 1.458403 2.439515 2.873610 2.467427 1.346828 7 H 1.089349 2.133664 3.468983 3.957715 3.392944 8 H 2.130238 1.090111 2.188579 3.495948 3.923180 9 H 3.441810 3.923351 3.496160 2.187378 1.090272 10 H 2.184370 3.394345 3.960267 3.469273 2.134279 11 S 4.895661 3.954980 3.260792 3.782137 4.867956 12 O 5.399985 4.597350 3.576934 3.566016 4.693398 13 C 4.208490 3.772253 2.484800 1.343494 2.442516 14 H 4.907809 4.209892 2.772214 2.144004 3.454927 15 H 4.869249 4.656867 3.486146 2.137787 2.704786 16 C 3.674363 2.444406 1.345114 2.486955 3.776405 17 H 4.042837 2.704373 2.137047 3.486150 4.657960 18 H 4.596517 3.453579 2.141523 2.770415 4.209905 19 O 4.545228 3.763786 3.607988 4.285941 5.063933 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442998 2.492819 0.000000 9 H 2.130828 4.306279 5.013238 0.000000 10 H 1.088631 2.458854 4.306159 2.495411 0.000000 11 S 5.315849 5.659790 4.077705 5.572923 6.282200 12 O 5.455766 6.300214 4.985775 5.158532 6.396348 13 C 3.671423 5.293285 4.647912 2.642554 4.571081 14 H 4.597409 5.988191 4.910209 3.724829 5.558724 15 H 4.042095 5.925664 5.604028 2.446593 4.764984 16 C 4.215215 4.573857 2.645177 4.651157 5.300051 17 H 4.872909 4.765545 2.448142 5.604560 5.929189 18 H 4.910381 5.558324 3.725610 4.909136 5.991217 19 O 5.170631 5.086620 3.721397 5.863347 6.029953 11 12 13 14 15 11 S 0.000000 12 O 1.408652 0.000000 13 C 3.859582 3.177722 0.000000 14 H 3.504013 2.712852 1.082301 0.000000 15 H 4.675607 3.784679 1.080597 1.800872 0.000000 16 C 2.951894 3.360219 2.946220 2.712714 4.025388 17 H 3.236575 3.970044 4.024804 3.732985 5.104433 18 H 3.084474 3.123584 2.711490 2.118868 3.730607 19 O 1.407134 2.629873 4.714283 4.607924 5.516466 16 17 18 19 16 C 0.000000 17 H 1.079587 0.000000 18 H 1.080499 1.801874 0.000000 19 O 3.599122 3.678878 4.077288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158707 0.6642235 0.5742936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7660136139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189047759E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034637 0.000024850 0.000002683 2 6 0.000002480 0.000011907 -0.000098591 3 6 0.000034472 0.000023435 -0.000045522 4 6 0.000073823 0.000062823 -0.000036461 5 6 0.000141209 0.000018007 0.000140747 6 6 0.000143953 -0.000030380 0.000140096 7 1 0.000000419 0.000006201 -0.000002348 8 1 0.000001245 0.000024306 -0.000023267 9 1 0.000006689 -0.000020981 0.000029373 10 1 -0.000001788 -0.000009421 0.000033594 11 16 -0.000263979 -0.000105140 0.000010848 12 8 -0.000220686 -0.000095091 0.000149581 13 6 0.000038664 -0.000026375 -0.000157400 14 1 0.000028271 -0.000004532 -0.000041151 15 1 0.000002618 -0.000003103 -0.000009503 16 6 0.000056653 0.000053733 -0.000018113 17 1 0.000002449 0.000006290 -0.000002250 18 1 0.000011218 0.000002312 -0.000000674 19 8 -0.000092347 0.000061159 -0.000071645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263979 RMS 0.000075613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064831926 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56487 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550060 -1.210180 -0.287566 2 6 0 1.445314 -1.368309 0.466627 3 6 0 0.664575 -0.219608 0.957147 4 6 0 1.064932 1.126650 0.468199 5 6 0 2.322220 1.216388 -0.293756 6 6 0 3.016768 0.121219 -0.657295 7 1 0 3.129256 -2.060262 -0.646096 8 1 0 1.084753 -2.357466 0.749212 9 1 0 2.654906 2.219083 -0.563099 10 1 0 3.937888 0.186288 -1.233848 11 16 0 -2.287757 -0.406276 -0.432558 12 8 0 -2.388644 0.998252 -0.467927 13 6 0 0.318215 2.224458 0.673267 14 1 0 -0.636214 2.217908 1.183753 15 1 0 0.595855 3.206982 0.319418 16 6 0 -0.358403 -0.409424 1.809549 17 1 0 -0.646189 -1.381057 2.181788 18 1 0 -0.940672 0.395840 2.233802 19 8 0 -1.887169 -1.450344 -1.286524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870115 2.523789 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 1.089335 2.133685 3.468869 3.957208 3.392917 8 H 2.130328 1.090087 2.188658 3.495486 3.923205 9 H 3.441912 3.923369 3.495680 2.187465 1.090240 10 H 2.184408 3.394305 3.959771 3.469167 2.134306 11 S 4.906298 3.958517 3.268392 3.794963 4.889191 12 O 5.412994 4.601439 3.582760 3.580504 4.719127 13 C 4.207264 3.771077 2.484756 1.343437 2.442821 14 H 4.906007 4.208085 2.772163 2.144006 3.455200 15 H 4.868127 4.655806 3.486106 2.137744 2.705324 16 C 3.673997 2.444646 1.345029 2.486890 3.775301 17 H 4.042637 2.704870 2.137010 3.486103 4.656875 18 H 4.595847 3.453702 2.141365 2.770178 4.208125 19 O 4.554624 3.766393 3.613885 4.293583 5.080945 6 7 8 9 10 6 C 0.000000 7 H 2.184409 0.000000 8 H 3.443084 2.493032 0.000000 9 H 2.130927 4.306355 5.013217 0.000000 10 H 1.088627 2.458927 4.306227 2.495637 0.000000 11 S 5.335423 5.667918 4.071553 5.598166 6.304907 12 O 5.479373 6.311377 4.980638 5.190076 6.424246 13 C 3.670993 5.291644 4.646221 2.643625 4.570914 14 H 4.596720 5.985804 4.907606 3.725985 5.558298 15 H 4.041870 5.924035 5.602394 2.448360 4.765124 16 C 4.214105 4.573754 2.646107 4.649574 5.298608 17 H 4.871804 4.765735 2.449858 5.602913 5.927638 18 H 4.908685 5.557928 3.726533 4.906633 5.989061 19 O 5.187903 5.093788 3.714755 5.883748 6.050837 11 12 13 14 15 11 S 0.000000 12 O 1.408591 0.000000 13 C 3.864543 3.183236 0.000000 14 H 3.496626 2.699374 1.082393 0.000000 15 H 4.683622 3.795476 1.080576 1.800926 0.000000 16 C 2.957948 3.360109 2.947250 2.715082 4.026101 17 H 3.237243 3.964626 4.025599 3.734799 5.105017 18 H 3.093138 3.123918 2.713653 2.124907 3.732064 19 O 1.407057 2.630058 4.712608 4.596002 5.516806 16 17 18 19 16 C 0.000000 17 H 1.079562 0.000000 18 H 1.080499 1.801885 0.000000 19 O 3.606426 3.684294 4.086190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207157 0.6609628 0.5713285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6127092841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_TS_IRC2_PM6.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582659021E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037103 0.000026075 0.000008118 2 6 0.000009390 0.000009980 -0.000098881 3 6 0.000031370 0.000019741 -0.000048292 4 6 0.000062515 0.000066523 -0.000042077 5 6 0.000128344 0.000018748 0.000140445 6 6 0.000141419 -0.000028405 0.000141830 7 1 0.000001400 0.000005844 -0.000001749 8 1 0.000002491 0.000023854 -0.000023068 9 1 0.000004715 -0.000020609 0.000029166 10 1 -0.000003952 -0.000009155 0.000034902 11 16 -0.000251996 -0.000093555 0.000019769 12 8 -0.000195919 -0.000086364 0.000155761 13 6 0.000029093 -0.000041472 -0.000168873 14 1 0.000030883 -0.000006523 -0.000043636 15 1 0.000001322 -0.000003757 -0.000010758 16 6 0.000052443 0.000045820 -0.000022470 17 1 0.000002420 0.000005298 -0.000002456 18 1 0.000010261 0.000001876 -0.000001205 19 8 -0.000093302 0.000066080 -0.000066525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251996 RMS 0.000073389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070754419 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83049 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -0.00765 -9.83049 2 -0.00761 -9.56487 3 -0.00757 -9.29926 4 -0.00753 -9.03365 5 -0.00748 -8.76805 6 -0.00744 -8.50243 7 -0.00739 -8.23680 8 -0.00733 -7.97115 9 -0.00727 -7.70549 10 -0.00721 -7.43981 11 -0.00714 -7.17413 12 -0.00706 -6.90843 13 -0.00698 -6.64273 14 -0.00689 -6.37702 15 -0.00679 -6.11130 16 -0.00667 -5.84559 17 -0.00655 -5.57988 18 -0.00642 -5.31416 19 -0.00627 -5.04845 20 -0.00611 -4.78273 21 -0.00594 -4.51702 22 -0.00574 -4.25130 23 -0.00553 -3.98559 24 -0.00529 -3.71988 25 -0.00503 -3.45416 26 -0.00474 -3.18845 27 -0.00442 -2.92273 28 -0.00407 -2.65702 29 -0.00369 -2.39130 30 -0.00327 -2.12559 31 -0.00282 -1.85987 32 -0.00235 -1.59416 33 -0.00185 -1.32845 34 -0.00135 -1.06274 35 -0.00087 -0.79704 36 -0.00044 -0.53135 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26568 40 -0.00080 0.53130 41 -0.00206 0.79697 42 -0.00414 1.06266 43 -0.00719 1.32837 44 -0.01124 1.59408 45 -0.01619 1.85981 46 -0.02183 2.12553 47 -0.02789 2.39126 48 -0.03409 2.65698 49 -0.04012 2.92269 50 -0.04568 3.18835 51 -0.05051 3.45388 52 -0.05442 3.71905 53 -0.05739 3.98357 54 -0.05962 4.24788 55 -0.06130 4.51238 56 -0.06261 4.77690 57 -0.06369 5.04182 58 -0.06461 5.30711 59 -0.06541 5.57256 60 -0.06613 5.83808 61 -0.06676 6.10363 62 -0.06732 6.36919 63 -0.06783 6.63477 64 -0.06828 6.90036 65 -0.06869 7.16599 66 -0.06907 7.43163 67 -0.06940 7.69730 68 -0.06971 7.96299 69 -0.06999 8.22869 70 -0.07024 8.49441 71 -0.07047 8.76013 72 -0.07067 9.02586 73 -0.07085 9.29159 74 -0.07101 9.55733 75 -0.07115 9.82307 76 -0.07127 10.08881 77 -0.07138 10.35455 78 -0.07147 10.62028 79 -0.07155 10.88601 80 -0.07161 11.15173 81 -0.07167 11.41745 82 -0.07172 11.68317 83 -0.07176 11.94889 84 -0.07180 12.21462 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550060 -1.210180 -0.287566 2 6 0 1.445314 -1.368309 0.466627 3 6 0 0.664575 -0.219608 0.957147 4 6 0 1.064932 1.126650 0.468199 5 6 0 2.322220 1.216388 -0.293756 6 6 0 3.016768 0.121219 -0.657295 7 1 0 3.129256 -2.060262 -0.646096 8 1 0 1.084753 -2.357466 0.749212 9 1 0 2.654906 2.219083 -0.563099 10 1 0 3.937888 0.186288 -1.233848 11 16 0 -2.287757 -0.406276 -0.432558 12 8 0 -2.388644 0.998252 -0.467927 13 6 0 0.318215 2.224458 0.673267 14 1 0 -0.636214 2.217908 1.183753 15 1 0 0.595855 3.206982 0.319418 16 6 0 -0.358403 -0.409424 1.809549 17 1 0 -0.646189 -1.381057 2.181788 18 1 0 -0.940672 0.395840 2.233802 19 8 0 -1.887169 -1.450344 -1.286524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870115 2.523789 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 1.089335 2.133685 3.468869 3.957208 3.392917 8 H 2.130328 1.090087 2.188658 3.495486 3.923205 9 H 3.441912 3.923369 3.495680 2.187465 1.090240 10 H 2.184408 3.394305 3.959771 3.469167 2.134306 11 S 4.906298 3.958517 3.268392 3.794963 4.889191 12 O 5.412994 4.601439 3.582760 3.580504 4.719127 13 C 4.207264 3.771077 2.484756 1.343437 2.442821 14 H 4.906007 4.208085 2.772163 2.144006 3.455200 15 H 4.868127 4.655806 3.486106 2.137744 2.705324 16 C 3.673997 2.444646 1.345029 2.486890 3.775301 17 H 4.042637 2.704870 2.137010 3.486103 4.656875 18 H 4.595847 3.453702 2.141365 2.770178 4.208125 19 O 4.554624 3.766393 3.613885 4.293583 5.080945 6 7 8 9 10 6 C 0.000000 7 H 2.184409 0.000000 8 H 3.443084 2.493032 0.000000 9 H 2.130927 4.306355 5.013217 0.000000 10 H 1.088627 2.458927 4.306227 2.495637 0.000000 11 S 5.335423 5.667918 4.071553 5.598166 6.304907 12 O 5.479373 6.311377 4.980638 5.190076 6.424246 13 C 3.670993 5.291644 4.646221 2.643625 4.570914 14 H 4.596720 5.985804 4.907606 3.725985 5.558298 15 H 4.041870 5.924035 5.602394 2.448360 4.765124 16 C 4.214105 4.573754 2.646107 4.649574 5.298608 17 H 4.871804 4.765735 2.449858 5.602913 5.927638 18 H 4.908685 5.557928 3.726533 4.906633 5.989061 19 O 5.187903 5.093788 3.714755 5.883748 6.050837 11 12 13 14 15 11 S 0.000000 12 O 1.408591 0.000000 13 C 3.864543 3.183236 0.000000 14 H 3.496626 2.699374 1.082393 0.000000 15 H 4.683622 3.795476 1.080576 1.800926 0.000000 16 C 2.957948 3.360109 2.947250 2.715082 4.026101 17 H 3.237243 3.964626 4.025599 3.734799 5.105017 18 H 3.093138 3.123918 2.713653 2.124907 3.732064 19 O 1.407057 2.630058 4.712608 4.596002 5.516806 16 17 18 19 16 C 0.000000 17 H 1.079562 0.000000 18 H 1.080499 1.801885 0.000000 19 O 3.606426 3.684294 4.086190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207157 0.6609628 0.5713285 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843950 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855092 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582265 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.317291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834799 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843924 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.428345 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.571778 Mulliken charges: 1 1 C -0.110233 2 C -0.194934 3 C 0.098521 4 C 0.015901 5 C -0.148144 6 C -0.155993 7 H 0.146371 8 H 0.156050 9 H 0.150431 10 H 0.149115 11 S 1.144908 12 O -0.582265 13 C -0.317291 14 H 0.165201 15 H 0.156076 16 C -0.428345 17 H 0.160889 18 H 0.165521 19 O -0.571778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098521 4 C 0.015901 5 C 0.002287 6 C -0.006878 11 S 1.144908 12 O -0.582265 13 C 0.003986 16 C -0.101936 19 O -0.571778 APT charges: 1 1 C -0.110233 2 C -0.194934 3 C 0.098521 4 C 0.015901 5 C -0.148144 6 C -0.155993 7 H 0.146371 8 H 0.156050 9 H 0.150431 10 H 0.149115 11 S 1.144908 12 O -0.582265 13 C -0.317291 14 H 0.165201 15 H 0.156076 16 C -0.428345 17 H 0.160889 18 H 0.165521 19 O -0.571778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036138 2 C -0.038884 3 C 0.098521 4 C 0.015901 5 C 0.002287 6 C -0.006878 11 S 1.144908 12 O -0.582265 13 C 0.003986 16 C -0.101936 19 O -0.571778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.2631 Z= 1.4871 Tot= 1.5156 N-N= 3.286127092841D+02 E-N=-5.858656914002D+02 KE=-3.419244815648D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.541 -17.853 120.054 -34.987 10.027 44.915 This type of calculation cannot be archived. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 21 minutes 29.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 12:52:37 2017.