Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(2,8)) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=2,102=8/1,23; 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=2,102=8/23(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=2,102=8/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63291 0.13562 0. C -0.6328 1.59546 -0.00021 C 0.51283 2.27908 0.58623 C 1.56403 1.58948 1.09141 C 1.56396 0.14151 1.09151 C 0.51266 -0.54806 0.58647 C -1.77417 -0.54764 -0.34549 C -1.77394 2.27884 -0.34594 H 0.49508 3.36883 0.58613 H 2.43083 2.0973 1.51315 H 2.43073 -0.36634 1.51327 H 0.49483 -1.6378 0.58645 H -2.46656 -0.22674 -1.11799 H -2.46629 1.9578 -1.11843 S -3.09971 0.86606 1.01556 H -1.89022 3.33126 -0.11368 H -1.89073 -1.59993 -0.11279 O -4.41462 0.86481 0.46449 O -2.71085 0.86611 2.38536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632911 0.135624 0.000000 2 6 0 -0.632796 1.595457 -0.000212 3 6 0 0.512830 2.279083 0.586227 4 6 0 1.564034 1.589482 1.091414 5 6 0 1.563959 0.141509 1.091513 6 6 0 0.512665 -0.548055 0.586466 7 6 0 -1.774170 -0.547637 -0.345486 8 6 0 -1.773939 2.278844 -0.345937 9 1 0 0.495081 3.368832 0.586130 10 1 0 2.430834 2.097301 1.513148 11 1 0 2.430732 -0.366343 1.513268 12 1 0 0.494830 -1.637801 0.586446 13 1 0 -2.466564 -0.226742 -1.117993 14 1 0 -2.466291 1.957804 -1.118430 15 16 0 -3.099713 0.866062 1.015556 16 1 0 -1.890223 3.331263 -0.113677 17 1 0 -1.890726 -1.599933 -0.112786 18 8 0 -4.414621 0.864812 0.464486 19 8 0 -2.710850 0.866108 2.385357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459833 0.000000 3 C 2.500160 1.457297 0.000000 4 C 2.851571 2.453109 1.354914 0.000000 5 C 2.453095 2.851589 2.435038 1.447973 0.000000 6 C 1.457293 2.500183 2.827138 2.435039 1.354913 7 C 1.374292 2.452509 3.753506 4.216108 3.699053 8 C 2.452552 1.374318 2.469462 3.699089 4.216163 9 H 3.474126 2.181917 1.089894 2.136366 3.437081 10 H 3.940092 3.453684 2.137982 1.089533 2.180452 11 H 3.453673 3.940112 3.396473 2.180454 1.089535 12 H 2.181915 3.474142 3.916925 3.437084 2.136369 13 H 2.177958 2.816478 4.249743 4.942253 4.611143 14 H 2.816471 2.177937 3.447352 4.611138 4.942235 15 S 2.765864 2.765770 3.902745 4.720130 4.720231 16 H 3.435966 2.146397 2.715071 4.051905 4.853698 17 H 2.146387 3.435925 4.616543 4.853641 4.051889 18 O 3.879277 3.879689 5.127841 6.054957 6.054729 19 O 3.246747 3.246721 3.952908 4.524621 4.524717 6 7 8 9 10 6 C 0.000000 7 C 2.469443 0.000000 8 C 3.753570 2.826481 0.000000 9 H 3.916926 4.621270 2.684264 0.000000 10 H 3.396472 5.303987 4.601008 2.494653 0.000000 11 H 2.137981 4.600982 5.304047 4.307884 2.463644 12 H 1.089892 2.684272 4.621337 5.006633 4.307885 13 H 3.447351 1.085887 2.711782 4.960194 6.025661 14 H 4.249727 2.711772 1.085893 3.696789 5.561160 15 S 3.902963 2.368131 2.367972 4.401228 5.687750 16 H 4.616620 3.887553 1.083998 2.486125 4.779200 17 H 2.715085 1.084003 3.887533 5.556004 5.915157 18 O 5.127301 3.102104 3.103139 5.512720 7.034129 19 O 3.953089 3.214584 3.214591 4.447341 5.358498 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.561163 3.696763 0.000000 14 H 6.025639 4.960163 2.184546 0.000000 15 S 5.687914 4.401614 2.479341 2.479319 0.000000 16 H 5.915225 5.556100 3.741687 1.796600 2.969049 17 H 4.779204 2.486209 1.796576 3.741669 2.969164 18 O 7.033814 5.511865 2.736906 2.737927 1.425715 19 O 5.358670 4.447699 3.677969 3.678061 1.423927 16 17 18 19 16 H 0.000000 17 H 4.931196 0.000000 18 O 3.576344 3.574669 0.000000 19 O 3.604939 3.604813 2.567603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053059 0.7011092 0.6546221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7110859234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176718244E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.88D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125582 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172241 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412756 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412472 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844525 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849778 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844502 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824319 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659650 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834099 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672866 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643892 Mulliken charges: 1 1 C 0.051365 2 C 0.051041 3 C -0.172097 4 C -0.125582 5 C -0.125448 6 C -0.172241 7 C -0.412756 8 C -0.412472 9 H 0.155475 10 H 0.150232 11 H 0.150222 12 H 0.155498 13 H 0.175722 14 H 0.175681 15 S 1.340350 16 H 0.165866 17 H 0.165901 18 O -0.672866 19 O -0.643892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051365 2 C 0.051041 3 C -0.016622 4 C 0.024650 5 C 0.024774 6 C -0.016743 7 C -0.071132 8 C -0.070925 15 S 1.340350 18 O -0.672866 19 O -0.643892 APT charges: 1 1 C 0.051365 2 C 0.051041 3 C -0.172097 4 C -0.125582 5 C -0.125448 6 C -0.172241 7 C -0.412756 8 C -0.412472 9 H 0.155475 10 H 0.150232 11 H 0.150222 12 H 0.155498 13 H 0.175722 14 H 0.175681 15 S 1.340350 16 H 0.165866 17 H 0.165901 18 O -0.672866 19 O -0.643892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051365 2 C 0.051041 3 C -0.016622 4 C 0.024650 5 C 0.024774 6 C -0.016743 7 C -0.071132 8 C -0.070925 15 S 1.340350 18 O -0.672866 19 O -0.643892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0038 Z= -1.9526 Tot= 3.7678 N-N= 3.377110859234D+02 E-N=-6.035210948778D+02 KE=-3.434123740030D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 0.014 83.338 27.282 0.005 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026520 -0.000013872 -0.000014797 2 6 -0.000026969 0.000029718 -0.000008074 3 6 0.000004670 0.000006401 0.000006641 4 6 -0.000002053 0.000009533 -0.000000451 5 6 -0.000000236 -0.000009188 -0.000001117 6 6 0.000009647 -0.000004326 0.000007597 7 6 0.000011155 0.000014359 0.000008000 8 6 0.000031445 -0.000022888 -0.000002872 9 1 0.000002804 -0.000000277 -0.000003942 10 1 -0.000000560 0.000001014 0.000000522 11 1 -0.000000568 -0.000000794 0.000000730 12 1 0.000000657 -0.000000261 -0.000000598 13 1 0.000000048 -0.000001067 0.000000111 14 1 -0.000001259 0.000001502 0.000000687 15 16 -0.000006460 -0.000037933 0.000000673 16 1 0.000000729 -0.000000976 0.000004057 17 1 0.000004065 0.000000931 -0.000002569 18 8 0.000000045 0.000018549 0.000003097 19 8 -0.000000641 0.000009575 0.000002304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037933 RMS 0.000011216 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: 2 8 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701678 -0.727200 -0.663308 2 6 0 0.701791 0.727035 -0.663518 3 6 0 1.844067 1.412781 -0.080339 4 6 0 2.896879 0.722673 0.425913 5 6 0 2.896804 -0.722928 0.426013 6 6 0 1.843902 -1.413000 -0.080100 7 6 0 -0.454035 -1.404567 -0.998069 8 6 0 -0.453810 1.404534 -0.998514 9 1 0 1.826596 2.502398 -0.080288 10 1 0 3.762833 1.232085 0.847390 11 1 0 3.762730 -1.232373 0.847512 12 1 0 1.826344 -2.502613 -0.079970 13 1 0 -1.125866 -1.095336 -1.794183 14 1 0 -1.125596 1.095143 -1.794615 15 16 0 -1.759019 0.000425 0.341450 16 1 0 -0.571987 2.455312 -0.758969 17 1 0 -0.572486 -2.455217 -0.758081 18 8 0 -3.080170 -0.000798 -0.199017 19 8 0 -1.379453 0.000490 1.716083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454236 0.000000 3 C 2.494880 1.454352 0.000000 4 C 2.847357 2.450569 1.356818 0.000000 5 C 2.450554 2.847376 2.434318 1.445601 0.000000 6 C 1.454348 2.494904 2.825781 2.434319 1.356816 7 C 1.380783 2.447772 3.749793 4.216811 3.704154 8 C 2.447817 1.380812 2.474541 3.704193 4.216870 9 H 3.469244 2.181113 1.089757 2.137561 3.435755 10 H 3.935947 3.450782 2.138924 1.089504 2.179367 11 H 3.450771 3.935968 3.396913 2.179369 1.089506 12 H 2.181112 3.469262 3.915435 3.435758 2.137565 13 H 2.180440 2.817760 4.248342 4.941301 4.609754 14 H 2.817750 2.180419 3.443622 4.609749 4.941282 15 S 2.755723 2.755632 3.892927 4.712341 4.712438 16 H 3.429250 2.149084 2.717485 4.054506 4.851588 17 H 2.149073 3.429206 4.610908 4.851527 4.054488 18 O 3.878866 3.879270 5.124490 6.053021 6.052797 19 O 3.243786 3.243755 3.951301 4.524721 4.524819 6 7 8 9 10 6 C 0.000000 7 C 2.474520 0.000000 8 C 3.749862 2.809102 0.000000 9 H 3.915436 4.616056 2.692340 0.000000 10 H 3.396911 5.304679 4.606211 2.494653 0.000000 11 H 2.138923 4.606183 5.304744 4.307893 2.464458 12 H 1.089755 2.692348 4.616127 5.005011 4.307895 13 H 3.443619 1.086637 2.708154 4.959653 6.024464 14 H 4.248324 2.708141 1.086644 3.692522 5.558388 15 S 3.893137 2.339081 2.338930 4.392535 5.680124 16 H 4.610989 3.869076 1.084196 2.493196 4.781980 17 H 2.717500 1.084200 3.869053 5.549139 5.913435 18 O 5.123958 3.083122 3.084140 5.509668 7.031476 19 O 3.951487 3.193307 3.193304 4.445812 5.358597 11 12 13 14 15 11 H 0.000000 12 H 2.494660 0.000000 13 H 5.558390 3.692492 0.000000 14 H 6.024441 4.959617 2.190478 0.000000 15 S 5.680282 4.392906 2.482439 2.482419 0.000000 16 H 5.913508 5.549239 3.739726 1.796971 2.940482 17 H 4.781985 2.493284 1.796946 3.739704 2.940579 18 O 7.031165 5.508823 2.749886 2.750887 1.427427 19 O 5.358770 4.446175 3.686070 3.686151 1.426074 16 17 18 19 16 H 0.000000 17 H 4.910529 0.000000 18 O 3.554857 3.553196 0.000000 19 O 3.578272 3.578153 2.561259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207617 0.7029627 0.6560750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0019721470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 2.517815 -1.635791 -1.256890 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370026724909E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.62D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=4.09D-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 0.001021830 0.000958554 0.000623351 2 6 0.001020736 -0.000942606 0.000630868 3 6 -0.000518470 -0.000132993 -0.000486474 4 6 0.000229049 -0.000517681 -0.000003233 5 6 0.000230889 0.000518137 -0.000003881 6 6 -0.000513428 0.000135154 -0.000485573 7 6 -0.003542673 0.002019339 0.002781558 8 6 -0.003523897 -0.002025994 0.002771982 9 1 -0.000015406 -0.000016916 -0.000019514 10 1 -0.000015516 0.000005656 -0.000003990 11 1 -0.000015539 -0.000005423 -0.000003737 12 1 -0.000017577 0.000016388 -0.000016139 13 1 0.000363565 -0.000213376 -0.000127881 14 1 0.000362176 0.000213612 -0.000127247 15 16 0.005021945 -0.000045716 -0.005394470 16 1 -0.000220672 -0.000203606 0.000298533 17 1 -0.000217284 0.000203781 0.000291854 18 8 0.000666543 0.000022475 0.000510435 19 8 -0.000316270 0.000011215 -0.001236441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394470 RMS 0.001403841 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 = 0.000004803 at pt 43 Maximum DWI gradient std dev = 0.054948834 at pt 41 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704636 -0.723881 -0.661075 2 6 0 0.704752 0.723740 -0.661269 3 6 0 1.842611 1.412043 -0.082047 4 6 0 2.897489 0.721066 0.425750 5 6 0 2.897414 -0.721315 0.425850 6 6 0 1.842438 -1.412245 -0.081804 7 6 0 -0.467153 -1.395711 -0.985852 8 6 0 -0.466910 1.395687 -0.986313 9 1 0 1.825681 2.501494 -0.081331 10 1 0 3.762168 1.232540 0.847228 11 1 0 3.762058 -1.232823 0.847362 12 1 0 1.825374 -2.501693 -0.080938 13 1 0 -1.115064 -1.100782 -1.807233 14 1 0 -1.114796 1.100586 -1.807656 15 16 0 -1.751076 0.000346 0.332922 16 1 0 -0.583880 2.445721 -0.742242 17 1 0 -0.584315 -2.445646 -0.741457 18 8 0 -3.078173 -0.000719 -0.197404 19 8 0 -1.380484 0.000527 1.712328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447620 0.000000 3 C 2.488460 1.450511 0.000000 4 C 2.842123 2.447389 1.359439 0.000000 5 C 2.447384 2.842143 2.433472 1.442381 0.000000 6 C 1.450516 2.488482 2.824289 2.433467 1.359438 7 C 1.389217 2.443519 3.746379 4.218315 3.710529 8 C 2.443536 1.389230 2.480293 3.710555 4.218362 9 H 3.463508 2.180188 1.089582 2.139118 3.433998 10 H 3.930785 3.447062 2.140205 1.089459 2.177822 11 H 3.447063 3.930805 3.397558 2.177825 1.089461 12 H 2.180191 3.463523 3.913775 3.433998 2.139124 13 H 2.183355 2.820256 4.247164 4.940235 4.607671 14 H 2.820223 2.183340 3.438166 4.607664 4.940213 15 S 2.746463 2.746418 3.883256 4.705020 4.705092 16 H 3.422460 2.152289 2.718861 4.056916 4.849119 17 H 2.152286 3.422445 4.605058 4.849062 4.056891 18 O 3.879123 3.879502 5.120871 6.051267 6.051061 19 O 3.241224 3.241175 3.949747 4.524987 4.525096 6 7 8 9 10 6 C 0.000000 7 C 2.480280 0.000000 8 C 3.746427 2.791398 0.000000 9 H 3.913775 4.611231 2.701439 0.000000 10 H 3.397551 5.306133 4.612331 2.494484 0.000000 11 H 2.140207 4.612314 5.306186 4.307802 2.465364 12 H 1.089582 2.701434 4.611274 5.003187 4.307803 13 H 3.438159 1.086940 2.706727 4.960152 6.023118 14 H 4.247131 2.706714 1.086943 3.686346 5.554332 15 S 3.883395 2.310108 2.310074 4.384124 5.672626 16 H 4.605117 3.850918 1.084354 2.499179 4.783969 17 H 2.718859 1.084352 3.850919 5.542386 5.911421 18 O 5.120370 3.063508 3.064478 5.506571 7.028688 19 O 3.949945 3.172354 3.172342 4.444271 5.358463 11 12 13 14 15 11 H 0.000000 12 H 2.494498 0.000000 13 H 5.554335 3.686302 0.000000 14 H 6.023092 4.960098 2.201368 0.000000 15 S 5.672743 4.384345 2.489429 2.489469 0.000000 16 H 5.911490 5.542448 3.740862 1.796209 2.915165 17 H 4.783958 2.499206 1.796171 3.740849 2.915219 18 O 7.028399 5.505744 2.766855 2.767785 1.429137 19 O 5.358644 4.444596 3.697383 3.697432 1.428321 16 17 18 19 16 H 0.000000 17 H 4.891367 0.000000 18 O 3.536017 3.534543 0.000000 19 O 3.555062 3.555097 2.555235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360313 0.7046689 0.6574859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2763131892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263659956045E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-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 0.002108336 0.001976826 0.001445145 2 6 0.002106406 -0.001973498 0.001447182 3 6 -0.001054676 -0.000383517 -0.001121127 4 6 0.000483789 -0.001128024 -0.000035256 5 6 0.000483086 0.001129574 -0.000034821 6 6 -0.001056482 0.000386185 -0.001120049 7 6 -0.007995165 0.004965507 0.006699852 8 6 -0.007995420 -0.004960645 0.006700831 9 1 -0.000045471 -0.000042512 -0.000039893 10 1 -0.000035971 0.000017625 -0.000003925 11 1 -0.000036166 -0.000017523 -0.000003757 12 1 -0.000045864 0.000042735 -0.000039368 13 1 0.000713665 -0.000392587 -0.000447741 14 1 0.000713189 0.000392238 -0.000447427 15 16 0.011911418 -0.000044891 -0.012763051 16 1 -0.000536711 -0.000453670 0.000726076 17 1 -0.000536202 0.000453532 0.000725717 18 8 0.001567561 0.000023214 0.001178773 19 8 -0.000749323 0.000009432 -0.002867160 ------------------------------------------------------------------- Cartesian Forces: Max 0.012763051 RMS 0.003290110 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 = 0.000005551 at pt 69 Maximum DWI gradient std dev = 0.025512679 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708041 -0.720519 -0.658585 2 6 0 0.708155 0.720381 -0.658776 3 6 0 1.840968 1.411314 -0.083952 4 6 0 2.898248 0.719189 0.425646 5 6 0 2.898172 -0.719436 0.425746 6 6 0 1.840793 -1.411512 -0.083708 7 6 0 -0.480693 -1.386941 -0.973888 8 6 0 -0.480452 1.386926 -0.974348 9 1 0 1.824741 2.500587 -0.082124 10 1 0 3.761413 1.233006 0.847236 11 1 0 3.761300 -1.233288 0.847373 12 1 0 1.824428 -2.500782 -0.081722 13 1 0 -1.102980 -1.107566 -1.820507 14 1 0 -1.102718 1.107361 -1.820923 15 16 0 -1.743312 0.000321 0.324598 16 1 0 -0.594778 2.436690 -0.727146 17 1 0 -0.595206 -2.436609 -0.726366 18 8 0 -3.076134 -0.000694 -0.195892 19 8 0 -1.381442 0.000537 1.708647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440900 0.000000 3 C 2.481620 1.446055 0.000000 4 C 2.836428 2.443866 1.362559 0.000000 5 C 2.443860 2.836448 2.432605 1.438625 0.000000 6 C 1.446058 2.481641 2.822826 2.432599 1.362558 7 C 1.398793 2.439972 3.743304 4.220393 3.717696 8 C 2.439988 1.398804 2.486441 3.717723 4.220441 9 H 3.457578 2.179088 1.089395 2.140940 3.432016 10 H 3.925154 3.442853 2.141731 1.089403 2.175975 11 H 3.442853 3.925176 3.398376 2.175978 1.089405 12 H 2.179089 3.457593 3.912131 3.432015 2.140945 13 H 2.186244 2.823335 4.245846 4.938832 4.604945 14 H 2.823299 2.186229 3.431435 4.604941 4.938809 15 S 2.737771 2.737736 3.873612 4.697984 4.698048 16 H 3.416138 2.155927 2.719918 4.059552 4.846750 17 H 2.155924 3.416124 4.599363 4.846691 4.059524 18 O 3.879718 3.880085 5.117049 6.049611 6.049410 19 O 3.238773 3.238717 3.948118 4.525296 4.525406 6 7 8 9 10 6 C 0.000000 7 C 2.486427 0.000000 8 C 3.743351 2.773867 0.000000 9 H 3.912132 4.606858 2.711129 0.000000 10 H 3.398369 5.308114 4.619012 2.494227 0.000000 11 H 2.141733 4.618994 5.308168 4.307672 2.466294 12 H 1.089395 2.711122 4.606900 5.001369 4.307673 13 H 3.431422 1.087224 2.706661 4.961078 6.021416 14 H 4.245809 2.706645 1.087226 3.678929 5.549291 15 S 3.873731 2.281396 2.281391 4.375814 5.665214 16 H 4.599421 3.833282 1.084520 2.504837 4.785805 17 H 2.719912 1.084519 3.833286 5.535981 5.909519 18 O 5.116559 3.043563 3.044511 5.503447 7.025823 19 O 3.948319 3.151577 3.151558 4.442603 5.358168 11 12 13 14 15 11 H 0.000000 12 H 2.494240 0.000000 13 H 5.549289 3.678878 0.000000 14 H 6.021388 4.961018 2.214927 0.000000 15 S 5.665318 4.376001 2.497782 2.497830 0.000000 16 H 5.909590 5.536042 3.743722 1.794844 2.891571 17 H 4.785789 2.504858 1.794807 3.743707 2.891591 18 O 7.025539 5.502635 2.785297 2.786195 1.430849 19 O 5.358350 4.442930 3.709496 3.709530 1.430574 16 17 18 19 16 H 0.000000 17 H 4.873298 0.000000 18 O 3.518551 3.517114 0.000000 19 O 3.533662 3.533714 2.549363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511523 0.7063021 0.6588509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5406605004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610766917703E-03 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.85D-09 Max=3.23D-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 0.003435788 0.003029771 0.002535857 2 6 0.003433560 -0.003027214 0.002538691 3 6 -0.001726758 -0.000669732 -0.001965866 4 6 0.000842350 -0.001953794 -0.000062355 5 6 0.000841761 0.001955426 -0.000061813 6 6 -0.001728178 0.000672083 -0.001964696 7 6 -0.013390636 0.008530769 0.011340406 8 6 -0.013394256 -0.008522917 0.011342934 9 1 -0.000077350 -0.000073051 -0.000058063 10 1 -0.000066486 0.000036143 0.000006996 11 1 -0.000066689 -0.000036031 0.000007231 12 1 -0.000077673 0.000073257 -0.000057625 13 1 0.001153897 -0.000664740 -0.000858589 14 1 0.001153416 0.000663987 -0.000858223 15 16 0.019848438 -0.000051245 -0.021291603 16 1 -0.000859710 -0.000735277 0.001165416 17 1 -0.000859298 0.000735866 0.001165230 18 8 0.002717190 0.000026791 0.001879942 19 8 -0.001179368 0.000009911 -0.004803868 ------------------------------------------------------------------- Cartesian Forces: Max 0.021291603 RMS 0.005513756 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 = 0.000003322 at pt 70 Maximum DWI gradient std dev = 0.010992252 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711578 -0.717411 -0.655894 2 6 0 0.711690 0.717276 -0.656082 3 6 0 1.839224 1.410618 -0.086009 4 6 0 2.899115 0.717150 0.425567 5 6 0 2.899038 -0.717395 0.425668 6 6 0 1.839048 -1.410814 -0.085763 7 6 0 -0.494450 -1.378134 -0.962028 8 6 0 -0.494213 1.378126 -0.962485 9 1 0 1.823841 2.499713 -0.082777 10 1 0 3.760575 1.233504 0.847391 11 1 0 3.760460 -1.233784 0.847531 12 1 0 1.823525 -2.499907 -0.082371 13 1 0 -1.090167 -1.115293 -1.833233 14 1 0 -1.089910 1.115079 -1.833644 15 16 0 -1.735657 0.000304 0.316377 16 1 0 -0.605113 2.427947 -0.713037 17 1 0 -0.605536 -2.427858 -0.712259 18 8 0 -3.073999 -0.000675 -0.194481 19 8 0 -1.382314 0.000543 1.704922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434686 0.000000 3 C 2.474845 1.441194 0.000000 4 C 2.830696 2.440244 1.366008 0.000000 5 C 2.440238 2.830716 2.431760 1.434544 0.000000 6 C 1.441196 2.474867 2.821432 2.431755 1.366006 7 C 1.408820 2.437030 3.740398 4.222785 3.725324 8 C 2.437048 1.408832 2.492828 3.725353 4.222834 9 H 3.451881 2.177761 1.089209 2.142933 3.429919 10 H 3.919479 3.438404 2.143407 1.089344 2.173959 11 H 3.438402 3.919501 3.399339 2.173962 1.089345 12 H 2.177762 3.451896 3.910558 3.429919 2.142938 13 H 2.188772 2.826779 4.244332 4.937043 4.601600 14 H 2.826742 2.188758 3.423653 4.601598 4.937020 15 S 2.729356 2.729328 3.864022 4.691151 4.691208 16 H 3.410310 2.159539 2.720828 4.062371 4.844471 17 H 2.159536 3.410294 4.593793 4.844409 4.062340 18 O 3.880361 3.880717 5.113049 6.047960 6.047763 19 O 3.236247 3.236186 3.946397 4.525584 4.525694 6 7 8 9 10 6 C 0.000000 7 C 2.492813 0.000000 8 C 3.740446 2.756260 0.000000 9 H 3.910558 4.602744 2.721253 0.000000 10 H 3.399332 5.310356 4.625990 2.493879 0.000000 11 H 2.143409 4.625969 5.310412 4.307547 2.467288 12 H 1.089208 2.721246 4.602787 4.999620 4.307548 13 H 3.423636 1.087641 2.707491 4.962239 6.019326 14 H 4.244293 2.707471 1.087643 3.670518 5.543391 15 S 3.864128 2.252777 2.252791 4.367653 5.657854 16 H 4.593852 3.815821 1.084733 2.510418 4.787573 17 H 2.720821 1.084733 3.815825 5.529836 5.907707 18 O 5.112567 3.023341 3.024271 5.500296 7.022826 19 O 3.946601 3.130763 3.130738 4.440850 5.357691 11 12 13 14 15 11 H 0.000000 12 H 2.493893 0.000000 13 H 5.543385 3.670460 0.000000 14 H 6.019298 4.962176 2.230372 0.000000 15 S 5.657949 4.367817 2.506399 2.506452 0.000000 16 H 5.907780 5.529897 3.747622 1.792878 2.869019 17 H 4.787555 2.510436 1.792840 3.747603 2.869013 18 O 7.022547 5.499497 2.804187 2.805061 1.432528 19 O 5.357873 4.441179 3.721422 3.721443 1.432797 16 17 18 19 16 H 0.000000 17 H 4.855805 0.000000 18 O 3.501785 3.500374 0.000000 19 O 3.513240 3.513301 2.543527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662727 0.7079066 0.6601864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8023929278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246345690567E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004657164 0.003724744 0.003769421 2 6 0.004654046 -0.003722314 0.003773064 3 6 -0.002407365 -0.000907023 -0.002887932 4 6 0.001249431 -0.002830218 -0.000103671 5 6 0.001249042 0.002831812 -0.000103121 6 6 -0.002408449 0.000909212 -0.002886769 7 6 -0.018851232 0.012199367 0.016051301 8 6 -0.018857191 -0.012188883 0.016055105 9 1 -0.000104097 -0.000098775 -0.000069179 10 1 -0.000100964 0.000058365 0.000024757 11 1 -0.000101176 -0.000058229 0.000025052 12 1 -0.000104403 0.000098968 -0.000068727 13 1 0.001601441 -0.000977131 -0.001203516 14 1 0.001600921 0.000976129 -0.001203148 15 16 0.027736274 -0.000057876 -0.029878411 16 1 -0.001175616 -0.001011649 0.001578758 17 1 -0.001175154 0.001012482 0.001578607 18 8 0.004039154 0.000030546 0.002484719 19 8 -0.001501826 0.000010470 -0.006936310 ------------------------------------------------------------------- Cartesian Forces: Max 0.029878411 RMS 0.007753967 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007490106 at pt 12 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714959 -0.714775 -0.653041 2 6 0 0.715069 0.714642 -0.653227 3 6 0 1.837467 1.409975 -0.088160 4 6 0 2.900044 0.715053 0.425476 5 6 0 2.899967 -0.715297 0.425577 6 6 0 1.837290 -1.410170 -0.087914 7 6 0 -0.508242 -1.369187 -0.950132 8 6 0 -0.508010 1.369188 -0.950586 9 1 0 1.823001 2.498901 -0.083330 10 1 0 3.759675 1.234045 0.847651 11 1 0 3.759559 -1.234324 0.847794 12 1 0 1.822683 -2.499093 -0.082920 13 1 0 -1.077126 -1.123609 -1.844780 14 1 0 -1.076873 1.123386 -1.845188 15 16 0 -1.728042 0.000289 0.308154 16 1 0 -0.615303 2.419270 -0.699358 17 1 0 -0.615722 -2.419173 -0.698582 18 8 0 -3.071714 -0.000659 -0.193162 19 8 0 -1.383091 0.000549 1.701037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429417 0.000000 3 C 2.468538 1.436164 0.000000 4 C 2.825279 2.436743 1.369602 0.000000 5 C 2.436735 2.825300 2.430970 1.430350 0.000000 6 C 1.436165 2.468559 2.820145 2.430964 1.369600 7 C 1.418711 2.434540 3.737525 4.225254 3.733101 8 C 2.434561 1.418723 2.499341 3.733132 4.225306 9 H 3.446744 2.176207 1.089033 2.144999 3.427814 10 H 3.914112 3.433954 2.145129 1.089289 2.171907 11 H 3.433952 3.914135 3.400407 2.171909 1.089291 12 H 2.176208 3.446759 3.909100 3.427814 2.145004 13 H 2.190652 2.830358 4.242595 4.934837 4.597664 14 H 2.830320 2.190639 3.415063 4.597665 4.934814 15 S 2.720932 2.720909 3.854496 4.684425 4.684477 16 H 3.404993 2.162816 2.721822 4.065375 4.842325 17 H 2.162813 3.404976 4.588369 4.842261 4.065342 18 O 3.880766 3.881113 5.108911 6.046226 6.046034 19 O 3.233448 3.233382 3.944579 4.525795 4.525905 6 7 8 9 10 6 C 0.000000 7 C 2.499324 0.000000 8 C 3.737575 2.738375 0.000000 9 H 3.909100 4.598712 2.731666 0.000000 10 H 3.400400 5.312623 4.633040 2.493450 0.000000 11 H 2.145131 4.633018 5.312682 4.307461 2.468370 12 H 1.089032 2.731658 4.598757 4.997994 4.307462 13 H 3.415043 1.088270 2.708784 4.963469 6.016840 14 H 4.242554 2.708761 1.088272 3.661346 5.536771 15 S 3.854590 2.224109 2.224138 4.359614 5.650510 16 H 4.588430 3.798257 1.085034 2.516179 4.789408 17 H 2.721815 1.085035 3.798261 5.523890 5.906010 18 O 5.108436 3.002875 3.003789 5.497099 7.019663 19 O 3.944785 3.109700 3.109670 4.439004 5.357035 11 12 13 14 15 11 H 0.000000 12 H 2.493463 0.000000 13 H 5.536762 3.661283 0.000000 14 H 6.016812 4.963402 2.246995 0.000000 15 S 5.650597 4.359759 2.514351 2.514408 0.000000 16 H 5.906085 5.523953 3.751967 1.790332 2.846882 17 H 4.789388 2.516197 1.790293 3.751945 2.846853 18 O 7.019388 5.496312 2.822630 2.823483 1.434145 19 O 5.357218 4.439335 3.732313 3.732324 1.434962 16 17 18 19 16 H 0.000000 17 H 4.838443 0.000000 18 O 3.485147 3.483756 0.000000 19 O 3.493080 3.493147 2.537605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815491 0.7095248 0.6615089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0683261750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651244334887E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005341216 0.003811656 0.004950672 2 6 0.005337387 -0.003809210 0.004954889 3 6 -0.002923363 -0.001032862 -0.003704957 4 6 0.001613071 -0.003529275 -0.000189835 5 6 0.001612891 0.003530795 -0.000189277 6 6 -0.002924140 0.001034914 -0.003703804 7 6 -0.023425054 0.015513968 0.020251676 8 6 -0.023433174 -0.015501549 0.020256643 9 1 -0.000118854 -0.000112642 -0.000074810 10 1 -0.000132569 0.000081192 0.000043218 11 1 -0.000132785 -0.000081036 0.000043567 12 1 -0.000119148 0.000112831 -0.000074336 13 1 0.001951622 -0.001256017 -0.001365194 14 1 0.001951084 0.001254876 -0.001364904 15 16 0.034578075 -0.000063329 -0.037523309 16 1 -0.001470986 -0.001259246 0.001947178 17 1 -0.001470421 0.001260241 0.001946998 18 8 0.005415938 0.000033889 0.002908565 19 8 -0.001650790 0.000010805 -0.009112980 ------------------------------------------------------------------- Cartesian Forces: Max 0.037523309 RMS 0.009704572 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005919783 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22128 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717979 -0.712698 -0.650051 2 6 0 0.718087 0.712566 -0.650234 3 6 0 1.835771 1.409405 -0.090356 4 6 0 2.901000 0.712989 0.425339 5 6 0 2.900923 -0.713233 0.425441 6 6 0 1.835594 -1.409599 -0.090110 7 6 0 -0.521930 -1.360052 -0.938107 8 6 0 -0.521703 1.360060 -0.938558 9 1 0 1.822245 2.498176 -0.083821 10 1 0 3.758739 1.234635 0.847976 11 1 0 3.758621 -1.234913 0.848121 12 1 0 1.821924 -2.498366 -0.083408 13 1 0 -1.064308 -1.132208 -1.854682 14 1 0 -1.064059 1.131977 -1.855088 15 16 0 -1.720424 0.000276 0.299853 16 1 0 -0.625648 2.410510 -0.685700 17 1 0 -0.626063 -2.410407 -0.684925 18 8 0 -3.069244 -0.000645 -0.191926 19 8 0 -1.383763 0.000553 1.696905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425265 0.000000 3 C 2.462933 1.431176 0.000000 4 C 2.820395 2.433509 1.373190 0.000000 5 C 2.433501 2.820417 2.430265 1.426222 0.000000 6 C 1.431177 2.462955 2.819005 2.430259 1.373188 7 C 1.428083 2.432337 3.734613 4.227640 3.740797 8 C 2.432360 1.428096 2.505906 3.740830 4.227695 9 H 3.442344 2.174486 1.088874 2.147055 3.425790 10 H 3.909272 3.429687 2.146816 1.089244 2.169925 11 H 3.429683 3.909296 3.401546 2.169927 1.089245 12 H 2.174486 3.442359 3.907802 3.425789 2.147060 13 H 2.191729 2.833870 4.240649 4.932233 4.593208 14 H 2.833832 2.191717 3.405915 4.593211 4.932210 15 S 2.712279 2.712260 3.845052 4.677741 4.677789 16 H 3.400152 2.165616 2.723091 4.068566 4.840362 17 H 2.165614 3.400133 4.583133 4.840296 4.068531 18 O 3.880716 3.881055 5.104677 6.044344 6.044155 19 O 3.230209 3.230139 3.942660 4.525885 4.525997 6 7 8 9 10 6 C 0.000000 7 C 2.505888 0.000000 8 C 3.734666 2.720112 0.000000 9 H 3.907803 4.594658 2.742257 0.000000 10 H 3.401539 5.314755 4.640002 2.492948 0.000000 11 H 2.146817 4.639977 5.314817 4.307438 2.469549 12 H 1.088873 2.742248 4.594706 4.996542 4.307439 13 H 3.405891 1.089127 2.710185 4.964657 6.013991 14 H 4.240607 2.710161 1.089127 3.651662 5.529600 15 S 3.845137 2.195319 2.195360 4.351690 5.643164 16 H 4.583195 3.780425 1.085444 2.522324 4.791418 17 H 2.723082 1.085444 3.780429 5.518127 5.904456 18 O 5.104209 2.982211 2.983109 5.493856 7.016314 19 O 3.942869 3.088251 3.088216 4.437070 5.356208 11 12 13 14 15 11 H 0.000000 12 H 2.492961 0.000000 13 H 5.529588 3.651594 0.000000 14 H 6.013963 4.964589 2.264186 0.000000 15 S 5.643245 4.351819 2.520918 2.520980 0.000000 16 H 5.904535 5.518191 3.756301 1.787266 2.824726 17 H 4.791395 2.522341 1.787228 3.756276 2.824678 18 O 7.016043 5.493079 2.839887 2.840723 1.435676 19 O 5.356391 4.437403 3.741520 3.741523 1.437044 16 17 18 19 16 H 0.000000 17 H 4.820917 0.000000 18 O 3.468234 3.466862 0.000000 19 O 3.472670 3.472744 2.531508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971006 0.7111872 0.6628302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3433730887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113502528808E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005340797 0.003365833 0.005963776 2 6 0.005336533 -0.003363239 0.005968245 3 6 -0.003193012 -0.001029033 -0.004308256 4 6 0.001874801 -0.003931975 -0.000335636 5 6 0.001874799 0.003933410 -0.000335036 6 6 -0.003193491 0.001030956 -0.004307091 7 6 -0.026656148 0.018202559 0.023644170 8 6 -0.026666247 -0.018189154 0.023650194 9 1 -0.000119746 -0.000112942 -0.000078202 10 1 -0.000156553 0.000101774 0.000057209 11 1 -0.000156764 -0.000101605 0.000057603 12 1 -0.000120021 0.000113127 -0.000077713 13 1 0.002147535 -0.001457564 -0.001319842 14 1 0.002147001 0.001456406 -0.001319668 15 16 0.039882564 -0.000067011 -0.043709965 16 1 -0.001733664 -0.001464992 0.002262830 17 1 -0.001732949 0.001466065 0.002262560 18 8 0.006738375 0.000036564 0.003127214 19 8 -0.001613809 0.000010821 -0.011202392 ------------------------------------------------------------------- Cartesian Forces: Max 0.043709965 RMS 0.011217895 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004699744 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46555 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720522 -0.711165 -0.646931 2 6 0 0.720627 0.711034 -0.647112 3 6 0 1.834179 1.408926 -0.092558 4 6 0 2.901955 0.711022 0.425132 5 6 0 2.901878 -0.711265 0.425234 6 6 0 1.834002 -1.409119 -0.092311 7 6 0 -0.535418 -1.350734 -0.925909 8 6 0 -0.535196 1.350748 -0.926357 9 1 0 1.821593 2.497556 -0.084282 10 1 0 3.757787 1.235269 0.848328 11 1 0 3.757668 -1.235546 0.848475 12 1 0 1.821271 -2.497746 -0.083867 13 1 0 -1.052087 -1.140866 -1.862662 14 1 0 -1.051840 1.140628 -1.863068 15 16 0 -1.712783 0.000263 0.291437 16 1 0 -0.636312 2.401601 -0.671806 17 1 0 -0.636723 -2.401491 -0.671033 18 8 0 -3.066571 -0.000631 -0.190777 19 8 0 -1.384321 0.000557 1.692472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422199 0.000000 3 C 2.458118 1.426387 0.000000 4 C 2.816129 2.430616 1.376669 0.000000 5 C 2.430607 2.816152 2.429670 1.422286 0.000000 6 C 1.426388 2.458141 2.818045 2.429664 1.376667 7 C 1.436754 2.430281 3.731647 4.229856 3.748268 8 C 2.430307 1.436769 2.512478 3.748303 4.229914 9 H 3.438724 2.172686 1.088735 2.149044 3.423909 10 H 3.905045 3.425711 2.148415 1.089210 2.168082 11 H 3.425707 3.905070 3.402732 2.168085 1.089211 12 H 2.172685 3.438740 3.906703 3.423908 2.149049 13 H 2.191982 2.837184 4.238542 4.929293 4.588340 14 H 2.837145 2.191972 3.396439 4.588345 4.929272 15 S 2.703265 2.703249 3.835717 4.671066 4.671110 16 H 3.395722 2.167927 2.724749 4.071935 4.838617 17 H 2.167925 3.395701 4.578129 4.838549 4.071899 18 O 3.880078 3.880409 5.100377 6.042275 6.042090 19 O 3.226409 3.226335 3.940632 4.525822 4.525934 6 7 8 9 10 6 C 0.000000 7 C 2.512458 0.000000 8 C 3.731702 2.701482 0.000000 9 H 3.906703 4.590553 2.752946 0.000000 10 H 3.402725 5.316666 4.646778 2.492384 0.000000 11 H 2.148417 4.646751 5.316731 4.307491 2.470816 12 H 1.088734 2.752935 4.590603 4.995302 4.307491 13 H 3.396412 1.090182 2.711454 4.965761 6.010854 14 H 4.238499 2.711428 1.090182 3.641696 5.522059 15 S 3.835793 2.166406 2.166459 4.343898 5.635823 16 H 4.578193 3.762281 1.085961 2.528969 4.793666 17 H 2.724739 1.085963 3.762286 5.512554 5.903067 18 O 5.099916 2.961407 2.962290 5.490576 7.012777 19 O 3.940842 3.066356 3.066316 4.435058 5.355218 11 12 13 14 15 11 H 0.000000 12 H 2.492397 0.000000 13 H 5.522044 3.641623 0.000000 14 H 6.010826 4.965691 2.281494 0.000000 15 S 5.635898 4.344012 2.525636 2.525702 0.000000 16 H 5.903147 5.512620 3.760329 1.783765 2.802329 17 H 4.793642 2.528984 1.783727 3.760303 2.802263 18 O 7.012509 5.489809 2.855430 2.856251 1.437105 19 O 5.355402 4.435393 3.748627 3.748622 1.439022 16 17 18 19 16 H 0.000000 17 H 4.803092 0.000000 18 O 3.450836 3.449483 0.000000 19 O 3.451716 3.451796 2.525192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129956 0.7129114 0.6641558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6303404347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167582953994E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004764092 0.002627544 0.006787064 2 6 0.004759572 -0.002624692 0.006791496 3 6 -0.003234028 -0.000912347 -0.004677782 4 6 0.002021743 -0.004040234 -0.000538205 5 6 0.002021905 0.004041581 -0.000537521 6 6 -0.003234243 0.000914159 -0.004676593 7 6 -0.028547539 0.020161838 0.026174269 8 6 -0.028559395 -0.020148411 0.026181262 9 1 -0.000108844 -0.000101864 -0.000082321 10 1 -0.000171391 0.000118093 0.000063764 11 1 -0.000171599 -0.000117909 0.000064188 12 1 -0.000109094 0.000102040 -0.000081827 13 1 0.002184774 -0.001573895 -0.001110204 14 1 0.002184271 0.001572834 -0.001110143 15 16 0.043586023 -0.000068890 -0.048331791 16 1 -0.001953779 -0.001622054 0.002524410 17 1 -0.001952884 0.001623128 0.002524016 18 8 0.007929283 0.000038539 0.003149673 19 8 -0.001408866 0.000010540 -0.013113752 ------------------------------------------------------------------- Cartesian Forces: Max 0.048331791 RMS 0.012281712 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792358 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70982 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722536 -0.710106 -0.643675 2 6 0 0.722639 0.709977 -0.643854 3 6 0 1.832713 1.408550 -0.094739 4 6 0 2.902892 0.709189 0.424835 5 6 0 2.902815 -0.709431 0.424937 6 6 0 1.832536 -1.408742 -0.094491 7 6 0 -0.548641 -1.341273 -0.913521 8 6 0 -0.548425 1.341293 -0.913967 9 1 0 1.821061 2.497057 -0.084745 10 1 0 3.756840 1.235937 0.848670 11 1 0 3.756720 -1.236213 0.848819 12 1 0 1.820738 -2.497245 -0.084326 13 1 0 -1.040751 -1.149433 -1.868598 14 1 0 -1.040506 1.149190 -1.869004 15 16 0 -1.705122 0.000251 0.282893 16 1 0 -0.647363 2.392530 -0.657521 17 1 0 -0.647768 -2.392415 -0.656750 18 8 0 -3.063688 -0.000618 -0.189723 19 8 0 -1.384748 0.000560 1.687704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420084 0.000000 3 C 2.454084 1.421899 0.000000 4 C 2.812484 2.428085 1.379980 0.000000 5 C 2.428076 2.812508 2.429202 1.418620 0.000000 6 C 1.421899 2.454107 2.817291 2.429195 1.379978 7 C 1.444672 2.428271 3.728643 4.231863 3.755429 8 C 2.428300 1.444688 2.519023 3.755467 4.231925 9 H 3.435849 2.170896 1.088615 2.150930 3.422211 10 H 3.901433 3.422081 2.149902 1.089186 2.166417 11 H 3.422076 3.901458 3.403950 2.166420 1.089187 12 H 2.170895 3.435865 3.905827 3.422210 2.150935 13 H 2.191489 2.840237 4.236348 4.926117 4.583188 14 H 2.840199 2.191479 3.386839 4.583196 4.926096 15 S 2.693818 2.693806 3.826511 4.664389 4.664430 16 H 3.391632 2.169810 2.726851 4.075468 4.837110 17 H 2.169807 3.391610 4.573399 4.837040 4.075429 18 O 3.878780 3.879104 5.096030 6.039998 6.039816 19 O 3.221959 3.221880 3.938476 4.525576 4.525689 6 7 8 9 10 6 C 0.000000 7 C 2.519001 0.000000 8 C 3.728701 2.682567 0.000000 9 H 3.905828 4.586408 2.763668 0.000000 10 H 3.403942 5.318317 4.653309 2.491771 0.000000 11 H 2.149903 4.653280 5.318385 4.307624 2.472151 12 H 1.088615 2.763655 4.586460 4.994302 4.307624 13 H 3.386809 1.091397 2.712457 4.966788 6.007529 14 H 4.236305 2.712432 1.091396 3.631652 5.514327 15 S 3.826579 2.137415 2.137478 4.336261 5.628503 16 H 4.573463 3.743871 1.086578 2.536161 4.796177 17 H 2.726840 1.086580 3.743876 5.507199 5.901847 18 O 5.095576 2.940528 2.941395 5.487273 7.009060 19 O 3.938689 3.044005 3.043959 4.432976 5.354069 11 12 13 14 15 11 H 0.000000 12 H 2.491784 0.000000 13 H 5.514310 3.631575 0.000000 14 H 6.007503 4.966717 2.298623 0.000000 15 S 5.628573 4.336361 2.528255 2.528326 0.000000 16 H 5.901930 5.507266 3.763903 1.779929 2.779609 17 H 4.796150 2.536174 1.779892 3.763876 2.779528 18 O 7.008796 5.486517 2.868915 2.869722 1.438426 19 O 5.354253 4.433313 3.753412 3.753401 1.440880 16 17 18 19 16 H 0.000000 17 H 4.784945 0.000000 18 O 3.432873 3.431541 0.000000 19 O 3.430063 3.430151 2.518645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292659 0.7147068 0.6654879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9305656634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225338986293E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-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 0.003811503 0.001822357 0.007445793 2 6 0.003806865 -0.001819188 0.007450011 3 6 -0.003109150 -0.000715268 -0.004841547 4 6 0.002065475 -0.003914997 -0.000786564 5 6 0.002065762 0.003916274 -0.000785765 6 6 -0.003109114 0.000716979 -0.004840315 7 6 -0.029302965 0.021380318 0.027899239 8 6 -0.029316349 -0.021367691 0.027907078 9 1 -0.000089899 -0.000082970 -0.000089198 10 1 -0.000177232 0.000129142 0.000061778 11 1 -0.000177427 -0.000128948 0.000062223 12 1 -0.000090119 0.000083139 -0.000088709 13 1 0.002088383 -0.001617653 -0.000798984 14 1 0.002087915 0.001616746 -0.000799018 15 16 0.045815854 -0.000069132 -0.051467711 16 1 -0.002124111 -0.001728101 0.002733339 17 1 -0.002123010 0.001729109 0.002732780 18 8 0.008939937 0.000039866 0.002993512 19 8 -0.001062317 0.000010015 -0.014787943 ------------------------------------------------------------------- Cartesian Forces: Max 0.051467711 RMS 0.012940666 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171150 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95409 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724006 -0.709437 -0.640267 2 6 0 0.724108 0.709309 -0.640444 3 6 0 1.831377 1.408284 -0.096883 4 6 0 2.903797 0.707511 0.424430 5 6 0 2.903721 -0.707753 0.424532 6 6 0 1.831200 -1.408475 -0.096634 7 6 0 -0.561558 -1.331734 -0.900941 8 6 0 -0.561348 1.331759 -0.901383 9 1 0 1.820655 2.496683 -0.085239 10 1 0 3.755914 1.236627 0.848967 11 1 0 3.755793 -1.236902 0.849119 12 1 0 1.820331 -2.496871 -0.084818 13 1 0 -1.030511 -1.157829 -1.872485 14 1 0 -1.030270 1.157581 -1.872891 15 16 0 -1.697450 0.000240 0.274220 16 1 0 -0.658809 2.383323 -0.642739 17 1 0 -0.659208 -2.383202 -0.641972 18 8 0 -3.060598 -0.000605 -0.188782 19 8 0 -1.385026 0.000564 1.682581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418747 0.000000 3 C 2.450771 1.417770 0.000000 4 C 2.809415 2.425903 1.383089 0.000000 5 C 2.425893 2.809440 2.428869 1.415264 0.000000 6 C 1.417769 2.450795 2.816759 2.428862 1.383086 7 C 1.451854 2.426243 3.725634 4.233653 3.762232 8 C 2.426273 1.451871 2.525512 3.762273 4.233717 9 H 3.433643 2.169188 1.088514 2.152695 3.420717 10 H 3.898390 3.418810 2.151264 1.089173 2.164946 11 H 3.418804 3.898417 3.405188 2.164948 1.089174 12 H 2.169187 3.433660 3.905189 3.420716 2.152700 13 H 2.190376 2.843029 4.234159 4.922814 4.577886 14 H 2.842992 2.190368 3.377289 4.577895 4.922794 15 S 2.683911 2.683902 3.817450 4.657711 4.657749 16 H 3.387824 2.171355 2.729411 4.079136 4.835849 17 H 2.171353 3.387801 4.568972 4.835776 4.079096 18 O 3.876791 3.877109 5.091643 6.037505 6.037327 19 O 3.216791 3.216708 3.936168 4.525122 4.525235 6 7 8 9 10 6 C 0.000000 7 C 2.525488 0.000000 8 C 3.725694 2.663493 0.000000 9 H 3.905189 4.582258 2.774361 0.000000 10 H 3.405180 5.319701 4.659563 2.491126 0.000000 11 H 2.151266 4.659530 5.319773 4.307835 2.473529 12 H 1.088514 2.774346 4.582312 4.993554 4.307835 13 H 3.377256 1.092729 2.713153 4.967782 6.004130 14 H 4.234116 2.713128 1.092727 3.621694 5.506570 15 S 3.817510 2.108414 2.108486 4.328799 5.621224 16 H 4.569038 3.725288 1.087281 2.543894 4.798945 17 H 2.729399 1.087284 3.725293 5.502086 5.900793 18 O 5.091196 2.919636 2.920487 5.483958 7.005176 19 O 3.936383 3.021209 3.021158 4.430823 5.352759 11 12 13 14 15 11 H 0.000000 12 H 2.491139 0.000000 13 H 5.506549 3.621614 0.000000 14 H 6.004105 4.967710 2.315410 0.000000 15 S 5.621289 4.328886 2.528689 2.528765 0.000000 16 H 5.900879 5.502154 3.766987 1.775866 2.756569 17 H 4.798915 2.543905 1.775829 3.766961 2.756475 18 O 7.004916 5.483213 2.880151 2.880946 1.439633 19 O 5.352943 4.431162 3.755801 3.755785 1.442598 16 17 18 19 16 H 0.000000 17 H 4.766525 0.000000 18 O 3.414349 3.413038 0.000000 19 O 3.407645 3.407741 2.511880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459188 0.7165781 0.6668260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2444607747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285041977042E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-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 0.002670046 0.001092991 0.007974442 2 6 0.002665354 -0.001089496 0.007978340 3 6 -0.002884495 -0.000472244 -0.004841127 4 6 0.002024970 -0.003628535 -0.001068319 5 6 0.002025343 0.003629773 -0.001067389 6 6 -0.002884219 0.000473858 -0.004839852 7 6 -0.029153800 0.021886266 0.028903469 8 6 -0.029168495 -0.021875117 0.028912031 9 1 -0.000066728 -0.000059710 -0.000099979 10 1 -0.000175217 0.000134578 0.000051036 11 1 -0.000175391 -0.000134378 0.000051497 12 1 -0.000066916 0.000059878 -0.000099504 13 1 0.001893514 -0.001608635 -0.000442810 14 1 0.001893073 0.001607902 -0.000442912 15 16 0.046741156 -0.000067948 -0.053243372 16 1 -0.002240269 -0.001783463 0.002892134 17 1 -0.002238947 0.001784352 0.002891380 18 8 0.009740920 0.000040622 0.002675938 19 8 -0.000599899 0.000009307 -0.016185003 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243372 RMS 0.013248089 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670699 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19835 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724944 -0.709072 -0.636681 2 6 0 0.725043 0.708946 -0.636857 3 6 0 1.830164 1.408131 -0.098979 4 6 0 2.904663 0.705998 0.423899 5 6 0 2.904587 -0.706239 0.424002 6 6 0 1.829988 -1.408322 -0.098730 7 6 0 -0.574142 -1.322193 -0.888171 8 6 0 -0.573939 1.322223 -0.888609 9 1 0 1.820375 2.496437 -0.085797 10 1 0 3.755023 1.237326 0.849184 11 1 0 3.754901 -1.237600 0.849339 12 1 0 1.820050 -2.496624 -0.085374 13 1 0 -1.021507 -1.166035 -1.874391 14 1 0 -1.021267 1.165783 -1.874798 15 16 0 -1.689785 0.000229 0.265429 16 1 0 -0.670621 2.374024 -0.627378 17 1 0 -0.671013 -2.373900 -0.626615 18 8 0 -3.057306 -0.000591 -0.187977 19 8 0 -1.385135 0.000567 1.677090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418018 0.000000 3 C 2.448098 1.414025 0.000000 4 C 2.806854 2.424036 1.385979 0.000000 5 C 2.424025 2.806880 2.428673 1.412238 0.000000 6 C 1.414024 2.448123 2.816453 2.428666 1.385977 7 C 1.458352 2.424163 3.722659 4.235230 3.768654 8 C 2.424196 1.458370 2.531918 3.768697 4.235298 9 H 3.432016 2.167613 1.088430 2.154331 3.419436 10 H 3.895849 3.415886 2.152503 1.089169 2.163670 11 H 3.415880 3.895876 3.406437 2.163672 1.089169 12 H 2.167612 3.432033 3.904792 3.419435 2.154335 13 H 2.188797 2.845607 4.232074 4.919497 4.572552 14 H 2.845570 2.188790 3.367926 4.572563 4.919479 15 S 2.673542 2.673536 3.808546 4.651040 4.651074 16 H 3.384253 2.172661 2.732413 4.082909 4.834825 17 H 2.172659 3.384230 4.564871 4.834750 4.082866 18 O 3.874106 3.874417 5.087218 6.034794 6.034619 19 O 3.210850 3.210764 3.933677 4.524433 4.524546 6 7 8 9 10 6 C 0.000000 7 C 2.531892 0.000000 8 C 3.722721 2.644416 0.000000 9 H 3.904793 4.578150 2.784965 0.000000 10 H 3.406428 5.320828 4.665517 2.490464 0.000000 11 H 2.152504 4.665481 5.320903 4.308120 2.474925 12 H 1.088430 2.784947 4.578206 4.993062 4.308120 13 H 3.367892 1.094144 2.713579 4.968809 6.000770 14 H 4.232031 2.713555 1.094141 3.611938 5.498922 15 S 3.808599 2.079484 2.079563 4.321532 5.614010 16 H 4.564937 3.706662 1.088060 2.552128 4.801942 17 H 2.732399 1.088063 3.706668 5.497243 5.899892 18 O 5.086778 2.898794 2.899627 5.480636 7.001141 19 O 3.933894 2.997994 2.997937 4.428593 5.351283 11 12 13 14 15 11 H 0.000000 12 H 2.490477 0.000000 13 H 5.498900 3.611855 0.000000 14 H 6.000746 4.968738 2.331818 0.000000 15 S 5.614069 4.321606 2.526973 2.527054 0.000000 16 H 5.899980 5.497311 3.769639 1.771681 2.733258 17 H 4.801909 2.552136 1.771646 3.769615 2.733153 18 O 7.000885 5.479901 2.889071 2.889853 1.440726 19 O 5.351467 4.428934 3.755822 3.755800 1.444160 16 17 18 19 16 H 0.000000 17 H 4.747924 0.000000 18 O 3.395311 3.394023 0.000000 19 O 3.384436 3.384541 2.504922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629457 0.7185279 0.6681684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5718746288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345237222659E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001479324 0.000504545 0.008400684 2 6 0.001474597 -0.000500741 0.008404237 3 6 -0.002612628 -0.000212972 -0.004715391 4 6 0.001918750 -0.003243801 -0.001372310 5 6 0.001919216 0.003245012 -0.001371234 6 6 -0.002612118 0.000214530 -0.004714054 7 6 -0.028294135 0.021721790 0.029264412 8 6 -0.028309912 -0.021712651 0.029273576 9 1 -0.000042507 -0.000034938 -0.000115105 10 1 -0.000166678 0.000134571 0.000031735 11 1 -0.000166837 -0.000134360 0.000032198 12 1 -0.000042659 0.000035092 -0.000114650 13 1 0.001635322 -0.001566754 -0.000084578 14 1 0.001634895 0.001566197 -0.000084703 15 16 0.046514652 -0.000065634 -0.053778095 16 1 -0.002300333 -0.001789980 0.003003736 17 1 -0.002298790 0.001790701 0.003002792 18 8 0.010314715 0.000040902 0.002212506 19 8 -0.000044875 0.000008493 -0.017275755 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778095 RMS 0.013249262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284594 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44262 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725368 -0.708934 -0.632882 2 6 0 0.725465 0.708809 -0.633055 3 6 0 1.829062 1.408091 -0.101023 4 6 0 2.905480 0.704651 0.423224 5 6 0 2.905404 -0.704891 0.423327 6 6 0 1.828885 -1.408281 -0.100774 7 6 0 -0.586376 -1.312740 -0.875212 8 6 0 -0.586180 1.312773 -0.875646 9 1 0 1.820216 2.496317 -0.086453 10 1 0 3.754180 1.238020 0.849280 11 1 0 3.754058 -1.238293 0.849437 12 1 0 1.819890 -2.496503 -0.086028 13 1 0 -1.013812 -1.174092 -1.874430 14 1 0 -1.013575 1.173838 -1.874838 15 16 0 -1.682147 0.000219 0.256532 16 1 0 -0.682751 2.364692 -0.611355 17 1 0 -0.683134 -2.364564 -0.610597 18 8 0 -3.053821 -0.000578 -0.187338 19 8 0 -1.385049 0.000569 1.671221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445978 1.410666 0.000000 4 C 2.804723 2.422439 1.388647 0.000000 5 C 2.422427 2.804751 2.428611 1.409542 0.000000 6 C 1.410665 2.446003 2.816372 2.428603 1.388644 7 C 1.464233 2.422030 3.719762 4.236610 3.774681 8 C 2.422064 1.464252 2.538212 3.774727 4.236680 9 H 3.430876 2.166203 1.088359 2.155838 3.418368 10 H 3.893730 3.413283 2.153621 1.089173 2.162581 11 H 3.413276 3.893760 3.407687 2.162584 1.089174 12 H 2.166202 3.430894 3.904634 3.418366 2.155843 13 H 2.186907 2.848054 4.230198 4.916273 4.567286 14 H 2.848018 2.186901 3.358851 4.567299 4.916257 15 S 2.662721 2.662717 3.799807 4.644387 4.644419 16 H 3.380894 2.173820 2.735824 4.086747 4.834022 17 H 2.173819 3.380870 4.561110 4.833945 4.086701 18 O 3.870730 3.871033 5.082750 6.031866 6.031695 19 O 3.204082 3.203992 3.930964 4.523480 4.523594 6 7 8 9 10 6 C 0.000000 7 C 2.538183 0.000000 8 C 3.719826 2.625513 0.000000 9 H 3.904634 4.574138 2.795414 0.000000 10 H 3.407678 5.321718 4.671155 2.489805 0.000000 11 H 2.153621 4.671116 5.321796 4.308473 2.476312 12 H 1.088359 2.795393 4.574194 4.992820 4.308473 13 H 3.358814 1.095610 2.713842 4.969957 5.997552 14 H 4.230156 2.713820 1.095607 3.602449 5.491487 15 S 3.799853 2.050712 2.050797 4.314474 5.606884 16 H 4.561178 3.688145 1.088903 2.560799 4.805123 17 H 2.735807 1.088907 3.688152 5.492691 5.899120 18 O 5.082317 2.878060 2.878873 5.477307 6.996970 19 O 3.931183 2.974388 2.974324 4.426273 5.349630 11 12 13 14 15 11 H 0.000000 12 H 2.489818 0.000000 13 H 5.491462 3.602364 0.000000 14 H 5.997530 4.969886 2.347929 0.000000 15 S 5.606939 4.314536 2.523227 2.523313 0.000000 16 H 5.899211 5.492759 3.771996 1.767475 2.709752 17 H 4.805087 2.560803 1.767441 3.771973 2.709638 18 O 6.996718 5.476584 2.895695 2.896465 1.441705 19 O 5.349815 4.426615 3.753570 3.753543 1.445549 16 17 18 19 16 H 0.000000 17 H 4.729257 0.000000 18 O 3.375835 3.374572 0.000000 19 O 3.360424 3.360541 2.497808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803265 0.7205582 0.6695126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9123153952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404680121227E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333062 0.000070654 0.008741939 2 6 0.000328304 -0.000066605 0.008745152 3 6 -0.002330597 0.000039559 -0.004495720 4 6 0.001763323 -0.002809948 -0.001688806 5 6 0.001763854 0.002811164 -0.001687574 6 6 -0.002329836 -0.000038051 -0.004494327 7 6 -0.026870410 0.020931768 0.029043683 8 6 -0.026887071 -0.020925047 0.029053324 9 1 -0.000019538 -0.000010734 -0.000134453 10 1 -0.000152815 0.000129598 0.000004191 11 1 -0.000152950 -0.000129381 0.000004656 12 1 -0.000019654 0.000010881 -0.000134026 13 1 0.001344975 -0.001509348 0.000246269 14 1 0.001344540 0.001508935 0.000246145 15 16 0.045259278 -0.000062318 -0.053172247 16 1 -0.002304198 -0.001750244 0.003071072 17 1 -0.002302442 0.001750768 0.003069937 18 8 0.010650684 0.000040757 0.001617702 19 8 0.000581493 0.000007593 -0.018036919 ------------------------------------------------------------------- Cartesian Forces: Max 0.053172247 RMS 0.012979136 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= -0.0000959129 Current lowest Hessian eigenvalue = 0.0004005503 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994451 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68689 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725299 -0.708961 -0.628823 2 6 0 0.725394 0.708838 -0.628996 3 6 0 1.828053 1.408161 -0.103015 4 6 0 2.906244 0.703464 0.422381 5 6 0 2.906168 -0.703703 0.422485 6 6 0 1.827876 -1.408350 -0.102765 7 6 0 -0.598243 -1.303475 -0.862066 8 6 0 -0.598055 1.303511 -0.862495 9 1 0 1.820168 2.496318 -0.087246 10 1 0 3.753398 1.238697 0.849208 11 1 0 3.753275 -1.238969 0.849367 12 1 0 1.819842 -2.496504 -0.086818 13 1 0 -1.007450 -1.182096 -1.872734 14 1 0 -1.007215 1.181840 -1.873142 15 16 0 -1.674560 0.000208 0.247545 16 1 0 -0.695140 2.355395 -0.594570 17 1 0 -0.695513 -2.355264 -0.593819 18 8 0 -3.050151 -0.000564 -0.186903 19 8 0 -1.384735 0.000572 1.664962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444329 1.407680 0.000000 4 C 2.802944 2.421060 1.391092 0.000000 5 C 2.421047 2.802974 2.428673 1.407167 0.000000 6 C 1.407679 2.444356 2.816511 2.428664 1.391089 7 C 1.469562 2.419864 3.716993 4.237810 3.780304 8 C 2.419899 1.469583 2.544358 3.780354 4.237884 9 H 3.430140 2.164973 1.088300 2.157222 3.417508 10 H 3.891957 3.410960 2.154623 1.089186 2.161668 11 H 3.410952 3.891988 3.408930 2.161671 1.089186 12 H 2.164972 3.430159 3.904707 3.417506 2.157227 13 H 2.184855 2.850485 4.228642 4.913236 4.562159 14 H 2.850450 2.184849 3.350122 4.562174 4.913222 15 S 2.651465 2.651463 3.791242 4.637769 4.637798 16 H 3.377735 2.174914 2.739595 4.090603 4.833415 17 H 2.174913 3.377712 4.557701 4.833336 4.090555 18 O 3.866671 3.866967 5.078229 6.028725 6.028557 19 O 3.196425 3.196331 3.927983 4.522231 4.522345 6 7 8 9 10 6 C 0.000000 7 C 2.544326 0.000000 8 C 3.717058 2.606986 0.000000 9 H 3.904707 4.570283 2.805638 0.000000 10 H 3.408921 5.322394 4.676459 2.489164 0.000000 11 H 2.154624 4.676417 5.322475 4.308888 2.477666 12 H 1.088300 2.805612 4.570340 4.992822 4.308887 13 H 3.350083 1.097102 2.714117 4.971330 5.994571 14 H 4.228601 2.714098 1.097098 3.593240 5.484329 15 S 3.791281 2.022198 2.022288 4.307641 5.599873 16 H 4.557769 3.669914 1.089802 2.569827 4.808430 17 H 2.739576 1.089807 3.669921 5.488454 5.898449 18 O 5.077804 2.857495 2.858288 5.473971 6.992680 19 O 3.928205 2.950420 2.950348 4.423843 5.347787 11 12 13 14 15 11 H 0.000000 12 H 2.489177 0.000000 13 H 5.484302 3.593152 0.000000 14 H 5.994551 4.971259 2.363937 0.000000 15 S 5.599923 4.307692 2.517631 2.517721 0.000000 16 H 5.898542 5.488521 3.774266 1.763340 2.686135 17 H 4.808390 2.569827 1.763307 3.774246 2.686015 18 O 6.992432 5.473259 2.900116 2.900874 1.442566 19 O 5.347972 4.424187 3.749179 3.749146 1.446744 16 17 18 19 16 H 0.000000 17 H 4.710659 0.000000 18 O 3.356011 3.354775 0.000000 19 O 3.335599 3.335728 2.490585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980307 0.7226712 0.6708548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2650538914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462279529818E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-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 -0.000709848 -0.000222652 0.009006035 2 6 -0.000714656 0.000226858 0.009008938 3 6 -0.002062160 0.000268933 -0.004205661 4 6 0.001573248 -0.002363306 -0.002009157 5 6 0.001573860 0.002364551 -0.002007769 6 6 -0.002061136 -0.000267443 -0.004204212 7 6 -0.024989584 0.019560839 0.028288474 8 6 -0.025006903 -0.019556836 0.028298463 9 1 0.000000733 0.000011482 -0.000157457 10 1 -0.000134569 0.000120308 -0.000031274 11 1 -0.000134682 -0.000120080 -0.000030814 12 1 0.000000657 -0.000011348 -0.000157061 13 1 0.001048508 -0.001450356 0.000531001 14 1 0.001048040 0.001450052 0.000530915 15 16 0.043071502 -0.000058215 -0.051509880 16 1 -0.002252918 -0.001667307 0.003096598 17 1 -0.002250967 0.001667611 0.003095297 18 8 0.010741976 0.000040248 0.000905739 19 8 0.001258900 0.000006661 -0.018448177 ------------------------------------------------------------------- Cartesian Forces: Max 0.051509880 RMS 0.012464733 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93116 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724753 -0.709105 -0.624449 2 6 0 0.724846 0.708984 -0.624620 3 6 0 1.827115 1.408337 -0.104955 4 6 0 2.906950 0.702429 0.421341 5 6 0 2.906875 -0.702668 0.421445 6 6 0 1.826940 -1.408525 -0.104705 7 6 0 -0.609724 -1.294519 -0.848729 8 6 0 -0.609544 1.294556 -0.849153 9 1 0 1.820224 2.496438 -0.088220 10 1 0 3.752691 1.239346 0.848907 11 1 0 3.752567 -1.239616 0.849069 12 1 0 1.819897 -2.496623 -0.087790 13 1 0 -1.002399 -1.190207 -1.869433 14 1 0 -1.002167 1.189949 -1.869841 15 16 0 -1.667055 0.000198 0.238485 16 1 0 -0.707719 2.346209 -0.576893 17 1 0 -0.708080 -2.346077 -0.576151 18 8 0 -3.046304 -0.000549 -0.186721 19 8 0 -1.384155 0.000574 1.658299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443079 1.405042 0.000000 4 C 2.801443 2.419846 1.393319 0.000000 5 C 2.419833 2.801475 2.428851 1.405097 0.000000 6 C 1.405040 2.443106 2.816862 2.428842 1.393316 7 C 1.474395 2.417711 3.714406 4.238853 3.785512 8 C 2.417747 1.474417 2.550311 3.785565 4.238930 9 H 3.429738 2.163924 1.088252 2.158494 3.416848 10 H 3.890455 3.408872 2.155517 1.089206 2.160913 11 H 3.408864 3.890488 3.410158 2.160916 1.089206 12 H 2.163923 3.429758 3.905004 3.416845 2.158499 13 H 2.182774 2.853044 4.227524 4.910471 4.557219 14 H 2.853010 2.182768 3.341759 4.557235 4.910459 15 S 2.639794 2.639795 3.782860 4.631208 4.631234 16 H 3.374786 2.176011 2.743668 4.094425 4.832972 17 H 2.176011 3.374763 4.554653 4.832890 4.094373 18 O 3.861933 3.862223 5.073644 6.025376 6.025211 19 O 3.187801 3.187703 3.924681 4.520647 4.520762 6 7 8 9 10 6 C 0.000000 7 C 2.550274 0.000000 8 C 3.714473 2.589076 0.000000 9 H 3.905004 4.566659 2.815548 0.000000 10 H 3.410148 5.322885 4.681405 2.488557 0.000000 11 H 2.155517 4.681358 5.322969 4.309357 2.478962 12 H 1.088252 2.815517 4.566716 4.993061 4.309356 13 H 3.341719 1.098595 2.714655 4.973054 5.991909 14 H 4.227484 2.714639 1.098590 3.584268 5.477473 15 S 3.782893 1.994060 1.994153 4.301053 5.593008 16 H 4.554721 3.652177 1.090750 2.579121 4.811788 17 H 2.743646 1.090755 3.652185 5.484556 5.897841 18 O 5.073226 2.837170 2.837942 5.470625 6.988290 19 O 3.924904 2.926123 2.926043 4.421279 5.345732 11 12 13 14 15 11 H 0.000000 12 H 2.488571 0.000000 13 H 5.477444 3.584178 0.000000 14 H 5.991891 4.972983 2.380156 0.000000 15 S 5.593054 4.301093 2.510408 2.510502 0.000000 16 H 5.897937 5.484622 3.776735 1.759361 2.662505 17 H 4.811744 2.579114 1.759329 3.776719 2.662381 18 O 6.988046 5.469925 2.902472 2.903218 1.443305 19 O 5.345918 4.421625 3.742804 3.742766 1.447724 16 17 18 19 16 H 0.000000 17 H 4.692286 0.000000 18 O 3.335939 3.334733 0.000000 19 O 3.309932 3.310077 2.483312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160160 0.7248706 0.6721901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6291257824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517060754157E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-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 -0.001613941 -0.000400906 0.009192900 2 6 -0.001618832 0.000405154 0.009195533 3 6 -0.001821225 0.000464361 -0.003862171 4 6 0.001362026 -0.001929973 -0.002325333 5 6 0.001362703 0.001931292 -0.002323798 6 6 -0.001819909 -0.000462901 -0.003860678 7 6 -0.022731614 0.017655281 0.027036561 8 6 -0.022749376 -0.017654185 0.027046750 9 1 0.000017559 0.000030622 -0.000183157 10 1 -0.000112473 0.000107488 -0.000074261 11 1 -0.000112552 -0.000107254 -0.000073804 12 1 0.000017527 -0.000030489 -0.000182793 13 1 0.000766937 -0.001400281 0.000758781 14 1 0.000766413 0.001400033 0.000758741 15 16 0.040030681 -0.000053430 -0.048866898 16 1 -0.002148161 -0.001544563 0.003082022 17 1 -0.002146040 0.001544636 0.003080576 18 8 0.010583532 0.000039406 0.000091326 19 8 0.001966745 0.000005707 -0.018490296 ------------------------------------------------------------------- Cartesian Forces: Max 0.048866898 RMS 0.011728794 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17543 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723740 -0.709329 -0.619684 2 6 0 0.723830 0.709211 -0.619854 3 6 0 1.826227 1.408616 -0.106847 4 6 0 2.907596 0.701536 0.420065 5 6 0 2.907521 -0.701774 0.420171 6 6 0 1.826053 -1.408804 -0.106596 7 6 0 -0.620788 -1.286022 -0.835195 8 6 0 -0.620618 1.286058 -0.835614 9 1 0 1.820375 2.496673 -0.089427 10 1 0 3.752079 1.239954 0.848297 11 1 0 3.751955 -1.240223 0.848462 12 1 0 1.820048 -2.496856 -0.088995 13 1 0 -0.998603 -1.198651 -1.864645 14 1 0 -0.998374 1.198391 -1.865054 15 16 0 -1.659672 0.000188 0.229369 16 1 0 -0.720403 2.337228 -0.558152 17 1 0 -0.720751 -2.337097 -0.557418 18 8 0 -3.042289 -0.000534 -0.186859 19 8 0 -1.383256 0.000576 1.651212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442166 1.402720 0.000000 4 C 2.800151 2.418745 1.395334 0.000000 5 C 2.418730 2.800185 2.429134 1.403310 0.000000 6 C 1.402718 2.442195 2.817420 2.429123 1.395331 7 C 1.478775 2.415641 3.712068 4.239759 3.790284 8 C 2.415677 1.478798 2.556007 3.790341 4.239839 9 H 3.429611 2.163050 1.088212 2.159664 3.416378 10 H 3.889153 3.406971 2.156305 1.089233 2.160296 11 H 3.406961 3.889188 3.411362 2.160299 1.089233 12 H 2.163048 3.429632 3.905518 3.416375 2.159668 13 H 2.180786 2.855908 4.226980 4.908054 4.552480 14 H 2.855875 2.180781 3.333745 4.552498 4.908044 15 S 2.627728 2.627731 3.774679 4.624736 4.624760 16 H 3.372068 2.177167 2.747967 4.098143 4.832647 17 H 2.177167 3.372047 4.551975 4.832563 4.098087 18 O 3.856514 3.856795 5.068980 6.021826 6.021665 19 O 3.178107 3.178005 3.920987 4.518681 4.518797 6 7 8 9 10 6 C 0.000000 7 C 2.555966 0.000000 8 C 3.712135 2.572080 0.000000 9 H 3.905518 4.563356 2.825035 0.000000 10 H 3.411351 5.323219 4.685953 2.488001 0.000000 11 H 2.156305 4.685902 5.323307 4.309875 2.480176 12 H 1.088211 2.824999 4.563413 4.993529 4.309874 13 H 3.333703 1.100066 2.715798 4.975283 5.989643 14 H 4.226941 2.715785 1.100060 3.575434 5.470905 15 S 3.774706 1.966446 1.966541 4.294740 5.586335 16 H 4.552043 3.635191 1.091741 2.588567 4.815102 17 H 2.747941 1.091747 3.635199 5.481027 5.897248 18 O 5.068571 2.817176 2.817924 5.467269 6.983823 19 O 3.921212 2.901536 2.901445 4.418549 5.343444 11 12 13 14 15 11 H 0.000000 12 H 2.488015 0.000000 13 H 5.470875 3.575341 0.000000 14 H 5.989627 4.975213 2.397042 0.000000 15 S 5.586376 4.294769 2.501823 2.501921 0.000000 16 H 5.897347 5.481092 3.779782 1.755622 2.638971 17 H 4.815052 2.588553 1.755591 3.779770 2.638846 18 O 6.983585 5.466582 2.902947 2.903678 1.443910 19 O 5.343630 4.418897 3.734615 3.734571 1.448462 16 17 18 19 16 H 0.000000 17 H 4.674324 0.000000 18 O 3.315742 3.314570 0.000000 19 O 3.283383 3.283546 2.476064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342220 0.7271610 0.6735113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0032227488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568151493434E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 -0.002358425 -0.000492026 0.009295671 2 6 -0.002363393 0.000496192 0.009298080 3 6 -0.001614178 0.000619076 -0.003476979 4 6 0.001142871 -0.001528082 -0.002629294 5 6 0.001143646 0.001529499 -0.002627611 6 6 -0.001612524 -0.000617615 -0.003475449 7 6 -0.020161979 0.015268751 0.025323091 8 6 -0.020179908 -0.015270620 0.025333303 9 1 0.000030709 0.000046091 -0.000210194 10 1 -0.000086794 0.000091939 -0.000124401 11 1 -0.000086848 -0.000091690 -0.000123949 12 1 0.000030724 -0.000045972 -0.000209864 13 1 0.000516806 -0.001366212 0.000924394 14 1 0.000516210 0.001365978 0.000924419 15 16 0.036211067 -0.000048164 -0.045321973 16 1 -0.001992003 -0.001385968 0.003028021 17 1 -0.001989750 0.001385807 0.003026479 18 8 0.010171279 0.000038261 -0.000809281 19 8 0.002682488 0.000004756 -0.018144463 ------------------------------------------------------------------- Cartesian Forces: Max 0.045321973 RMS 0.010793860 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592403 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41968 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722254 -0.709610 -0.614434 2 6 0 0.722341 0.709494 -0.614602 3 6 0 1.825363 1.408997 -0.108692 4 6 0 2.908180 0.700773 0.418502 5 6 0 2.908106 -0.701011 0.418608 6 6 0 1.825189 -1.409185 -0.108440 7 6 0 -0.631386 -1.278176 -0.821458 8 6 0 -0.631225 1.278211 -0.821871 9 1 0 1.820617 2.497020 -0.090931 10 1 0 3.751593 1.240508 0.847269 11 1 0 3.751468 -1.240776 0.847437 12 1 0 1.820290 -2.497203 -0.090497 13 1 0 -0.995966 -1.207745 -1.858469 14 1 0 -0.995742 1.207483 -1.858878 15 16 0 -1.652468 0.000179 0.220220 16 1 0 -0.733082 2.328571 -0.538117 17 1 0 -0.733414 -2.328442 -0.537394 18 8 0 -3.038119 -0.000519 -0.187406 19 8 0 -1.381971 0.000578 1.643680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441541 1.400682 0.000000 4 C 2.799002 2.417700 1.397143 0.000000 5 C 2.417685 2.799038 2.429509 1.401784 0.000000 6 C 1.400679 2.441572 2.818182 2.429497 1.397139 7 C 1.482723 2.413751 3.710061 4.240550 3.794586 8 C 2.413787 1.482748 2.561358 3.794648 4.240633 9 H 3.429713 2.162335 1.088178 2.160745 3.416089 10 H 3.887985 3.405204 2.156991 1.089266 2.159795 11 H 3.405193 3.888023 3.412530 2.159799 1.089266 12 H 2.162333 3.429735 3.906247 3.416085 2.160750 13 H 2.179000 2.859298 4.227169 4.906057 4.547927 14 H 2.859265 2.178996 3.326017 4.547947 4.906049 15 S 2.615291 2.615296 3.766731 4.618404 4.618426 16 H 3.369624 2.178421 2.752392 4.101663 4.832384 17 H 2.178422 3.369604 4.549679 4.832297 4.101602 18 O 3.850398 3.850672 5.064226 6.018090 6.017934 19 O 3.167208 3.167101 3.916816 4.516274 4.516391 6 7 8 9 10 6 C 0.000000 7 C 2.561312 0.000000 8 C 3.710128 2.556388 0.000000 9 H 3.906247 4.560493 2.833954 0.000000 10 H 3.412518 5.323431 4.690047 2.487511 0.000000 11 H 2.156991 4.689991 5.323522 4.310434 2.481284 12 H 1.088178 2.833910 4.560547 4.994224 4.310432 13 H 3.325973 1.101486 2.718004 4.978213 5.987844 14 H 4.227131 2.717996 1.101480 3.566569 5.464568 15 S 3.766752 1.939560 1.939654 4.288747 5.579917 16 H 4.549746 3.619289 1.092770 2.598024 4.818245 17 H 2.752361 1.092776 3.619298 5.477909 5.896608 18 O 5.063827 2.797641 2.798363 5.463911 6.979319 19 O 3.917044 2.876716 2.876614 4.415617 5.340897 11 12 13 14 15 11 H 0.000000 12 H 2.487525 0.000000 13 H 5.464535 3.566473 0.000000 14 H 5.987830 4.978143 2.415228 0.000000 15 S 5.579954 4.288766 2.492192 2.492292 0.000000 16 H 5.896710 5.477972 3.783909 1.752209 2.615675 17 H 4.818189 2.598000 1.752180 3.783900 2.615552 18 O 6.979085 5.463238 2.901764 2.902480 1.444365 19 O 5.341082 4.415966 3.724794 3.724742 1.448933 16 17 18 19 16 H 0.000000 17 H 4.657013 0.000000 18 O 3.295581 3.294447 0.000000 19 O 3.255895 3.256078 2.468948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525577 0.7295481 0.6748074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3854011488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614789855034E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 -0.002930720 -0.000521707 0.009301346 2 6 -0.002935750 0.000525644 0.009303583 3 6 -0.001441617 0.000729020 -0.003058016 4 6 0.000929697 -0.001169571 -0.002912497 5 6 0.000930601 0.001171117 -0.002910672 6 6 -0.001439571 -0.000727546 -0.003056453 7 6 -0.017344426 0.012472522 0.023189304 8 6 -0.017362178 -0.012477262 0.023199304 9 1 0.000040280 0.000057477 -0.000236766 10 1 -0.000057533 0.000074482 -0.000181173 11 1 -0.000057560 -0.000074213 -0.000180728 12 1 0.000040349 -0.000057374 -0.000236470 13 1 0.000310745 -0.001351747 0.001026755 14 1 0.000310066 0.001351482 0.001026844 15 16 0.031697455 -0.000042586 -0.040970942 16 1 -0.001787064 -0.001196543 0.002934101 17 1 -0.001784725 0.001196162 0.002932519 18 8 0.009502771 0.000036832 -0.001776505 19 8 0.003379179 0.000003811 -0.017393534 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970942 RMS 0.009687215 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615873 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66392 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720278 -0.709931 -0.608575 2 6 0 0.720361 0.709817 -0.608742 3 6 0 1.824494 1.409481 -0.110486 4 6 0 2.908707 0.700129 0.416577 5 6 0 2.908633 -0.700366 0.416685 6 6 0 1.824321 -1.409667 -0.110233 7 6 0 -0.641432 -1.271246 -0.807515 8 6 0 -0.641282 1.271277 -0.807922 9 1 0 1.820948 2.497481 -0.092810 10 1 0 3.751282 1.240994 0.845663 11 1 0 3.751158 -1.241260 0.845834 12 1 0 1.820622 -2.497663 -0.092374 13 1 0 -0.994352 -1.217920 -1.850981 14 1 0 -0.994133 1.217657 -1.851390 15 16 0 -1.645529 0.000169 0.211072 16 1 0 -0.745587 2.320400 -0.516500 17 1 0 -0.745902 -2.320274 -0.515789 18 8 0 -3.033819 -0.000502 -0.188492 19 8 0 -1.380209 0.000579 1.635685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441166 1.398891 0.000000 4 C 2.797933 2.416657 1.398748 0.000000 5 C 2.416640 2.797972 2.429963 1.400495 0.000000 6 C 1.398888 2.441198 2.819148 2.429951 1.398743 7 C 1.486238 2.412178 3.708495 4.241251 3.798359 8 C 2.412212 1.486265 2.566236 3.798425 4.241337 9 H 3.430011 2.161763 1.088149 2.161751 3.415972 10 H 3.886889 3.403517 2.157574 1.089304 2.159388 11 H 3.403506 3.886929 3.413650 2.159392 1.089304 12 H 2.161761 3.430035 3.907188 3.415968 2.161756 13 H 2.177518 2.863489 4.228292 4.904550 4.543509 14 H 2.863457 2.177514 3.318464 4.543531 4.904545 15 S 2.602519 2.602524 3.759071 4.612293 4.612312 16 H 3.367513 2.179792 2.756798 4.104848 4.832100 17 H 2.179793 3.367495 4.547777 4.832009 4.104783 18 O 3.843567 3.843831 5.059382 6.014201 6.014050 19 O 3.154928 3.154816 3.912063 4.513357 4.513475 6 7 8 9 10 6 C 0.000000 7 C 2.566184 0.000000 8 C 3.708562 2.542523 0.000000 9 H 3.907188 4.558225 2.842101 0.000000 10 H 3.413638 5.323560 4.693601 2.487103 0.000000 11 H 2.157574 4.693539 5.323653 4.311026 2.482254 12 H 1.088149 2.842048 4.558278 4.995144 4.311024 13 H 3.318417 1.102823 2.721899 4.982097 5.986585 14 H 4.228255 2.721894 1.102816 3.557420 5.458352 15 S 3.759087 1.913695 1.913786 4.283150 5.573861 16 H 4.547844 3.604922 1.093831 2.607292 4.821042 17 H 2.756761 1.093837 3.604931 5.475253 5.895834 18 O 5.058992 2.778759 2.779451 5.460571 6.974840 19 O 3.912293 2.851764 2.851649 4.412439 5.338068 11 12 13 14 15 11 H 0.000000 12 H 2.487117 0.000000 13 H 5.458317 3.557320 0.000000 14 H 5.986575 4.982026 2.435577 0.000000 15 S 5.573894 4.283159 2.481902 2.482003 0.000000 16 H 5.895939 5.475313 3.789781 1.749214 2.592823 17 H 4.820979 2.607258 1.749186 3.789776 2.592704 18 O 6.974613 5.459914 2.899208 2.899906 1.444646 19 O 5.338254 4.412791 3.713552 3.713491 1.449108 16 17 18 19 16 H 0.000000 17 H 4.640675 0.000000 18 O 3.275695 3.274605 0.000000 19 O 3.227416 3.227622 2.462123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708780 0.7320363 0.6760609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7725049068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656360629956E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003321835 -0.000511011 0.009191122 2 6 -0.003326917 0.000514560 0.009193216 3 6 -0.001299182 0.000791726 -0.002610964 4 6 0.000737996 -0.000861760 -0.003165307 5 6 0.000739047 0.000863489 -0.003163353 6 6 -0.001296698 -0.000790261 -0.002609399 7 6 -0.014355722 0.009371312 0.020694371 8 6 -0.014372875 -0.009378641 0.020703844 9 1 0.000046542 0.000064439 -0.000260431 10 1 -0.000024456 0.000056014 -0.000243704 11 1 -0.000024445 -0.000055725 -0.000243263 12 1 0.000046675 -0.000064343 -0.000260165 13 1 0.000157785 -0.001356361 0.001068148 14 1 0.000157027 0.001356030 0.001068285 15 16 0.026607398 -0.000036872 -0.035947352 16 1 -0.001537285 -0.000983548 0.002798704 17 1 -0.001534922 0.000982973 0.002797142 18 8 0.008580116 0.000035120 -0.002784367 19 8 0.004021751 0.000002859 -0.016226527 ------------------------------------------------------------------- Cartesian Forces: Max 0.035947352 RMS 0.008447395 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738144 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90812 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717781 -0.710283 -0.601959 2 6 0 0.717861 0.710171 -0.602125 3 6 0 1.823590 1.410066 -0.112217 4 6 0 2.909188 0.699592 0.414190 5 6 0 2.909115 -0.699827 0.414299 6 6 0 1.823419 -1.410251 -0.111962 7 6 0 -0.650788 -1.265589 -0.793385 8 6 0 -0.650650 1.265614 -0.793785 9 1 0 1.821371 2.498054 -0.095154 10 1 0 3.751230 1.241393 0.843249 11 1 0 3.751106 -1.241656 0.843424 12 1 0 1.821047 -2.498236 -0.094716 13 1 0 -0.993563 -1.229751 -1.842243 14 1 0 -0.993351 1.229484 -1.842650 15 16 0 -1.638992 0.000160 0.201985 16 1 0 -0.757646 2.312943 -0.492962 17 1 0 -0.757941 -2.312823 -0.492264 18 8 0 -3.029441 -0.000483 -0.190298 19 8 0 -1.377853 0.000581 1.627229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441012 1.397318 0.000000 4 C 2.796886 2.415558 1.400144 0.000000 5 C 2.415540 2.796928 2.430481 1.399419 0.000000 6 C 1.397315 2.441047 2.820318 2.430467 1.400139 7 C 1.489292 2.411101 3.707515 4.241887 3.801512 8 C 2.411135 1.489320 2.570460 3.801583 4.241976 9 H 3.430479 2.161314 1.088124 2.162694 3.416017 10 H 3.885805 3.401857 2.158046 1.089346 2.159049 11 H 3.401845 3.885848 3.414703 2.159053 1.089346 12 H 2.161311 3.430504 3.908342 3.416012 2.162698 13 H 2.176431 2.868826 4.230600 4.903603 4.539130 14 H 2.868795 2.176428 3.310916 4.539155 4.903601 15 S 2.589485 2.589492 3.751804 4.606537 4.606554 16 H 3.365808 2.181265 2.760966 4.107494 4.831672 17 H 2.181267 3.365792 4.546277 4.831577 4.107422 18 O 3.836007 3.836262 5.054468 6.010227 6.010081 19 O 3.141064 3.140948 3.906604 4.509856 4.509974 6 7 8 9 10 6 C 0.000000 7 C 2.570401 0.000000 8 C 3.707581 2.531203 0.000000 9 H 3.908342 4.556765 2.849190 0.000000 10 H 3.414689 5.323654 4.696490 2.486796 0.000000 11 H 2.158046 4.696422 5.323750 4.311639 2.483049 12 H 1.088124 2.849126 4.556814 4.996290 4.311637 13 H 3.310867 1.104031 2.728315 4.987254 5.985941 14 H 4.230565 2.728314 1.104023 3.547629 5.452087 15 S 3.751815 1.889293 1.889378 4.278070 5.568337 16 H 4.546344 3.592710 1.094916 2.616075 4.823240 17 H 2.760921 1.094922 3.592720 5.473124 5.894800 18 O 5.054091 2.760833 2.761493 5.457299 6.970507 19 O 3.906837 2.826867 2.826737 4.408969 5.334954 11 12 13 14 15 11 H 0.000000 12 H 2.486811 0.000000 13 H 5.452048 3.547525 0.000000 14 H 5.985933 4.987184 2.459235 0.000000 15 S 5.568367 4.278070 2.471463 2.471563 0.000000 16 H 5.894909 5.473180 3.798276 1.746740 2.570737 17 H 4.823170 2.616027 1.746713 3.798276 2.570627 18 O 6.970287 5.456660 2.895656 2.896334 1.444726 19 O 5.335140 4.409324 3.701166 3.701095 1.448970 16 17 18 19 16 H 0.000000 17 H 4.625766 0.000000 18 O 3.256470 3.255428 0.000000 19 O 3.197950 3.198183 2.455839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889428 0.7346237 0.6772425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1591058488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692465038467E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003523961 -0.000475581 0.008941228 2 6 -0.003529021 0.000478565 0.008943191 3 6 -0.001177986 0.000805709 -0.002141498 4 6 0.000586270 -0.000608418 -0.003376255 5 6 0.000587505 0.000610382 -0.003374194 6 6 -0.001175015 -0.000804261 -0.002139961 7 6 -0.011303480 0.006126985 0.017932406 8 6 -0.011319505 -0.006136380 0.017940954 9 1 0.000049782 0.000066669 -0.000277846 10 1 0.000012679 0.000037557 -0.000310362 11 1 0.000012728 -0.000037240 -0.000309924 12 1 0.000049989 -0.000066586 -0.000277611 13 1 0.000062912 -0.001374304 0.001054320 14 1 0.000062094 0.001373885 0.001054481 15 16 0.021123257 -0.000031272 -0.030451260 16 1 -0.001250029 -0.000757965 0.002619822 17 1 -0.001247714 0.000757236 0.002618354 18 8 0.007418001 0.000033132 -0.003795044 19 8 0.004561496 0.000001887 -0.014650801 ------------------------------------------------------------------- Cartesian Forces: Max 0.030451260 RMS 0.007132772 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978633 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15225 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714736 -0.710661 -0.594426 2 6 0 0.714812 0.710552 -0.594590 3 6 0 1.822623 1.410750 -0.113849 4 6 0 2.909653 0.699151 0.411209 5 6 0 2.909581 -0.699385 0.411320 6 6 0 1.822455 -1.410934 -0.113593 7 6 0 -0.659236 -1.261674 -0.779131 8 6 0 -0.659112 1.261691 -0.779525 9 1 0 1.821891 2.498735 -0.098052 10 1 0 3.751572 1.241681 0.839701 11 1 0 3.751448 -1.241940 0.839881 12 1 0 1.821570 -2.498916 -0.097611 13 1 0 -0.993302 -1.243941 -1.832326 14 1 0 -0.993099 1.243669 -1.832732 15 16 0 -1.633070 0.000151 0.193063 16 1 0 -0.768814 2.306515 -0.467190 17 1 0 -0.769085 -2.306402 -0.466507 18 8 0 -3.025087 -0.000462 -0.193073 19 8 0 -1.374770 0.000581 1.618377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441056 1.395935 0.000000 4 C 2.795806 2.414350 1.401318 0.000000 5 C 2.414331 2.795852 2.431039 1.398536 0.000000 6 C 1.395931 2.441093 2.821684 2.431024 1.401313 7 C 1.491822 2.410755 3.707301 4.242489 3.803919 8 C 2.410786 1.491852 2.573781 3.803995 4.242581 9 H 3.431093 2.160966 1.088099 2.163578 3.416211 10 H 3.884679 3.400177 2.158399 1.089390 2.158748 11 H 3.400164 3.884725 3.415660 2.158753 1.089390 12 H 2.160963 3.431119 3.909700 3.416205 2.163583 13 H 2.175817 2.875706 4.234381 4.903276 4.534643 14 H 2.875675 2.175815 3.303145 4.534671 4.903278 15 S 2.576352 2.576358 3.745104 4.601361 4.601376 16 H 3.364589 2.182768 2.764559 4.109296 4.830921 17 H 2.182769 3.364575 4.545167 4.830823 4.109217 18 O 3.827759 3.828002 5.049563 6.006309 6.006168 19 O 3.125443 3.125321 3.900321 4.505722 4.505840 6 7 8 9 10 6 C 0.000000 7 C 2.573716 0.000000 8 C 3.707366 2.523365 0.000000 9 H 3.909700 4.556374 2.854831 0.000000 10 H 3.415644 5.323780 4.698556 2.486611 0.000000 11 H 2.158399 4.698481 5.323878 4.312256 2.483620 12 H 1.088099 2.854756 4.556418 4.997650 4.312253 13 H 3.303093 1.105049 2.738296 4.994061 5.985974 14 H 4.234348 2.738300 1.105042 3.536733 5.445531 15 S 3.745111 1.867008 1.867085 4.273690 5.563624 16 H 4.545232 3.583475 1.096013 2.623922 4.824492 17 H 2.764506 1.096019 3.583485 5.471587 5.893336 18 O 5.049199 2.744334 2.744957 5.454192 6.966537 19 O 3.900557 2.802378 2.802230 4.405172 5.331608 11 12 13 14 15 11 H 0.000000 12 H 2.486626 0.000000 13 H 5.445489 3.536623 0.000000 14 H 5.985970 4.993991 2.487610 0.000000 15 S 5.563650 4.273682 2.461558 2.461656 0.000000 16 H 5.893448 5.471639 3.810476 1.744892 2.549939 17 H 4.824412 2.623859 1.744867 3.810481 2.549841 18 O 6.966325 5.453573 2.891632 2.892286 1.444580 19 O 5.331794 4.405529 3.688049 3.687966 1.448530 16 17 18 19 16 H 0.000000 17 H 4.612917 0.000000 18 O 3.238526 3.237541 0.000000 19 O 3.167665 3.167928 2.450489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063590 0.7372894 0.6783044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5358294133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723024326022E-01 A.U. after 14 cycles NFock= 13 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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-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 -0.003531213 -0.000425411 0.008526983 2 6 -0.003536138 0.000427661 0.008528784 3 6 -0.001064568 0.000770716 -0.001658787 4 6 0.000496657 -0.000410189 -0.003531913 5 6 0.000498103 0.000412442 -0.003529788 6 6 -0.001061087 -0.000769307 -0.001657302 7 6 -0.008345829 0.002985059 0.015053836 8 6 -0.008360109 -0.002995744 0.015060984 9 1 0.000050161 0.000063968 -0.000284520 10 1 0.000053671 0.000020347 -0.000378062 11 1 0.000053762 -0.000019994 -0.000377629 12 1 0.000050454 -0.000063896 -0.000284312 13 1 0.000025356 -0.001392899 0.000995379 14 1 0.000024517 0.001392392 0.000995528 15 16 0.015534088 -0.000026050 -0.024784180 16 1 -0.000939731 -0.000536575 0.002397004 17 1 -0.000937553 0.000535750 0.002395711 18 8 0.006059544 0.000030874 -0.004751100 19 8 0.004929915 0.000000856 -0.012716616 ------------------------------------------------------------------- Cartesian Forces: Max 0.024784180 RMS 0.005830052 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349878 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39627 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711154 -0.711058 -0.585872 2 6 0 0.711225 0.710951 -0.586034 3 6 0 1.821582 1.411516 -0.115314 4 6 0 2.910164 0.698797 0.407490 5 6 0 2.910093 -0.699028 0.407603 6 6 0 1.821418 -1.411698 -0.115057 7 6 0 -0.666480 -1.260018 -0.764913 8 6 0 -0.666369 1.260023 -0.765300 9 1 0 1.822509 2.499502 -0.101529 10 1 0 3.752513 1.241832 0.834607 11 1 0 3.752391 -1.242086 0.834792 12 1 0 1.822191 -2.499682 -0.101086 13 1 0 -0.993151 -1.261181 -1.821368 14 1 0 -0.992958 1.260902 -1.821773 15 16 0 -1.628069 0.000142 0.184491 16 1 0 -0.778429 2.301492 -0.439094 17 1 0 -0.778675 -2.301389 -0.438425 18 8 0 -3.020947 -0.000439 -0.197117 19 8 0 -1.370863 0.000582 1.609316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422008 0.000000 3 C 2.441269 1.394726 0.000000 4 C 2.794656 2.413000 1.402249 0.000000 5 C 2.412980 2.794705 2.431604 1.397826 0.000000 6 C 1.394722 2.441308 2.823214 2.431587 1.402243 7 C 1.493749 2.411386 3.708034 4.243096 3.805441 8 C 2.411415 1.493781 2.575913 3.805522 4.243191 9 H 3.431821 2.160698 1.088075 2.164401 3.416527 10 H 3.883478 3.398454 2.158620 1.089435 2.158458 11 H 3.398441 3.883528 3.416479 2.158463 1.089434 12 H 2.160694 3.431849 3.911224 3.416520 2.164405 13 H 2.175716 2.884485 4.239888 4.903590 4.529862 14 H 2.884454 2.175715 3.294893 4.529893 4.903596 15 S 2.563440 2.563446 3.739244 4.597108 4.597122 16 H 3.363905 2.184144 2.767119 4.109873 4.829619 17 H 2.184144 3.363894 4.544381 4.829516 4.109785 18 O 3.818991 3.819220 5.044838 6.002712 6.002579 19 O 3.108066 3.107938 3.893172 4.501009 4.501129 6 7 8 9 10 6 C 0.000000 7 C 2.575840 0.000000 8 C 3.708098 2.520041 0.000000 9 H 3.911224 4.557317 2.858569 0.000000 10 H 3.416462 5.324022 4.699633 2.486565 0.000000 11 H 2.158619 4.699553 5.324123 4.312845 2.483918 12 H 1.088074 2.858482 4.557356 4.999185 4.312841 13 H 3.294837 1.105808 2.752914 5.002852 5.986703 14 H 4.239857 2.752922 1.105801 3.524233 5.438402 15 S 3.739248 1.847708 1.847774 4.270257 5.560135 16 H 4.544445 3.578134 1.097099 2.630216 4.824379 17 H 2.767056 1.097104 3.578144 5.470669 5.891239 18 O 5.044491 2.729917 2.730501 5.451413 6.963293 19 O 3.893412 2.778890 2.778724 4.401047 5.328214 11 12 13 14 15 11 H 0.000000 12 H 2.486581 0.000000 13 H 5.438356 3.524118 0.000000 14 H 5.986704 5.002782 2.522084 0.000000 15 S 5.560159 4.270242 2.453064 2.453156 0.000000 16 H 5.891355 5.470717 3.827457 1.743746 2.531197 17 H 4.824289 2.630137 1.743721 3.827465 2.531114 18 O 6.963091 5.450819 2.887839 2.888465 1.444207 19 O 5.328400 4.401408 3.674820 3.674723 1.447854 16 17 18 19 16 H 0.000000 17 H 4.602881 0.000000 18 O 3.222782 3.221860 0.000000 19 O 3.137060 3.137355 2.446626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225462 0.7399720 0.6791742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8878042714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748383186464E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 -0.003346608 -0.000365882 0.007934864 2 6 -0.003351218 0.000367249 0.007936423 3 6 -0.000942021 0.000689856 -0.001180473 4 6 0.000492349 -0.000264509 -0.003618958 5 6 0.000494005 0.000267106 -0.003616831 6 6 -0.000938069 -0.000688520 -0.001179076 7 6 -0.005696877 0.000277398 0.012277157 8 6 -0.005708824 -0.000288408 0.012282455 9 1 0.000047658 0.000056489 -0.000275186 10 1 0.000097086 0.000005837 -0.000441454 11 1 0.000097222 -0.000005444 -0.000441031 12 1 0.000048049 -0.000056425 -0.000274999 13 1 0.000035476 -0.001391946 0.000906671 14 1 0.000034673 0.001391375 0.000906762 15 16 0.010261411 -0.000021434 -0.019363010 16 1 -0.000632348 -0.000342310 0.002135635 17 1 -0.000630398 0.000341461 0.002134588 18 8 0.004599584 0.000028386 -0.005569874 19 8 0.005038850 -0.000000278 -0.010553663 ------------------------------------------------------------------- Cartesian Forces: Max 0.019363010 RMS 0.004651279 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842149 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64014 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707149 -0.711457 -0.576357 2 6 0 0.707214 0.711351 -0.576518 3 6 0 1.820491 1.412320 -0.116505 4 6 0 2.910843 0.698520 0.402920 5 6 0 2.910775 -0.698747 0.403036 6 6 0 1.820333 -1.412501 -0.116246 7 6 0 -0.672229 -1.260948 -0.750983 8 6 0 -0.672132 1.260939 -0.751364 9 1 0 1.823202 2.500309 -0.105450 10 1 0 3.754314 1.241834 0.827568 11 1 0 3.754194 -1.242082 0.827759 12 1 0 1.822891 -2.500488 -0.105004 13 1 0 -0.992609 -1.281769 -1.809620 14 1 0 -0.992427 1.281481 -1.810025 15 16 0 -1.624329 0.000132 0.176517 16 1 0 -0.785755 2.298161 -0.409076 17 1 0 -0.785974 -2.298070 -0.408420 18 8 0 -3.017298 -0.000414 -0.202687 19 8 0 -1.366187 0.000581 1.600397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422808 0.000000 3 C 2.441604 1.393685 0.000000 4 C 2.793437 2.411524 1.402919 0.000000 5 C 2.411502 2.793490 2.432129 1.397267 0.000000 6 C 1.393680 2.441645 2.824822 2.432110 1.402912 7 C 1.495031 2.413144 3.709795 4.243750 3.806015 8 C 2.413170 1.495063 2.576652 3.806100 4.243847 9 H 3.432604 2.160487 1.088048 2.165144 3.416919 10 H 3.882212 3.396717 2.158705 1.089476 2.158157 11 H 3.396703 3.882265 3.417118 2.158163 1.089476 12 H 2.160482 3.432633 3.912826 3.416911 2.165148 13 H 2.176090 2.895249 4.247151 4.904469 4.524618 14 H 2.895219 2.176090 3.285976 4.524654 4.904481 15 S 2.551267 2.551271 3.734558 4.594212 4.594226 16 H 3.363710 2.185168 2.768182 4.108896 4.827559 17 H 2.185168 3.363701 4.543773 4.827451 4.108802 18 O 3.810080 3.810295 5.040580 5.999844 5.999718 19 O 3.089333 3.089199 3.885316 4.496005 4.496125 6 7 8 9 10 6 C 0.000000 7 C 2.576572 0.000000 8 C 3.709857 2.521887 0.000000 9 H 3.912826 4.559708 2.860058 0.000000 10 H 3.417099 5.324474 4.699661 2.486660 0.000000 11 H 2.158705 4.699575 5.324576 4.313363 2.483916 12 H 1.088048 2.859960 4.559743 5.000797 4.313358 13 H 3.285917 1.106250 2.772720 5.013691 5.988039 14 H 4.247122 2.772732 1.106243 3.509827 5.430471 15 S 3.734560 1.832231 1.832287 4.268003 5.558371 16 H 4.543837 3.577296 1.098135 2.634333 4.822587 17 H 2.768110 1.098139 3.577306 5.470286 5.888362 18 O 5.040251 2.718257 2.718797 5.449174 6.961273 19 O 3.885560 2.757176 2.756991 4.396676 5.325177 11 12 13 14 15 11 H 0.000000 12 H 2.486677 0.000000 13 H 5.430422 3.509705 0.000000 14 H 5.988045 5.013621 2.563250 0.000000 15 S 5.558392 4.267983 2.446851 2.446937 0.000000 16 H 5.888482 5.470331 3.849703 1.743276 2.515365 17 H 4.822486 2.634238 1.743252 3.849715 2.515298 18 O 6.961082 5.448609 2.885042 2.885635 1.443662 19 O 5.325362 4.397040 3.662267 3.662155 1.447092 16 17 18 19 16 H 0.000000 17 H 4.596231 0.000000 18 O 3.210268 3.209417 0.000000 19 O 3.107050 3.107377 2.444848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368606 0.7425515 0.6797633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1963991912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769302975210E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002996502 -0.000300612 0.007184065 2 6 -0.003000585 0.000301017 0.007185255 3 6 -0.000794411 0.000573357 -0.000735250 4 6 0.000587400 -0.000164943 -0.003630717 5 6 0.000589233 0.000167908 -0.003628679 6 6 -0.000790103 -0.000572112 -0.000733964 7 6 -0.003576929 -0.001662515 0.009849275 8 6 -0.003586173 0.001652109 0.009852474 9 1 0.000042348 0.000045365 -0.000245935 10 1 0.000139485 -0.000004640 -0.000493157 11 1 0.000139663 0.000005074 -0.000492757 12 1 0.000042835 -0.000045307 -0.000245766 13 1 0.000072828 -0.001348780 0.000807025 14 1 0.000072125 0.001348181 0.000807022 15 16 0.005789012 -0.000017529 -0.014640704 16 1 -0.000364415 -0.000197909 0.001851904 17 1 -0.000362773 0.000197110 0.001851155 18 8 0.003193573 0.000025758 -0.006156023 19 8 0.004803389 -0.000001533 -0.008385222 ------------------------------------------------------------------- Cartesian Forces: Max 0.014640704 RMS 0.003696523 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448987 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 = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88391 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702956 -0.711834 -0.566156 2 6 0 0.703016 0.711728 -0.566315 3 6 0 1.819432 1.413098 -0.117308 4 6 0 2.911876 0.698307 0.397473 5 6 0 2.911811 -0.698529 0.397592 6 6 0 1.819280 -1.413277 -0.117047 7 6 0 -0.676400 -1.264278 -0.737558 8 6 0 -0.676315 1.264254 -0.737936 9 1 0 1.823922 2.501081 -0.109447 10 1 0 3.757218 1.241705 0.818368 11 1 0 3.757102 -1.241945 0.818566 12 1 0 1.823621 -2.501259 -0.108998 13 1 0 -0.991277 -1.305211 -1.797393 14 1 0 -0.991106 1.304912 -1.797800 15 16 0 -1.622064 0.000123 0.169352 16 1 0 -0.790389 2.296462 -0.378052 17 1 0 -0.790582 -2.296384 -0.377407 18 8 0 -3.014397 -0.000386 -0.209866 19 8 0 -1.361063 0.000578 1.592033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423562 0.000000 3 C 2.441991 1.392807 0.000000 4 C 2.792204 2.410006 1.403339 0.000000 5 C 2.409984 2.792260 2.432567 1.396836 0.000000 6 C 1.392803 2.442035 2.826375 2.432546 1.403332 7 C 1.495726 2.415928 3.712442 4.244497 3.805771 8 C 2.415951 1.495758 2.576060 3.805859 4.244595 9 H 3.433361 2.160311 1.088020 2.165781 3.417323 10 H 3.880945 3.395051 2.158675 1.089512 2.157840 11 H 3.395037 3.881001 3.417554 2.157846 1.089512 12 H 2.160306 3.433391 3.914368 3.417313 2.165785 13 H 2.176802 2.907615 4.255817 4.905724 4.518862 14 H 2.907587 2.176803 3.276413 4.518901 4.905740 15 S 2.540388 2.540390 3.731295 4.593050 4.593063 16 H 3.363823 2.185654 2.767577 4.106374 4.824715 17 H 2.185653 3.363816 4.543135 4.824604 4.106272 18 O 3.801555 3.801752 5.037103 5.998145 5.998029 19 O 3.070095 3.069955 3.877191 4.491304 4.491424 6 7 8 9 10 6 C 0.000000 7 C 2.575976 0.000000 8 C 3.712502 2.528532 0.000000 9 H 3.914368 4.563338 2.859357 0.000000 10 H 3.417533 5.325206 4.698809 2.486866 0.000000 11 H 2.158675 4.698718 5.325308 4.313772 2.483650 12 H 1.088020 2.859250 4.563368 5.002339 4.313767 13 H 3.276351 1.106379 2.797106 5.026168 5.989757 14 H 4.255791 2.797121 1.106371 3.493671 5.421708 15 S 3.731297 1.820845 1.820890 4.267005 5.558725 16 H 4.543199 3.580657 1.099083 2.636027 4.819197 17 H 2.767498 1.099086 3.580668 5.470201 5.884763 18 O 5.036796 2.709633 2.710129 5.447637 6.960950 19 O 3.877438 2.737813 2.737611 4.392229 5.323134 11 12 13 14 15 11 H 0.000000 12 H 2.486885 0.000000 13 H 5.421655 3.493545 0.000000 14 H 5.989768 5.026099 2.610123 0.000000 15 S 5.558744 4.266982 2.443333 2.443413 0.000000 16 H 5.884886 5.470243 3.876459 1.743314 2.502899 17 H 4.819089 2.635919 1.743291 3.876475 2.502849 18 O 6.960771 5.447105 2.883718 2.884275 1.443052 19 O 5.323319 4.392597 3.651032 3.650907 1.446424 16 17 18 19 16 H 0.000000 17 H 4.592846 0.000000 18 O 3.201563 3.200786 0.000000 19 O 3.078634 3.078990 2.445476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489755 0.7448715 0.6799991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4474348446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786727289947E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538257 -0.000235162 0.006339017 2 6 -0.002541640 0.000234630 0.006339721 3 6 -0.000615091 0.000439499 -0.000355183 4 6 0.000771866 -0.000101424 -0.003575139 5 6 0.000773802 0.000104734 -0.003573314 6 6 -0.000610636 -0.000438353 -0.000353990 7 6 -0.002094775 -0.002686461 0.007929005 8 6 -0.002101347 0.002677267 0.007930181 9 1 0.000035042 0.000032952 -0.000197887 10 1 0.000176169 -0.000010583 -0.000526634 11 1 0.000176383 0.000011052 -0.000526276 12 1 0.000035609 -0.000032894 -0.000197727 13 1 0.000112242 -0.001251248 0.000712263 14 1 0.000111677 0.001250652 0.000712150 15 16 0.002443536 -0.000014214 -0.010900894 16 1 -0.000167742 -0.000112421 0.001570780 17 1 -0.000166444 0.000111730 0.001570339 18 8 0.002008175 0.000023124 -0.006445442 19 8 0.004191432 -0.000002881 -0.006450969 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900894 RMS 0.002991014 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196333 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12774 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698856 -0.712167 -0.555614 2 6 0 0.698911 0.712058 -0.555773 3 6 0 1.818522 1.413783 -0.117657 4 6 0 2.913483 0.698142 0.391172 5 6 0 2.913422 -0.698358 0.391294 6 6 0 1.818379 -1.413960 -0.117394 7 6 0 -0.679211 -1.269290 -0.724652 8 6 0 -0.679135 1.269251 -0.725030 9 1 0 1.824614 2.501749 -0.113012 10 1 0 3.761388 1.241494 0.807017 11 1 0 3.761276 -1.241724 0.807222 12 1 0 1.824325 -2.501926 -0.112560 13 1 0 -0.989040 -1.330355 -1.784890 14 1 0 -0.988880 1.330042 -1.785300 15 16 0 -1.621240 0.000115 0.163049 16 1 0 -0.792589 2.295914 -0.346979 17 1 0 -0.792758 -2.295848 -0.346340 18 8 0 -3.012345 -0.000357 -0.218544 19 8 0 -1.356055 0.000573 1.584488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424225 0.000000 3 C 2.442360 1.392082 0.000000 4 C 2.791048 2.408574 1.403563 0.000000 5 C 2.408553 2.791105 2.432894 1.396500 0.000000 6 C 1.392078 2.442404 2.827743 2.432872 1.403556 7 C 1.496005 2.419397 3.715642 4.245386 3.805037 8 C 2.419417 1.496036 2.574507 3.805126 4.245484 9 H 3.434018 2.160148 1.087993 2.166296 3.417676 10 H 3.879775 3.393563 2.158572 1.089542 2.157521 11 H 3.393548 3.879833 3.417808 2.157528 1.089541 12 H 2.160143 3.434049 3.915717 3.417666 2.166300 13 H 2.177675 2.920849 4.265251 4.907110 4.512694 14 H 2.920821 2.177678 3.266428 4.512734 4.907130 15 S 2.531140 2.531139 3.729506 4.593800 4.593813 16 H 3.363998 2.185581 2.765619 4.102769 4.821330 17 H 2.185579 3.363992 4.542295 4.821216 4.102663 18 O 3.793850 3.794031 5.034605 5.997924 5.997817 19 O 3.051344 3.051198 3.869419 4.487713 4.487834 6 7 8 9 10 6 C 0.000000 7 C 2.574421 0.000000 8 C 3.715699 2.538542 0.000000 9 H 3.915717 4.567711 2.856988 0.000000 10 H 3.417786 5.326253 4.697466 2.487125 0.000000 11 H 2.158572 4.697375 5.326354 4.314056 2.483217 12 H 1.087993 2.856876 4.567736 5.003675 4.314050 13 H 3.266364 1.106267 2.824411 5.039528 5.991574 14 H 4.265227 2.824429 1.106260 3.476377 5.412301 15 S 3.729508 1.812960 1.812996 4.267118 5.561331 16 H 4.542359 3.586944 1.099922 2.635690 4.814792 17 H 2.765534 1.099925 3.586956 5.470102 5.880754 18 O 5.034321 2.703674 2.704126 5.446819 6.962573 19 O 3.869669 2.720809 2.720595 4.387943 5.322835 11 12 13 14 15 11 H 0.000000 12 H 2.487145 0.000000 13 H 5.412246 3.476247 0.000000 14 H 5.991589 5.039461 2.660397 0.000000 15 S 5.561349 4.267094 2.442190 2.442264 0.000000 16 H 5.880880 5.470142 3.905893 1.743619 2.493488 17 H 4.814677 2.635573 1.743597 3.905913 2.493453 18 O 6.962408 5.446325 2.883764 2.884284 1.442493 19 O 5.323019 4.388314 3.641260 3.641123 1.445964 16 17 18 19 16 H 0.000000 17 H 4.591762 0.000000 18 O 3.196352 3.195650 0.000000 19 O 3.052318 3.052696 2.448310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591665 0.7467991 0.6798534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6389609777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801452704230E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042102 -0.000177051 0.005486372 2 6 -0.002044713 0.000175722 0.005486523 3 6 -0.000411215 0.000308133 -0.000060307 4 6 0.001009430 -0.000062800 -0.003473229 5 6 0.001011371 0.000066366 -0.003471708 6 6 -0.000406833 -0.000307081 -0.000059158 7 6 -0.001179224 -0.002932392 0.006501392 8 6 -0.001183508 0.002924597 0.006500909 9 1 0.000027607 0.000021733 -0.000138605 10 1 0.000203649 -0.000012711 -0.000540078 11 1 0.000203887 0.000013201 -0.000539783 12 1 0.000028223 -0.000021673 -0.000138445 13 1 0.000137067 -0.001107155 0.000629175 14 1 0.000136648 0.001106576 0.000628957 15 16 0.000220647 -0.000011300 -0.008121101 16 1 -0.000049395 -0.000075480 0.001313233 17 1 -0.000048435 0.000074932 0.001313074 18 8 0.001133555 0.000020594 -0.006444926 19 8 0.003253340 -0.000004211 -0.004872294 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121101 RMS 0.002479334 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018001 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37171 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695074 -0.712447 -0.544978 2 6 0 0.695124 0.712335 -0.545137 3 6 0 1.817891 1.414332 -0.117546 4 6 0 2.915882 0.698009 0.384024 5 6 0 2.915824 -0.698218 0.384149 6 6 0 1.817756 -1.414507 -0.117281 7 6 0 -0.681033 -1.275111 -0.712102 8 6 0 -0.680964 1.275057 -0.712482 9 1 0 1.825259 2.502276 -0.115685 10 1 0 3.766911 1.241261 0.793630 11 1 0 3.766805 -1.241478 0.793841 12 1 0 1.824986 -2.502451 -0.115229 13 1 0 -0.986033 -1.355911 -1.772159 14 1 0 -0.985881 1.355584 -1.772577 15 16 0 -1.621653 0.000107 0.157532 16 1 0 -0.793065 2.295877 -0.316478 17 1 0 -0.793214 -2.295823 -0.315840 18 8 0 -3.011066 -0.000326 -0.228530 19 8 0 -1.351851 0.000566 1.577846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424782 0.000000 3 C 2.442663 1.391488 0.000000 4 C 2.790057 2.407345 1.403665 0.000000 5 C 2.407324 2.790115 2.433110 1.396227 0.000000 6 C 1.391484 2.442708 2.828839 2.433087 1.403658 7 C 1.496059 2.423144 3.719035 4.246468 3.804202 8 C 2.423162 1.496088 2.572474 3.804289 4.246564 9 H 3.434538 2.159982 1.087970 2.166690 3.417942 10 H 3.878792 3.392335 2.158443 1.089564 2.157221 11 H 3.392321 3.878850 3.417926 2.157228 1.089563 12 H 2.159977 3.434568 3.916790 3.417931 2.166694 13 H 2.178564 2.934198 4.274808 4.908427 4.506297 14 H 2.934171 2.178567 3.256335 4.506338 4.908449 15 S 2.523584 2.523582 3.729097 4.596475 4.596489 16 H 3.364042 2.185085 2.762931 4.098801 4.817815 17 H 2.185082 3.364036 4.541193 4.817700 4.098693 18 O 3.787180 3.787344 5.033131 5.999301 5.999205 19 O 3.033920 3.033772 3.862687 4.486109 4.486230 6 7 8 9 10 6 C 0.000000 7 C 2.572390 0.000000 8 C 3.719089 2.550168 0.000000 9 H 3.916790 4.572293 2.853662 0.000000 10 H 3.417904 5.327623 4.696074 2.487373 0.000000 11 H 2.158443 4.695983 5.327721 4.314225 2.482739 12 H 1.087970 2.853551 4.572315 5.004727 4.314218 13 H 3.256269 1.106018 2.852714 5.053007 5.993251 14 H 4.274785 2.852735 1.106011 3.458714 5.402548 15 S 3.729100 1.807543 1.807572 4.268102 5.566121 16 H 4.541257 3.594582 1.100662 2.634111 4.810191 17 H 2.762844 1.100664 3.594595 5.469754 5.876787 18 O 5.032873 2.699625 2.700035 5.446631 6.966156 19 O 3.862938 2.705773 2.705553 4.384133 5.325039 11 12 13 14 15 11 H 0.000000 12 H 2.487393 0.000000 13 H 5.402492 3.458583 0.000000 14 H 5.993268 5.052941 2.711496 0.000000 15 S 5.566139 4.268081 2.442643 2.442712 0.000000 16 H 5.876913 5.469794 3.935962 1.744004 2.486323 17 H 4.810074 2.633991 1.743984 3.935985 2.486300 18 O 6.966007 5.446179 2.884643 2.885125 1.442052 19 O 5.325221 4.384505 3.632683 3.632539 1.445713 16 17 18 19 16 H 0.000000 17 H 4.591700 0.000000 18 O 3.193714 3.193086 0.000000 19 O 3.028061 3.028452 2.452752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680872 0.7482505 0.6793299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7781585927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814011133284E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564260 -0.000131326 0.004697310 2 6 -0.001566155 0.000129406 0.004696938 3 6 -0.000198600 0.000193280 0.000146734 4 6 0.001253540 -0.000039723 -0.003347285 5 6 0.001255399 0.000043417 -0.003346118 6 6 -0.000194487 -0.000192323 0.000147912 7 6 -0.000654958 -0.002695826 0.005438614 8 6 -0.000657495 0.002689330 0.005436951 9 1 0.000022281 0.000012961 -0.000078849 10 1 0.000221019 -0.000012479 -0.000536867 11 1 0.000221270 0.000012972 -0.000536643 12 1 0.000022908 -0.000012899 -0.000078678 13 1 0.000144831 -0.000938091 0.000556491 14 1 0.000144538 0.000937526 0.000556186 15 16 -0.001121477 -0.000008668 -0.006083647 16 1 0.000008006 -0.000067234 0.001087559 17 1 0.000008679 0.000066834 0.001087633 18 8 0.000558363 0.000018224 -0.006219906 19 8 0.002096598 -0.000005380 -0.003624338 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219906 RMS 0.002092547 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772344 at pt 36 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61576 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691767 -0.712678 -0.534371 2 6 0 0.691813 0.712561 -0.534531 3 6 0 1.817661 1.414727 -0.117017 4 6 0 2.919244 0.697897 0.376005 5 6 0 2.919191 -0.698097 0.376132 6 6 0 1.817535 -1.414899 -0.116748 7 6 0 -0.682182 -1.281022 -0.699751 8 6 0 -0.682118 1.280954 -0.700136 9 1 0 1.825900 2.502651 -0.117182 10 1 0 3.773822 1.241053 0.778325 11 1 0 3.773724 -1.241256 0.778542 12 1 0 1.825645 -2.502825 -0.116721 13 1 0 -0.982462 -1.380771 -1.759229 14 1 0 -0.982317 1.380427 -1.759656 15 16 0 -1.623067 0.000100 0.152710 16 1 0 -0.792546 2.295836 -0.286954 17 1 0 -0.792679 -2.295792 -0.286310 18 8 0 -3.010402 -0.000295 -0.239628 19 8 0 -1.349175 0.000555 1.572140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442882 1.391002 0.000000 4 C 2.789294 2.406396 1.403710 0.000000 5 C 2.406375 2.789350 2.433226 1.395993 0.000000 6 C 1.390998 2.442925 2.829626 2.433203 1.403703 7 C 1.496029 2.426837 3.722346 4.247781 3.803579 8 C 2.426852 1.496056 2.570373 3.803663 4.247873 9 H 3.434916 2.159804 1.087956 2.166974 3.418104 10 H 3.878053 3.391412 2.158325 1.089580 2.156955 11 H 3.391399 3.878110 3.417960 2.156962 1.089579 12 H 2.159799 3.434945 3.917560 3.418093 2.166977 13 H 2.179374 2.947053 4.283965 4.909521 4.499856 14 H 2.947027 2.179377 3.246431 4.499897 4.909543 15 S 2.517656 2.517652 3.729950 4.601019 4.601033 16 H 3.363861 2.184348 2.760148 4.095158 4.814594 17 H 2.184346 3.363856 4.539878 4.814480 4.095051 18 O 3.781590 3.781736 5.032644 6.002265 6.002180 19 O 3.018532 3.018385 3.857717 4.487364 4.487483 6 7 8 9 10 6 C 0.000000 7 C 2.570293 0.000000 8 C 3.722397 2.561977 0.000000 9 H 3.917560 4.576685 2.850006 0.000000 10 H 3.417938 5.329310 4.694981 2.487562 0.000000 11 H 2.158325 4.694894 5.329405 4.314300 2.482309 12 H 1.087956 2.849898 4.576705 5.005476 4.314293 13 H 3.246366 1.105718 2.880393 5.065983 5.994613 14 H 4.283943 2.880415 1.105711 3.441393 5.392738 15 S 3.729957 1.803671 1.803695 4.269775 5.572950 16 H 4.539940 3.602291 1.101317 2.632082 4.806153 17 H 2.760063 1.101318 3.602304 5.469061 5.873301 18 O 5.032414 2.696773 2.697141 5.446976 6.971576 19 O 3.857967 2.692361 2.692141 4.381255 5.330486 11 12 13 14 15 11 H 0.000000 12 H 2.487582 0.000000 13 H 5.392684 3.441264 0.000000 14 H 5.994630 5.065918 2.761197 0.000000 15 S 5.572969 4.269759 2.443909 2.443973 0.000000 16 H 5.873425 5.469100 3.964984 1.744373 2.480619 17 H 4.806037 2.631966 1.744354 3.965009 2.480606 18 O 6.971443 5.446569 2.885731 2.886175 1.441745 19 O 5.330665 4.381626 3.624991 3.624844 1.445614 16 17 18 19 16 H 0.000000 17 H 4.591629 0.000000 18 O 3.192701 3.192144 0.000000 19 O 3.005725 3.006117 2.458085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763419 0.7491714 0.6784401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8730023798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824773369350E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001138309 -0.000098035 0.004012602 2 6 -0.001139614 0.000095762 0.004011806 3 6 0.000006332 0.000101865 0.000274127 4 6 0.001464692 -0.000025626 -0.003212527 5 6 0.001466405 0.000029284 -0.003211682 6 6 0.000010044 -0.000101007 0.000275387 7 6 -0.000353913 -0.002250054 0.004612093 8 6 -0.000355226 0.002244669 0.004609701 9 1 0.000020615 0.000006626 -0.000028079 10 1 0.000229205 -0.000011316 -0.000522714 11 1 0.000229454 0.000011799 -0.000522562 12 1 0.000021219 -0.000006562 -0.000027887 13 1 0.000141121 -0.000766786 0.000490129 14 1 0.000140921 0.000766231 0.000489760 15 16 -0.001865208 -0.000006365 -0.004558501 16 1 0.000029276 -0.000069664 0.000893717 17 1 0.000029721 0.000069404 0.000893966 18 8 0.000217517 0.000016028 -0.005855721 19 8 0.000845748 -0.000006253 -0.002623617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855721 RMS 0.001791499 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348663 at pt 36 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85979 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689046 -0.712867 -0.523860 2 6 0 0.689089 0.712743 -0.524023 3 6 0 1.817937 1.414971 -0.116149 4 6 0 2.923659 0.697796 0.367106 5 6 0 2.923610 -0.697986 0.367235 6 6 0 1.817822 -1.415141 -0.115877 7 6 0 -0.682844 -1.286542 -0.687567 8 6 0 -0.682782 1.286460 -0.687959 9 1 0 1.826639 2.502886 -0.117449 10 1 0 3.782085 1.240898 0.761251 11 1 0 3.781995 -1.241085 0.761472 12 1 0 1.826404 -2.503057 -0.116981 13 1 0 -0.978494 -1.404029 -1.746223 14 1 0 -0.978354 1.403666 -1.746662 15 16 0 -1.625272 0.000095 0.148549 16 1 0 -0.791548 2.295510 -0.258825 17 1 0 -0.791669 -2.295474 -0.258170 18 8 0 -3.010174 -0.000263 -0.251626 19 8 0 -1.348728 0.000541 1.567456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425610 0.000000 3 C 2.443014 1.390605 0.000000 4 C 2.788779 2.405751 1.403743 0.000000 5 C 2.405733 2.788832 2.433261 1.395782 0.000000 6 C 1.390602 2.443054 2.830112 2.433239 1.403737 7 C 1.495990 2.430245 3.725399 4.249329 3.803356 8 C 2.430257 1.496014 2.568478 3.803434 4.249415 9 H 3.435164 2.159614 1.087951 2.167163 3.418164 10 H 3.877576 3.390797 2.158242 1.089589 2.156733 11 H 3.390785 3.877629 3.417948 2.156740 1.089588 12 H 2.159610 3.435192 3.918037 3.418153 2.167166 13 H 2.180038 2.958941 4.292311 4.910258 4.493509 14 H 2.958915 2.180042 3.236965 4.493548 4.910277 15 S 2.513268 2.513262 3.731974 4.607313 4.607328 16 H 3.363441 2.183521 2.757738 4.092340 4.812003 17 H 2.183519 3.363435 4.538460 4.811892 4.092237 18 O 3.777055 3.777184 5.033080 6.006704 6.006630 19 O 3.005841 3.005697 3.855244 4.492249 4.492365 6 7 8 9 10 6 C 0.000000 7 C 2.568403 0.000000 8 C 3.725446 2.573003 0.000000 9 H 3.918037 4.580645 2.846466 0.000000 10 H 3.417927 5.331286 4.694393 2.487669 0.000000 11 H 2.158242 4.694311 5.331376 4.314306 2.481983 12 H 1.087951 2.846366 4.580663 5.005943 4.314300 13 H 3.236902 1.105425 2.906218 5.077959 5.995513 14 H 4.292287 2.906239 1.105419 3.424997 5.383112 15 S 3.731985 1.800749 1.800769 4.272050 5.581622 16 H 4.538522 3.609257 1.101893 2.630189 4.803216 17 H 2.757658 1.101893 3.609270 5.468053 5.870636 18 O 5.032877 2.694629 2.694957 5.447799 6.978623 19 O 3.855490 2.680506 2.680293 4.379908 5.339822 11 12 13 14 15 11 H 0.000000 12 H 2.487687 0.000000 13 H 5.383060 3.424871 0.000000 14 H 5.995528 5.077894 2.807695 0.000000 15 S 5.581643 4.272042 2.445413 2.445473 0.000000 16 H 5.870758 5.468093 3.991728 1.744689 2.475880 17 H 4.803103 2.630082 1.744672 3.991754 2.475874 18 O 6.978507 5.447439 2.886538 2.886943 1.441559 19 O 5.339997 4.380273 3.618060 3.617915 1.445605 16 17 18 19 16 H 0.000000 17 H 4.590985 0.000000 18 O 3.192636 3.192147 0.000000 19 O 2.985404 2.985785 2.463628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842639 0.7495238 0.6771987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9282210501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834067098581E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.000779714 -0.000074068 0.003446897 2 6 -0.000780586 0.000071678 0.003445813 3 6 0.000190939 0.000035543 0.000334301 4 6 0.001618950 -0.000016239 -0.003076723 5 6 0.001620473 0.000019718 -0.003076126 6 6 0.000194187 -0.000034787 0.000335684 7 6 -0.000164826 -0.001771462 0.003944225 8 6 -0.000165344 0.001767006 0.003941485 9 1 0.000022869 0.000002180 0.000008282 10 1 0.000229872 -0.000010171 -0.000502801 11 1 0.000230111 0.000010614 -0.000502705 12 1 0.000023423 -0.000002116 0.000008501 13 1 0.000132189 -0.000609978 0.000427511 14 1 0.000132052 0.000609435 0.000427102 15 16 -0.002232935 -0.000004471 -0.003385309 16 1 0.000033741 -0.000071492 0.000730356 17 1 0.000034021 0.000071352 0.000730721 18 8 0.000040599 0.000014005 -0.005432072 19 8 -0.000380020 -0.000006748 -0.001805143 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432072 RMS 0.001561949 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006620560 at pt 36 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10377 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686977 -0.713017 -0.513517 2 6 0 0.687018 0.712886 -0.513683 3 6 0 1.818790 1.415083 -0.115062 4 6 0 2.929086 0.697704 0.357405 5 6 0 2.929042 -0.697883 0.357536 6 6 0 1.818685 -1.415251 -0.114786 7 6 0 -0.683094 -1.291391 -0.675646 8 6 0 -0.683033 1.291296 -0.676047 9 1 0 1.827612 2.503001 -0.116667 10 1 0 3.791541 1.240802 0.742671 11 1 0 3.791459 -1.240973 0.742895 12 1 0 1.827397 -2.503170 -0.116190 13 1 0 -0.974243 -1.424992 -1.733377 14 1 0 -0.974106 1.424607 -1.733830 15 16 0 -1.628075 0.000090 0.145061 16 1 0 -0.790354 2.294827 -0.232569 17 1 0 -0.790467 -2.294797 -0.231896 18 8 0 -3.010209 -0.000231 -0.264269 19 8 0 -1.351045 0.000525 1.563910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425902 0.000000 3 C 2.443067 1.390284 0.000000 4 C 2.788492 2.405389 1.403786 0.000000 5 C 2.405372 2.788541 2.433235 1.395587 0.000000 6 C 1.390281 2.443104 2.830335 2.433215 1.403780 7 C 1.495961 2.433221 3.728094 4.251063 3.803583 8 C 2.433231 1.495982 2.566934 3.803654 4.251143 9 H 3.435303 2.159419 1.087955 2.167277 3.418139 10 H 3.877336 3.390455 2.158200 1.089594 2.156556 11 H 3.390445 3.877385 3.417916 2.156562 1.089593 12 H 2.159416 3.435328 3.918263 3.418129 2.167280 13 H 2.180509 2.969505 4.299535 4.910518 4.487342 14 H 2.969477 2.180513 3.228122 4.487378 4.910533 15 S 2.510321 2.510314 3.735070 4.615135 4.615152 16 H 3.362820 2.182703 2.755974 4.090612 4.810243 17 H 2.182700 3.362814 4.537078 4.810136 4.090514 18 O 3.773510 3.773623 5.034344 6.012389 6.012326 19 O 2.996394 2.996256 3.855876 4.501248 4.501362 6 7 8 9 10 6 C 0.000000 7 C 2.566866 0.000000 8 C 3.728137 2.582687 0.000000 9 H 3.918263 4.584050 2.843322 0.000000 10 H 3.417896 5.333478 4.694372 2.487695 0.000000 11 H 2.158200 4.694297 5.333561 4.314266 2.481776 12 H 1.087955 2.843231 4.584068 5.006172 4.314260 13 H 3.228061 1.105175 2.929329 5.088543 5.995829 14 H 4.299509 2.929349 1.105169 3.409952 5.373847 15 S 3.735085 1.798464 1.798481 4.274908 5.591846 16 H 4.537139 3.615077 1.102391 2.628786 4.801648 17 H 2.755900 1.102391 3.615089 5.466853 5.868989 18 O 5.034168 2.692915 2.693205 5.449080 6.986981 19 O 3.856115 2.670358 2.670157 4.380707 5.353402 11 12 13 14 15 11 H 0.000000 12 H 2.487712 0.000000 13 H 5.373798 3.409831 0.000000 14 H 5.995840 5.088478 2.849599 0.000000 15 S 5.591869 4.274909 2.446811 2.446866 0.000000 16 H 5.869108 5.466895 4.015382 1.744945 2.471881 17 H 4.801542 2.628691 1.744929 4.015406 2.471880 18 O 6.986882 5.448767 2.886760 2.887125 1.441474 19 O 5.353572 4.381063 3.611949 3.611811 1.445641 16 17 18 19 16 H 0.000000 17 H 4.589623 0.000000 18 O 3.193126 3.192700 0.000000 19 O 2.967412 2.967771 2.468818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919183 0.7492988 0.6756360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9462856495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842218459739E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492052 -0.000056110 0.002996744 2 6 -0.000492618 0.000053801 0.002995509 3 6 0.000347124 -0.000007796 0.000341701 4 6 0.001709607 -0.000009260 -0.002943389 5 6 0.001710922 0.000012429 -0.002942937 6 6 0.000349884 0.000008457 0.000343215 7 6 -0.000031565 -0.001346995 0.003403181 8 6 -0.000031612 0.001343321 0.003400385 9 1 0.000028076 -0.000000889 0.000029427 10 1 0.000224986 -0.000009383 -0.000480485 11 1 0.000225201 0.000009783 -0.000480427 12 1 0.000028563 0.000000949 0.000029671 13 1 0.000121919 -0.000477205 0.000369089 14 1 0.000121822 0.000476688 0.000368668 15 16 -0.002375958 -0.000003046 -0.002471938 16 1 0.000032301 -0.000068526 0.000597080 17 1 0.000032467 0.000068478 0.000597502 18 8 -0.000028772 0.000012155 -0.005012315 19 8 -0.001480294 -0.000006850 -0.001140679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012315 RMS 0.001397256 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006473990 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34772 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685573 -0.713129 -0.503429 2 6 0 0.685612 0.712990 -0.503600 3 6 0 1.820230 1.415097 -0.113903 4 6 0 2.935351 0.697621 0.347078 5 6 0 2.935312 -0.697789 0.347210 6 6 0 1.820133 -1.415263 -0.113621 7 6 0 -0.682967 -1.295452 -0.664128 8 6 0 -0.682906 1.295345 -0.664540 9 1 0 1.828935 2.503027 -0.115187 10 1 0 3.801895 1.240759 0.723002 11 1 0 3.801822 -1.240914 0.723227 12 1 0 1.828739 -2.503194 -0.114699 13 1 0 -0.969802 -1.443257 -1.720952 14 1 0 -0.969668 1.442850 -1.721419 15 16 0 -1.631287 0.000087 0.142259 16 1 0 -0.789091 2.293844 -0.208562 17 1 0 -0.789199 -2.293817 -0.207870 18 8 0 -3.010349 -0.000201 -0.277275 19 8 0 -1.356330 0.000506 1.561560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443056 1.390027 0.000000 4 C 2.788383 2.405248 1.403842 0.000000 5 C 2.405233 2.788427 2.433170 1.395409 0.000000 6 C 1.390025 2.443089 2.830359 2.433152 1.403836 7 C 1.495936 2.435697 3.730391 4.252894 3.804201 8 C 2.435706 1.495955 2.565781 3.804265 4.252966 9 H 3.435356 2.159232 1.087966 2.167335 3.418055 10 H 3.877276 3.390326 2.158193 1.089594 2.156421 11 H 3.390317 3.877320 3.417877 2.156426 1.089593 12 H 2.159229 3.435378 3.918300 3.418046 2.167337 13 H 2.180760 2.978547 4.305469 4.910227 4.481398 14 H 2.978518 2.180763 3.220001 4.481431 4.910236 15 S 2.508671 2.508662 3.739096 4.624142 4.624160 16 H 3.362063 2.181947 2.754944 4.090005 4.809358 17 H 2.181944 3.362055 4.535856 4.809256 4.089914 18 O 3.770843 3.770941 5.036294 6.018981 6.018928 19 O 2.990456 2.990326 3.859893 4.514362 4.514471 6 7 8 9 10 6 C 0.000000 7 C 2.565721 0.000000 8 C 3.730431 2.590797 0.000000 9 H 3.918300 4.586876 2.840710 0.000000 10 H 3.417859 5.335773 4.694858 2.487660 0.000000 11 H 2.158194 4.694791 5.335850 4.314199 2.481672 12 H 1.087966 2.840630 4.586893 5.006221 4.314193 13 H 3.219943 1.104987 2.949281 5.097506 5.995493 14 H 4.305440 2.949298 1.104981 3.396488 5.365057 15 S 3.739116 1.796661 1.796676 4.278332 5.603213 16 H 4.535916 3.619647 1.102810 2.628029 4.801453 17 H 2.754879 1.102810 3.619659 5.465613 5.868380 18 O 5.036144 2.691475 2.691729 5.450788 6.996228 19 O 3.860123 2.662070 2.661884 4.384062 5.371098 11 12 13 14 15 11 H 0.000000 12 H 2.487675 0.000000 13 H 5.365011 3.396372 0.000000 14 H 5.995498 5.097439 2.886106 0.000000 15 S 5.603238 4.278343 2.447929 2.447979 0.000000 16 H 5.868494 5.465658 4.035579 1.745146 2.468540 17 H 4.801356 2.627949 1.745133 4.035601 2.468542 18 O 6.996145 5.450521 2.886252 2.886577 1.441465 19 O 5.371262 4.384406 3.606763 3.606635 1.445689 16 17 18 19 16 H 0.000000 17 H 4.587661 0.000000 18 O 3.193955 3.193588 0.000000 19 O 2.952032 2.952362 2.473276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992188 0.7485362 0.6738077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9301813212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849536035171E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271334 -0.000042015 0.002647232 2 6 -0.000271688 0.000039922 0.002645959 3 6 0.000471029 -0.000032891 0.000312293 4 6 0.001743784 -0.000003785 -0.002814664 5 6 0.001744881 0.000006563 -0.002814264 6 6 0.000473320 0.000033468 0.000313921 7 6 0.000067883 -0.001006500 0.002977273 8 6 0.000068091 0.001003493 0.002974633 9 1 0.000034647 -0.000002883 0.000038015 10 1 0.000216641 -0.000008876 -0.000457514 11 1 0.000216825 0.000009225 -0.000457473 12 1 0.000035062 0.000002936 0.000038279 13 1 0.000112049 -0.000371845 0.000317480 14 1 0.000111975 0.000371368 0.000317075 15 16 -0.002392479 -0.000002055 -0.001765856 16 1 0.000029749 -0.000061603 0.000492983 17 1 0.000029843 0.000061616 0.000493418 18 8 -0.000031805 0.000010479 -0.004637941 19 8 -0.002388473 -0.000006617 -0.000620850 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637941 RMS 0.001287145 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005936287 at pt 47 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59169 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684781 -0.713207 -0.493676 2 6 0 0.684819 0.713061 -0.493852 3 6 0 1.822203 1.415045 -0.112809 4 6 0 2.942201 0.697547 0.336358 5 6 0 2.942165 -0.697705 0.336492 6 6 0 1.822114 -1.415209 -0.112520 7 6 0 -0.682503 -1.298741 -0.653103 8 6 0 -0.682441 1.298624 -0.653524 9 1 0 1.830663 2.502992 -0.113402 10 1 0 3.812779 1.240752 0.702732 11 1 0 3.812714 -1.240893 0.702960 12 1 0 1.830485 -2.503156 -0.112901 13 1 0 -0.965266 -1.458806 -1.709112 14 1 0 -0.965134 1.458377 -1.709594 15 16 0 -1.634738 0.000084 0.140114 16 1 0 -0.787801 2.292663 -0.186896 17 1 0 -0.787906 -2.292638 -0.186182 18 8 0 -3.010462 -0.000172 -0.290395 19 8 0 -1.364398 0.000488 1.560343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.442999 1.389826 0.000000 4 C 2.788391 2.405257 1.403906 0.000000 5 C 2.405244 2.788430 2.433085 1.395252 0.000000 6 C 1.389824 2.443028 2.830254 2.433069 1.403901 7 C 1.495905 2.437678 3.732305 4.254724 3.805096 8 C 2.437686 1.495921 2.564989 3.805153 4.254789 9 H 3.435344 2.159064 1.087980 2.167356 3.417938 10 H 3.877334 3.390340 2.158212 1.089591 2.156321 11 H 3.390332 3.877372 3.417838 2.156325 1.089590 12 H 2.159061 3.435364 3.918210 3.417931 2.167358 13 H 2.180794 2.986075 4.310126 4.909390 4.475689 14 H 2.986043 2.180796 3.212607 4.475718 4.909394 15 S 2.508116 2.508106 3.743865 4.633933 4.633953 16 H 3.361230 2.181279 2.754600 4.090367 4.809250 17 H 2.181275 3.361221 4.534861 4.809153 4.090284 18 O 3.768895 3.768979 5.038752 6.026096 6.026052 19 O 2.987891 2.987770 3.867148 4.531096 4.531200 6 7 8 9 10 6 C 0.000000 7 C 2.564936 0.000000 8 C 3.732341 2.597364 0.000000 9 H 3.918210 4.589167 2.838649 0.000000 10 H 3.417823 5.338058 4.695719 2.487590 0.000000 11 H 2.158213 4.695660 5.338128 4.314121 2.481645 12 H 1.087980 2.838581 4.589183 5.006148 4.314117 13 H 3.212553 1.104867 2.966087 5.104837 5.994524 14 H 4.310092 2.966100 1.104862 3.384602 5.356783 15 S 3.743889 1.795242 1.795254 4.282269 5.615268 16 H 4.534920 3.623068 1.103158 2.627926 4.802425 17 H 2.754543 1.103158 3.623078 5.464455 5.868672 18 O 5.038627 2.690210 2.690430 5.452857 7.005913 19 O 3.867367 2.655621 2.655453 4.390031 5.392302 11 12 13 14 15 11 H 0.000000 12 H 2.487603 0.000000 13 H 5.356741 3.384491 0.000000 14 H 5.994523 5.104768 2.917183 0.000000 15 S 5.615296 4.282289 2.448713 2.448757 0.000000 16 H 5.868781 5.464502 4.052426 1.745305 2.465797 17 H 4.802337 2.627861 1.745294 4.052445 2.465800 18 O 7.005845 5.452632 2.884995 2.885283 1.441511 19 O 5.392460 4.390360 3.602525 3.602408 1.445729 16 17 18 19 16 H 0.000000 17 H 4.585301 0.000000 18 O 3.195001 3.194686 0.000000 19 O 2.939282 2.939578 2.476845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060615 0.7473234 0.6717878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8849135939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856275757467E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000108595 -0.000030817 0.002378241 2 6 -0.000108816 0.000029011 0.002377008 3 6 0.000562751 -0.000045544 0.000261647 4 6 0.001735580 0.000000288 -0.002692354 5 6 0.001736459 0.000002075 -0.002691933 6 6 0.000564606 0.000046042 0.000263355 7 6 0.000141415 -0.000750305 0.002654542 8 6 0.000141734 0.000747874 0.002652182 9 1 0.000041098 -0.000004009 0.000038155 10 1 0.000206649 -0.000008444 -0.000434842 11 1 0.000206799 0.000008740 -0.000434801 12 1 0.000041442 0.000004057 0.000038433 13 1 0.000103185 -0.000292623 0.000275303 14 1 0.000103127 0.000292200 0.000274934 15 16 -0.002343641 -0.000001411 -0.001228910 16 1 0.000027758 -0.000053539 0.000415112 17 1 0.000027808 0.000053584 0.000415524 18 8 0.000002489 0.000008976 -0.004326856 19 8 -0.003081849 -0.000006153 -0.000234740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326856 RMS 0.001216254 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005226066 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83573 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684506 -0.713253 -0.484295 2 6 0 0.684542 0.713100 -0.484476 3 6 0 1.824613 1.414955 -0.111878 4 6 0 2.949382 0.697484 0.325460 5 6 0 2.949350 -0.697634 0.325595 6 6 0 1.824531 -1.415117 -0.111582 7 6 0 -0.681757 -1.301363 -0.642563 8 6 0 -0.681695 1.301237 -0.642993 9 1 0 1.832788 2.502920 -0.111631 10 1 0 3.823859 1.240771 0.682287 11 1 0 3.823801 -1.240898 0.682517 12 1 0 1.832624 -2.503082 -0.111116 13 1 0 -0.960723 -1.471959 -1.697875 14 1 0 -0.960593 1.471510 -1.698371 15 16 0 -1.638298 0.000083 0.138550 16 1 0 -0.786485 2.291370 -0.167338 17 1 0 -0.786588 -2.291345 -0.166602 18 8 0 -3.010454 -0.000147 -0.303474 19 8 0 -1.374799 0.000469 1.560087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442910 1.389673 0.000000 4 C 2.788467 2.405356 1.403971 0.000000 5 C 2.405345 2.788501 2.432992 1.395118 0.000000 6 C 1.389671 2.442935 2.830073 2.432978 1.403967 7 C 1.495860 2.439227 3.733886 4.256481 3.806147 8 C 2.439233 1.495873 2.564486 3.806197 4.256540 9 H 3.435287 2.158920 1.087995 2.167355 3.417809 10 H 3.877456 3.390440 2.158246 1.089585 2.156248 11 H 3.390433 3.877489 3.417802 2.156252 1.089585 12 H 2.158918 3.435304 3.918046 3.417802 2.167357 13 H 2.180639 2.992276 4.313671 4.908084 4.470199 14 H 2.992243 2.180641 3.205858 4.470225 4.908082 15 S 2.508426 2.508414 3.749177 4.644149 4.644169 16 H 3.360362 2.180696 2.754815 4.091457 4.809738 17 H 2.180692 3.360351 4.534096 4.809647 4.091382 18 O 3.767485 3.767556 5.041536 6.033398 6.033363 19 O 2.988249 2.988138 3.877173 4.550679 4.550778 6 7 8 9 10 6 C 0.000000 7 C 2.564442 0.000000 8 C 3.733918 2.602600 0.000000 9 H 3.918046 4.591012 2.837077 0.000000 10 H 3.417789 5.340248 4.696812 2.487507 0.000000 11 H 2.158246 4.696759 5.340311 4.314044 2.481668 12 H 1.087995 2.837019 4.591028 5.006002 4.314040 13 H 3.205807 1.104812 2.980142 5.110727 5.993021 14 H 4.313633 2.980151 1.104807 3.374096 5.348995 15 S 3.749205 1.794120 1.794130 4.286633 5.627621 16 H 4.534154 3.625539 1.103446 2.628392 4.804258 17 H 2.754767 1.103446 3.625548 5.463435 5.869640 18 O 5.041432 2.689047 2.689236 5.455193 7.015656 19 O 3.877380 2.650800 2.650651 4.398353 5.416172 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.348956 3.373990 0.000000 14 H 5.993013 5.110657 2.943469 0.000000 15 S 5.627651 4.286662 2.449177 2.449216 0.000000 16 H 5.869745 5.463484 4.066392 1.745436 2.463565 17 H 4.804178 2.628342 1.745426 4.066407 2.463568 18 O 7.015603 5.455006 2.883051 2.883304 1.441595 19 O 5.416324 4.398665 3.599142 3.599038 1.445752 16 17 18 19 16 H 0.000000 17 H 4.582715 0.000000 18 O 3.196188 3.195920 0.000000 19 O 2.928879 2.929140 2.479562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124005 0.7457709 0.6696491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8168686094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862619901747E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007506 -0.000021975 0.002169569 2 6 0.000007374 0.000020474 0.002168415 3 6 0.000625768 -0.000050918 0.000202629 4 6 0.001699241 0.000003209 -0.002577897 5 6 0.001699913 -0.000001247 -0.002577411 6 6 0.000627238 0.000051345 0.000204381 7 6 0.000193722 -0.000565916 0.002417382 8 6 0.000194067 0.000563981 0.002415363 9 1 0.000046517 -0.000004519 0.000033634 10 1 0.000196178 -0.000007971 -0.000413134 11 1 0.000196296 0.000008212 -0.000413083 12 1 0.000046795 0.000004561 0.000033917 13 1 0.000095448 -0.000235436 0.000243331 14 1 0.000095401 0.000235074 0.000243012 15 16 -0.002265092 -0.000001002 -0.000827961 16 1 0.000026665 -0.000046539 0.000358766 17 1 0.000026687 0.000046599 0.000359133 18 8 0.000055557 0.000007635 -0.004077970 19 8 -0.003575281 -0.000005567 0.000037924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077970 RMS 0.001169114 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004584654 at pt 47 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07987 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684635 -0.713273 -0.475278 2 6 0 0.684671 0.713113 -0.475464 3 6 0 1.827356 1.414845 -0.111159 4 6 0 2.956702 0.697432 0.314528 5 6 0 2.956672 -0.697573 0.314665 6 6 0 1.827280 -1.415006 -0.110855 7 6 0 -0.680794 -1.303461 -0.632425 8 6 0 -0.680729 1.303328 -0.632863 9 1 0 1.835255 2.502826 -0.110071 10 1 0 3.834898 1.240803 0.661947 11 1 0 3.834846 -1.240919 0.662180 12 1 0 1.835104 -2.502986 -0.109541 13 1 0 -0.956239 -1.483207 -1.687140 14 1 0 -0.956110 1.482740 -1.687648 15 16 0 -1.641883 0.000081 0.137464 16 1 0 -0.785129 2.290014 -0.149465 17 1 0 -0.785231 -2.289988 -0.148711 18 8 0 -3.010266 -0.000124 -0.316447 19 8 0 -1.387006 0.000452 1.560576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442802 1.389559 0.000000 4 C 2.788578 2.405505 1.404034 0.000000 5 C 2.405496 2.788607 2.432898 1.395006 0.000000 6 C 1.389558 2.442823 2.829851 2.432887 1.404031 7 C 1.495798 2.440431 3.735200 4.258129 3.807261 8 C 2.440436 1.495809 2.564197 3.807304 4.258181 9 H 3.435199 2.158802 1.088010 2.167342 3.417679 10 H 3.877609 3.390588 2.158288 1.089578 2.156198 11 H 3.390582 3.877638 3.417770 2.156201 1.089578 12 H 2.158800 3.435214 3.917840 3.417674 2.167344 13 H 2.180338 2.997427 4.316344 4.906421 4.464898 14 H 2.997392 2.180339 3.199627 4.464920 4.906413 15 S 2.509384 2.509372 3.754862 4.654528 4.654549 16 H 3.359477 2.180184 2.755443 4.093031 4.810630 17 H 2.180180 3.359464 4.533521 4.810544 4.092962 18 O 3.766444 3.766504 5.044489 6.040647 6.040620 19 O 2.990953 2.990851 3.889387 4.572331 4.572425 6 7 8 9 10 6 C 0.000000 7 C 2.564159 0.000000 8 C 3.735229 2.606788 0.000000 9 H 3.917840 4.592513 2.835893 0.000000 10 H 3.417758 5.342298 4.698014 2.487425 0.000000 11 H 2.158289 4.697969 5.342354 4.313972 2.481721 12 H 1.088010 2.835844 4.592528 5.005812 4.313969 13 H 3.199578 1.104809 2.992019 5.115471 5.991113 14 H 4.316302 2.992024 1.104805 3.364677 5.341619 15 S 3.754893 1.793221 1.793229 4.291328 5.640000 16 H 4.533579 3.627285 1.103686 2.629306 4.806650 17 H 2.755402 1.103686 3.627291 5.462555 5.871052 18 O 5.044404 2.687931 2.688093 5.457694 7.025199 19 O 3.889580 2.647296 2.647165 4.408617 5.441901 11 12 13 14 15 11 H 0.000000 12 H 2.487435 0.000000 13 H 5.341582 3.364575 0.000000 14 H 5.991099 5.115400 2.965947 0.000000 15 S 5.640032 4.291363 2.449374 2.449408 0.000000 16 H 5.871151 5.462606 4.078102 1.745547 2.461737 17 H 4.806579 2.629270 1.745538 4.078113 2.461740 18 O 7.025157 5.457540 2.880514 2.880735 1.441703 19 O 5.442045 4.408910 3.596451 3.596360 1.445755 16 17 18 19 16 H 0.000000 17 H 4.580002 0.000000 18 O 3.197476 3.197248 0.000000 19 O 2.920375 2.920601 2.481570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182525 0.7439828 0.6674496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7323238799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868682039704E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 0.000088277 -0.000015090 0.002004479 2 6 0.000088203 0.000013886 0.002003433 3 6 0.000665256 -0.000052603 0.000143813 4 6 0.001645836 0.000005284 -0.002471947 5 6 0.001646326 -0.000003697 -0.002471388 6 6 0.000666392 0.000052967 0.000145577 7 6 0.000229262 -0.000437135 0.002245823 8 6 0.000229598 0.000435631 0.002244155 9 1 0.000050560 -0.000004666 0.000027144 10 1 0.000185757 -0.000007459 -0.000392841 11 1 0.000185846 0.000007650 -0.000392773 12 1 0.000050780 0.000004703 0.000027426 13 1 0.000088711 -0.000195321 0.000220421 14 1 0.000088669 0.000195023 0.000220153 15 16 -0.002175249 -0.000000742 -0.000532762 16 1 0.000026333 -0.000041407 0.000318874 17 1 0.000026339 0.000041470 0.000319186 18 8 0.000116667 0.000006450 -0.003880280 19 8 -0.003903565 -0.000004945 0.000221507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903565 RMS 0.001134312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004117657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32407 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685068 -0.713270 -0.466591 2 6 0 0.685105 0.713106 -0.466781 3 6 0 1.830341 1.414724 -0.110666 4 6 0 2.964030 0.697389 0.303642 5 6 0 2.964002 -0.697524 0.303783 6 6 0 1.830269 -1.414883 -0.110354 7 6 0 -0.679667 -1.305172 -0.622578 8 6 0 -0.679601 1.305033 -0.623023 9 1 0 1.837998 2.502720 -0.108814 10 1 0 3.845753 1.240843 0.641855 11 1 0 3.845705 -1.240950 0.642092 12 1 0 1.837857 -2.502878 -0.108270 13 1 0 -0.951855 -1.493054 -1.676761 14 1 0 -0.951728 1.492573 -1.677280 15 16 0 -1.645444 0.000080 0.136756 16 1 0 -0.783717 2.288616 -0.132819 17 1 0 -0.783820 -2.288589 -0.132048 18 8 0 -3.009868 -0.000104 -0.329310 19 8 0 -1.400550 0.000437 1.561604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442681 1.389479 0.000000 4 C 2.788706 2.405681 1.404091 0.000000 5 C 2.405672 2.788731 2.432807 1.394913 0.000000 6 C 1.389478 2.442699 2.829607 2.432797 1.404088 7 C 1.495722 2.441377 3.736312 4.259655 3.808373 8 C 2.441381 1.495731 2.564050 3.808410 4.259701 9 H 3.435089 2.158708 1.088024 2.167322 3.417555 10 H 3.877774 3.390764 2.158335 1.089571 2.156164 11 H 3.390759 3.877799 3.417739 2.156167 1.089571 12 H 2.158706 3.435102 3.917610 3.417550 2.167324 13 H 2.179930 3.001805 4.318385 4.904508 4.459749 14 H 3.001768 2.179930 3.193782 4.459768 4.904495 15 S 2.510814 2.510801 3.760787 4.664905 4.664927 16 H 3.358579 2.179725 2.756352 4.094888 4.811761 17 H 2.179720 3.358565 4.533081 4.811680 4.094826 18 O 3.765635 3.765685 5.047491 6.047692 6.047671 19 O 2.995456 2.995363 3.903249 4.595408 4.595496 6 7 8 9 10 6 C 0.000000 7 C 2.564018 0.000000 8 C 3.736338 2.610205 0.000000 9 H 3.917611 4.593760 2.834990 0.000000 10 H 3.417730 5.344194 4.699241 2.487351 0.000000 11 H 2.158335 4.699202 5.344244 4.313908 2.481793 12 H 1.088024 2.834950 4.593774 5.005598 4.313905 13 H 3.193737 1.104848 3.002296 5.119370 5.988925 14 H 4.318340 3.002297 1.104845 3.356047 5.334564 15 S 3.760819 1.792483 1.792490 4.296263 5.652244 16 H 4.533137 3.628499 1.103891 2.630552 4.809360 17 H 2.756318 1.103891 3.628503 5.461786 5.872713 18 O 5.047421 2.686828 2.686967 5.460270 7.034390 19 O 3.903430 2.644795 2.644681 4.420397 5.468843 11 12 13 14 15 11 H 0.000000 12 H 2.487359 0.000000 13 H 5.334531 3.355951 0.000000 14 H 5.988905 5.119297 2.985627 0.000000 15 S 5.652277 4.296304 2.449360 2.449389 0.000000 16 H 5.872807 5.461838 4.088161 1.745644 2.460211 17 H 4.809297 2.630528 1.745637 4.088168 2.460215 18 O 7.034358 5.460144 2.877489 2.877681 1.441829 19 O 5.468979 4.420673 3.594281 3.594202 1.445740 16 17 18 19 16 H 0.000000 17 H 4.577205 0.000000 18 O 3.198843 3.198651 0.000000 19 O 2.913300 2.913495 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236688 0.7420429 0.6652294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6365016026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874526554038E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000143354 -0.000009822 0.001870559 2 6 0.000143320 0.000008889 0.001869618 3 6 0.000686483 -0.000052643 0.000089867 4 6 0.001582896 0.000006778 -0.002374380 5 6 0.001583229 -0.000005526 -0.002373748 6 6 0.000687336 0.000052950 0.000091617 7 6 0.000252220 -0.000348925 0.002121674 8 6 0.000252530 0.000347795 0.002120342 9 1 0.000053242 -0.000004637 0.000020278 10 1 0.000175591 -0.000006958 -0.000374171 11 1 0.000175656 0.000007104 -0.000374088 12 1 0.000053413 0.000004670 0.000020555 13 1 0.000082778 -0.000167706 0.000204541 14 1 0.000082741 0.000167469 0.000204320 15 16 -0.002082644 -0.000000575 -0.000317472 16 1 0.000026507 -0.000038025 0.000290955 17 1 0.000026503 0.000038090 0.000291209 18 8 0.000180091 0.000005410 -0.003720505 19 8 -0.004105244 -0.000004338 0.000338830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105244 RMS 0.001105089 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003815323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56832 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685726 -0.713249 -0.458188 2 6 0 0.685762 0.713082 -0.458382 3 6 0 1.833492 1.414597 -0.110389 4 6 0 2.971289 0.697354 0.292837 5 6 0 2.971262 -0.697484 0.292981 6 6 0 1.833423 -1.414754 -0.110069 7 6 0 -0.678422 -1.306611 -0.612916 8 6 0 -0.678355 1.306468 -0.613367 9 1 0 1.840949 2.502605 -0.107885 10 1 0 3.856350 1.240887 0.622062 11 1 0 3.856305 -1.240987 0.622304 12 1 0 1.840816 -2.502762 -0.107326 13 1 0 -0.947592 -1.501933 -1.666593 14 1 0 -0.947466 1.501439 -1.667122 15 16 0 -1.648958 0.000079 0.136339 16 1 0 -0.782238 2.287179 -0.116994 17 1 0 -0.782341 -2.287150 -0.116210 18 8 0 -3.009242 -0.000087 -0.342087 19 8 0 -1.415064 0.000423 1.563005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426331 0.000000 3 C 2.442552 1.389427 0.000000 4 C 2.788842 2.405870 1.404140 0.000000 5 C 2.405863 2.788862 2.432718 1.394839 0.000000 6 C 1.389426 2.442567 2.829351 2.432710 1.404138 7 C 1.495633 2.442138 3.737274 4.261063 3.809446 8 C 2.442141 1.495641 2.563991 3.809478 4.261103 9 H 3.434963 2.158634 1.088037 2.167297 3.417437 10 H 3.877944 3.390954 2.158383 1.089564 2.156145 11 H 3.390950 3.877964 3.417709 2.156147 1.089564 12 H 2.158632 3.434973 3.917367 3.417433 2.167298 13 H 2.179448 3.005646 4.319994 4.902434 4.454715 14 H 3.005609 2.179448 3.188210 4.454732 4.902417 15 S 2.512578 2.512565 3.766854 4.675186 4.675207 16 H 3.357663 2.179301 2.757442 4.096885 4.813009 17 H 2.179297 3.357648 4.532720 4.812933 4.096830 18 O 3.764953 3.764995 5.050454 6.054445 6.054429 19 O 3.001311 3.001226 3.918322 4.619430 4.619512 6 7 8 9 10 6 C 0.000000 7 C 2.563965 0.000000 8 C 3.737297 2.613079 0.000000 9 H 3.917367 4.594825 2.834281 0.000000 10 H 3.417701 5.345940 4.700440 2.487287 0.000000 11 H 2.158383 4.700407 5.345984 4.313852 2.481874 12 H 1.088037 2.834248 4.594838 5.005367 4.313849 13 H 3.188168 1.104916 3.011460 5.122681 5.986557 14 H 4.319947 3.011458 1.104913 3.347956 5.327748 15 S 3.766888 1.791860 1.791865 4.301364 5.664270 16 H 4.532774 3.629331 1.104071 2.632033 4.812217 17 H 2.757414 1.104071 3.629334 5.461088 5.874483 18 O 5.050398 2.685717 2.685835 5.462845 7.043150 19 O 3.918490 2.643030 2.642932 4.433330 5.496538 11 12 13 14 15 11 H 0.000000 12 H 2.487294 0.000000 13 H 5.327717 3.347865 0.000000 14 H 5.986534 5.122608 3.003372 0.000000 15 S 5.664303 4.301408 2.449187 2.449212 0.000000 16 H 5.874572 5.461140 4.097069 1.745733 2.458904 17 H 4.812161 2.632019 1.745727 4.097072 2.458907 18 O 7.043126 5.462743 2.874067 2.874233 1.441965 19 O 5.496667 4.433587 3.592479 3.592411 1.445712 16 17 18 19 16 H 0.000000 17 H 4.574330 0.000000 18 O 3.200281 3.200120 0.000000 19 O 2.907253 2.907420 2.484105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287098 0.7400128 0.6630139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5333521033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880188265726E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180140 -0.000005848 0.001759081 2 6 0.000180141 0.000005152 0.001758248 3 6 0.000694022 -0.000052030 0.000042745 4 6 0.001515246 0.000007859 -0.002284554 5 6 0.001515451 -0.000006900 -0.002283866 6 6 0.000694640 0.000052287 0.000044462 7 6 0.000266085 -0.000289191 0.002030378 8 6 0.000266361 0.000288385 0.002029350 9 1 0.000054745 -0.000004538 0.000013855 10 1 0.000165757 -0.000006503 -0.000357125 11 1 0.000165802 0.000006609 -0.000357027 12 1 0.000054873 0.000004566 0.000014126 13 1 0.000077492 -0.000148917 0.000193682 14 1 0.000077458 0.000148738 0.000193504 15 16 -0.001990873 -0.000000462 -0.000161348 16 1 0.000026949 -0.000035979 0.000271443 17 1 0.000026938 0.000036043 0.000271642 18 8 0.000242827 0.000004503 -0.003587043 19 8 -0.004214053 -0.000003772 0.000408448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214053 RMS 0.001078019 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81259 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686547 -0.713215 -0.450024 2 6 0 0.686583 0.713044 -0.450222 3 6 0 1.836753 1.414465 -0.110308 4 6 0 2.978435 0.697326 0.282121 5 6 0 2.978409 -0.697452 0.282268 6 6 0 1.836686 -1.414622 -0.109981 7 6 0 -0.677091 -1.307865 -0.603351 8 6 0 -0.677023 1.307718 -0.603806 9 1 0 1.844051 2.502485 -0.107272 10 1 0 3.866658 1.240934 0.602569 11 1 0 3.866614 -1.241029 0.602817 12 1 0 1.843924 -2.502641 -0.106697 13 1 0 -0.943458 -1.510176 -1.656516 14 1 0 -0.943333 1.509673 -1.657051 15 16 0 -1.652412 0.000079 0.136142 16 1 0 -0.780684 2.285700 -0.101673 17 1 0 -0.780788 -2.285669 -0.100879 18 8 0 -3.008381 -0.000072 -0.354803 19 8 0 -1.430275 0.000410 1.564647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442417 1.389397 0.000000 4 C 2.788980 2.406067 1.404182 0.000000 5 C 2.406061 2.788998 2.432630 1.394779 0.000000 6 C 1.389396 2.442430 2.829087 2.432623 1.404180 7 C 1.495535 2.442770 3.738125 4.262361 3.810459 8 C 2.442773 1.495542 2.563982 3.810487 4.262395 9 H 3.434825 2.158576 1.088049 2.167268 3.417325 10 H 3.878112 3.391152 2.158430 1.089558 2.156136 11 H 3.391149 3.878130 3.417679 2.156138 1.089558 12 H 2.158575 3.434833 3.917115 3.417322 2.167269 13 H 2.178919 3.009134 4.321326 4.900268 4.449769 14 H 3.009095 2.178918 3.182822 4.449782 4.900247 15 S 2.514579 2.514566 3.772996 4.685318 4.685339 16 H 3.356725 2.178900 2.758641 4.098927 4.814290 17 H 2.178896 3.356709 4.532394 4.814219 4.098877 18 O 3.764324 3.764359 5.053318 6.060858 6.060846 19 O 3.008171 3.008094 3.934272 4.644059 4.644136 6 7 8 9 10 6 C 0.000000 7 C 2.563959 0.000000 8 C 3.738145 2.615583 0.000000 9 H 3.917115 4.595761 2.833695 0.000000 10 H 3.417673 5.347548 4.701578 2.487232 0.000000 11 H 2.158430 4.701549 5.347587 4.313802 2.481963 12 H 1.088049 2.833668 4.595773 5.005127 4.313800 13 H 3.182782 1.105006 3.019887 5.125604 5.984086 14 H 4.321277 3.019882 1.105003 3.340210 5.321101 15 S 3.773031 1.791317 1.791321 4.306570 5.676038 16 H 4.532447 3.629892 1.104234 2.633678 4.815109 17 H 2.758619 1.104234 3.629894 5.460425 5.876267 18 O 5.053273 2.684588 2.684688 5.465361 7.051441 19 O 3.934428 2.641796 2.641711 4.447123 5.524671 11 12 13 14 15 11 H 0.000000 12 H 2.487238 0.000000 13 H 5.321073 3.340123 0.000000 14 H 5.984059 5.125531 3.019850 0.000000 15 S 5.676071 4.306617 2.448899 2.448920 0.000000 16 H 5.876351 5.460477 4.105205 1.745816 2.457749 17 H 4.815061 2.633672 1.745811 4.105206 2.457752 18 O 7.051424 5.465280 2.870327 2.870471 1.442110 19 O 5.524791 4.447363 3.590926 3.590868 1.445674 16 17 18 19 16 H 0.000000 17 H 4.571369 0.000000 18 O 3.201791 3.201656 0.000000 19 O 2.901920 2.902062 2.484897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334319 0.7379355 0.6608191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4257231163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885685883154E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204088 -0.000002875 0.001664041 2 6 0.000204111 0.000002386 0.001663304 3 6 0.000691584 -0.000051192 0.000002868 4 6 0.001445855 0.000008693 -0.002201575 5 6 0.001445955 -0.000007988 -0.002200844 6 6 0.000692009 0.000051405 0.000004538 7 6 0.000273473 -0.000249007 0.001961129 8 6 0.000273717 0.000248475 0.001960366 9 1 0.000055293 -0.000004427 0.000008209 10 1 0.000156307 -0.000006106 -0.000341598 11 1 0.000156336 0.000006178 -0.000341490 12 1 0.000055386 0.000004449 0.000008471 13 1 0.000072723 -0.000136175 0.000186245 14 1 0.000072692 0.000136047 0.000186105 15 16 -0.001901441 -0.000000380 -0.000048559 16 1 0.000027501 -0.000034881 0.000257661 17 1 0.000027486 0.000034946 0.000257809 18 8 0.000303384 0.000003717 -0.003471028 19 8 -0.004256459 -0.000003264 0.000444347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256459 RMS 0.001051575 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529599 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05688 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687486 -0.713169 -0.442060 2 6 0 0.687522 0.712996 -0.442262 3 6 0 1.840082 1.414330 -0.110403 4 6 0 2.985443 0.697304 0.271488 5 6 0 2.985417 -0.697427 0.271639 6 6 0 1.840017 -1.414486 -0.110067 7 6 0 -0.675698 -1.308996 -0.593817 8 6 0 -0.675628 1.308848 -0.594276 9 1 0 1.847257 2.502362 -0.106945 10 1 0 3.876666 1.240982 0.583352 11 1 0 3.876623 -1.241073 0.583607 12 1 0 1.847135 -2.502517 -0.106355 13 1 0 -0.939452 -1.518030 -1.646436 14 1 0 -0.939329 1.517520 -1.646978 15 16 0 -1.655801 0.000078 0.136113 16 1 0 -0.779053 2.284171 -0.086622 17 1 0 -0.779158 -2.284136 -0.085820 18 8 0 -3.007282 -0.000059 -0.367483 19 8 0 -1.445987 0.000399 1.566436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442279 1.389387 0.000000 4 C 2.789120 2.406268 1.404214 0.000000 5 C 2.406263 2.789134 2.432544 1.394731 0.000000 6 C 1.389386 2.442289 2.828816 2.432538 1.404213 7 C 1.495430 2.443315 3.738896 4.263560 3.811403 8 C 2.443317 1.495435 2.563993 3.811427 4.263590 9 H 3.434677 2.158530 1.088061 2.167236 3.417219 10 H 3.878278 3.391356 2.158476 1.089552 2.156135 11 H 3.391353 3.878293 3.417648 2.156137 1.089552 12 H 2.158530 3.434684 3.916856 3.417216 2.167237 13 H 2.178359 3.012400 4.322493 4.898054 4.444884 14 H 3.012362 2.178358 3.177552 4.444896 4.898031 15 S 2.516744 2.516731 3.779164 4.695274 4.695294 16 H 3.355759 2.178512 2.759902 4.100953 4.815549 17 H 2.178507 3.355742 4.532073 4.815483 4.100909 18 O 3.763695 3.763724 5.056039 6.066906 6.066898 19 O 3.015783 3.015713 3.950853 4.669062 4.669133 6 7 8 9 10 6 C 0.000000 7 C 2.563974 0.000000 8 C 3.738914 2.617843 0.000000 9 H 3.916856 4.596607 2.833182 0.000000 10 H 3.417642 5.349031 4.702637 2.487185 0.000000 11 H 2.158476 4.702613 5.349065 4.313756 2.482055 12 H 1.088061 2.833160 4.596618 5.004879 4.313754 13 H 3.177515 1.105110 3.027851 5.128287 5.981563 14 H 4.322444 3.027844 1.105108 3.332668 5.314570 15 S 3.779198 1.790831 1.790833 4.311835 5.687535 16 H 4.532123 3.630258 1.104384 2.635437 4.817970 17 H 2.759884 1.104384 3.630259 5.459768 5.878006 18 O 5.056004 2.683436 2.683521 5.467773 7.059250 19 O 3.950998 2.640938 2.640865 4.461556 5.553030 11 12 13 14 15 11 H 0.000000 12 H 2.487190 0.000000 13 H 5.314544 3.332586 0.000000 14 H 5.981533 5.128215 3.035550 0.000000 15 S 5.687568 4.311882 2.448528 2.448546 0.000000 16 H 5.878084 5.459820 4.112843 1.745896 2.456701 17 H 4.817927 2.635437 1.745891 4.112841 2.456703 18 O 7.059238 5.467709 2.866336 2.866459 1.442259 19 O 5.553142 4.461779 3.589534 3.589483 1.445630 16 17 18 19 16 H 0.000000 17 H 4.568307 0.000000 18 O 3.203373 3.203261 0.000000 19 O 2.897070 2.897190 2.485495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378820 0.7358407 0.6586547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3156235283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891029804299E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 0.000219044 -0.000000684 0.001581284 2 6 0.000219085 0.000000371 0.001580636 3 6 0.000681984 -0.000050292 -0.000030171 4 6 0.001376581 0.000009340 -0.002124511 5 6 0.001376600 -0.000008853 -0.002123755 6 6 0.000682251 0.000050467 -0.000028560 7 6 0.000276330 -0.000221963 0.001906244 8 6 0.000276543 0.000221663 0.001905707 9 1 0.000055099 -0.000004316 0.000003441 10 1 0.000147261 -0.000005772 -0.000327414 11 1 0.000147277 0.000005815 -0.000327297 12 1 0.000055165 0.000004334 0.000003691 13 1 0.000068403 -0.000127498 0.000181065 14 1 0.000068374 0.000127413 0.000180955 15 16 -0.001814865 -0.000000318 0.000032732 16 1 0.000028045 -0.000034429 0.000247683 17 1 0.000028027 0.000034493 0.000247787 18 8 0.000360889 0.000003041 -0.003366240 19 8 -0.004252093 -0.000002814 0.000456724 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252093 RMS 0.001025179 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484352 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30117 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688511 -0.713113 -0.434264 2 6 0 0.688548 0.712940 -0.434468 3 6 0 1.843448 1.414193 -0.110649 4 6 0 2.992300 0.697287 0.260930 5 6 0 2.992275 -0.697408 0.261085 6 6 0 1.843384 -1.414348 -0.110305 7 6 0 -0.674259 -1.310049 -0.584269 8 6 0 -0.674189 1.309900 -0.584730 9 1 0 1.850529 2.502236 -0.106868 10 1 0 3.886377 1.241030 0.564381 11 1 0 3.886334 -1.241119 0.564642 12 1 0 1.850410 -2.502390 -0.106264 13 1 0 -0.935568 -1.525666 -1.636290 14 1 0 -0.935447 1.525152 -1.636837 15 16 0 -1.659123 0.000077 0.136210 16 1 0 -0.777347 2.282584 -0.071678 17 1 0 -0.777453 -2.282547 -0.070870 18 8 0 -3.005945 -0.000049 -0.380143 19 8 0 -1.462064 0.000389 1.568299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426053 0.000000 3 C 2.442138 1.389392 0.000000 4 C 2.789259 2.406471 1.404239 0.000000 5 C 2.406467 2.789271 2.432457 1.394695 0.000000 6 C 1.389392 2.442147 2.828541 2.432453 1.404238 7 C 1.495318 2.443801 3.739607 4.264671 3.812273 8 C 2.443803 1.495323 2.564006 3.812293 4.264697 9 H 3.434522 2.158496 1.088072 2.167200 3.417117 10 H 3.878442 3.391562 2.158520 1.089547 2.156142 11 H 3.391559 3.878454 3.417614 2.156143 1.089546 12 H 2.158495 3.434528 3.916592 3.417115 2.167201 13 H 2.177784 3.015540 4.323573 4.895826 4.440044 14 H 3.015502 2.177782 3.172352 4.440054 4.895802 15 S 2.519022 2.519009 3.785323 4.705039 4.705059 16 H 3.354760 2.178130 2.761193 4.102930 4.816755 17 H 2.178125 3.354743 4.531732 4.816694 4.102890 18 O 3.763030 3.763054 5.058589 6.072577 6.072571 19 O 3.023957 3.023894 3.967886 4.694277 4.694344 6 7 8 9 10 6 C 0.000000 7 C 2.563990 0.000000 8 C 3.739622 2.619948 0.000000 9 H 3.916592 4.597388 2.832705 0.000000 10 H 3.417609 5.350402 4.703611 2.487145 0.000000 11 H 2.158520 4.703590 5.350432 4.313714 2.482149 12 H 1.088072 2.832687 4.597399 5.004625 4.313713 13 H 3.172317 1.105224 3.035544 5.130835 5.979023 14 H 4.323524 3.035536 1.105223 3.325230 5.308113 15 S 3.785357 1.790385 1.790387 4.317122 5.698760 16 H 4.531780 3.630481 1.104527 2.637275 4.820760 17 H 2.761179 1.104527 3.630480 5.459096 5.879664 18 O 5.058561 2.682261 2.682332 5.470050 7.066576 19 O 3.968019 2.640347 2.640284 4.476460 5.581475 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 5.308090 3.325153 0.000000 14 H 5.978991 5.130764 3.050818 0.000000 15 S 5.698791 4.317170 2.448098 2.448113 0.000000 16 H 5.879737 5.459146 4.120172 1.745973 2.455725 17 H 4.820722 2.637280 1.745970 4.120168 2.455728 18 O 7.066568 5.470000 2.862145 2.862251 1.442411 19 O 5.581580 4.476667 3.588236 3.588192 1.445583 16 17 18 19 16 H 0.000000 17 H 4.565131 0.000000 18 O 3.205030 3.204937 0.000000 19 O 2.892538 2.892639 2.485959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420978 0.7337485 0.6565265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2044563483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896226246588E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227725 0.000000899 0.001507901 2 6 0.000227779 -0.000001064 0.001507332 3 6 0.000667340 -0.000049385 -0.000057121 4 6 0.001308542 0.000009842 -0.002052474 5 6 0.001308496 -0.000009540 -0.002051704 6 6 0.000667485 0.000049528 -0.000055579 7 6 0.000276024 -0.000203614 0.001860445 8 6 0.000276210 0.000203511 0.001860094 9 1 0.000054351 -0.000004213 -0.000000488 10 1 0.000138627 -0.000005494 -0.000314391 11 1 0.000138633 0.000005512 -0.000314269 12 1 0.000054394 0.000004228 -0.000000248 13 1 0.000064476 -0.000121487 0.000177331 14 1 0.000064448 0.000121441 0.000177247 15 16 -0.001731341 -0.000000267 0.000091160 16 1 0.000028516 -0.000034410 0.000240159 17 1 0.000028496 0.000034473 0.000240225 18 8 0.000414899 0.000002463 -0.003268473 19 8 -0.004215099 -0.000002421 0.000452853 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215099 RMS 0.000998685 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479934 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54547 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689600 -0.713051 -0.426607 2 6 0 0.689636 0.712877 -0.426815 3 6 0 1.846827 1.414054 -0.111026 4 6 0 2.999002 0.697274 0.250435 5 6 0 2.998976 -0.697393 0.250594 6 6 0 1.846764 -1.414208 -0.110674 7 6 0 -0.672788 -1.311054 -0.574675 8 6 0 -0.672717 1.310904 -0.575137 9 1 0 1.853839 2.502107 -0.107009 10 1 0 3.895798 1.241078 0.545620 11 1 0 3.895755 -1.241166 0.545890 12 1 0 1.853721 -2.502260 -0.106390 13 1 0 -0.931801 -1.533204 -1.626032 14 1 0 -0.931681 1.532687 -1.626582 15 16 0 -1.662377 0.000077 0.136405 16 1 0 -0.775568 2.280934 -0.056727 17 1 0 -0.775675 -2.280893 -0.055916 18 8 0 -3.004369 -0.000040 -0.392792 19 8 0 -1.478405 0.000380 1.570186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425928 0.000000 3 C 2.441996 1.389411 0.000000 4 C 2.789398 2.406674 1.404256 0.000000 5 C 2.406671 2.789407 2.432371 1.394667 0.000000 6 C 1.389411 2.442003 2.828263 2.432367 1.404255 7 C 1.495202 2.444250 3.740273 4.265703 3.813069 8 C 2.444251 1.495206 2.564009 3.813086 4.265726 9 H 3.434362 2.158469 1.088083 2.167161 3.417020 10 H 3.878602 3.391769 2.158561 1.089541 2.156154 11 H 3.391767 3.878612 3.417577 2.156155 1.089541 12 H 2.158469 3.434366 3.916324 3.417018 2.167162 13 H 2.177202 3.018618 4.324621 4.893605 4.435235 14 H 3.018581 2.177200 3.167190 4.435242 4.893579 15 S 2.521375 2.521362 3.791447 4.714609 4.714628 16 H 3.353726 2.177749 2.762496 4.104839 4.817890 17 H 2.177745 3.353709 4.531357 4.817833 4.104803 18 O 3.762305 3.762325 5.060945 6.077866 6.077862 19 O 3.032559 3.032502 3.985238 4.719595 4.719656 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.740287 2.621958 0.000000 9 H 3.916324 4.598124 2.832241 0.000000 10 H 3.417574 5.351674 4.704497 2.487110 0.000000 11 H 2.158561 4.704480 5.351700 4.313675 2.482244 12 H 1.088083 2.832227 4.598134 5.004368 4.313674 13 H 3.167158 1.105346 3.043099 5.133318 5.976489 14 H 4.324572 3.043090 1.105345 3.317830 5.301702 15 S 3.791480 1.789968 1.789969 4.322405 5.709715 16 H 4.531403 3.630594 1.104665 2.639171 4.823461 17 H 2.762486 1.104666 3.630592 5.458392 5.881223 18 O 5.060924 2.681065 2.681125 5.472166 7.073422 19 O 3.985361 2.639944 2.639890 4.491711 5.609913 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.301681 3.317758 0.000000 14 H 5.976456 5.133250 3.065891 0.000000 15 S 5.709745 4.322452 2.447626 2.447639 0.000000 16 H 5.881291 5.458441 4.127320 1.746050 2.454800 17 H 4.823428 2.639181 1.746047 4.127315 2.454802 18 O 7.073417 5.472127 2.857798 2.857889 1.442564 19 O 5.610010 4.491902 3.586985 3.586949 1.445536 16 17 18 19 16 H 0.000000 17 H 4.561828 0.000000 18 O 3.206765 3.206689 0.000000 19 O 2.888210 2.888294 2.486332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461089 0.7316723 0.6544382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0931973087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901279338696E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232017 0.000002031 0.001441804 2 6 0.000232079 -0.000002072 0.001441309 3 6 0.000649257 -0.000048483 -0.000078821 4 6 0.001242370 0.000010252 -0.001984678 5 6 0.001242277 -0.000010106 -0.001983904 6 6 0.000649304 0.000048596 -0.000077353 7 6 0.000273521 -0.000190928 0.001820180 8 6 0.000273683 0.000190984 0.001819982 9 1 0.000053198 -0.000004119 -0.000003663 10 1 0.000130400 -0.000005264 -0.000302354 11 1 0.000130398 0.000005262 -0.000302231 12 1 0.000053222 0.000004130 -0.000003437 13 1 0.000060895 -0.000117186 0.000174500 14 1 0.000060869 0.000117170 0.000174437 15 16 -0.001650919 -0.000000224 0.000132985 16 1 0.000028878 -0.000034677 0.000234166 17 1 0.000028857 0.000034740 0.000234201 18 8 0.000465205 0.000001973 -0.003174999 19 8 -0.004155512 -0.000002080 0.000437877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155512 RMS 0.000972121 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506730 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78977 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690734 -0.712983 -0.419069 2 6 0 0.690771 0.712809 -0.419279 3 6 0 1.850203 1.413914 -0.111516 4 6 0 3.005545 0.697264 0.239993 5 6 0 3.005519 -0.697383 0.240156 6 6 0 1.850139 -1.414068 -0.111157 7 6 0 -0.671292 -1.312031 -0.565014 8 6 0 -0.671220 1.311882 -0.565477 9 1 0 1.857163 2.501977 -0.107333 10 1 0 3.904938 1.241126 0.527042 11 1 0 3.904894 -1.241213 0.527319 12 1 0 1.857046 -2.502130 -0.106701 13 1 0 -0.928141 -1.540721 -1.615632 14 1 0 -0.928023 1.540204 -1.616185 15 16 0 -1.665564 0.000076 0.136675 16 1 0 -0.773721 2.279215 -0.041697 17 1 0 -0.773830 -2.279170 -0.040884 18 8 0 -3.002559 -0.000033 -0.405435 19 8 0 -1.494941 0.000372 1.572058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425792 0.000000 3 C 2.441854 1.389442 0.000000 4 C 2.789535 2.406878 1.404266 0.000000 5 C 2.406875 2.789543 2.432284 1.394647 0.000000 6 C 1.389442 2.441859 2.827982 2.432281 1.404265 7 C 1.495083 2.444674 3.740905 4.266665 3.813794 8 C 2.444675 1.495086 2.563994 3.813809 4.266685 9 H 3.434196 2.158449 1.088093 2.167120 3.416925 10 H 3.878759 3.391977 2.158599 1.089537 2.156171 11 H 3.391976 3.878767 3.417538 2.156172 1.089537 12 H 2.158449 3.434200 3.916053 3.416924 2.167120 13 H 2.176619 3.021677 4.325671 4.891402 4.430446 14 H 3.021641 2.176617 3.162043 4.430452 4.891375 15 S 2.523777 2.523765 3.797520 4.723982 4.724000 16 H 3.352654 2.177368 2.763801 4.106674 4.818945 17 H 2.177364 3.352637 4.530939 4.818892 4.106642 18 O 3.761502 3.761518 5.063095 6.082772 6.082769 19 O 3.041486 3.041435 4.002813 4.744937 4.744993 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.740917 2.623913 0.000000 9 H 3.916053 4.598827 2.831774 0.000000 10 H 3.417535 5.352857 4.705298 2.487079 0.000000 11 H 2.158599 4.705283 5.352880 4.313637 2.482339 12 H 1.088093 2.831763 4.598836 5.004107 4.313636 13 H 3.162013 1.105472 3.050603 5.135786 5.973975 14 H 4.325623 3.050593 1.105471 3.310423 5.295317 15 S 3.797551 1.789572 1.789573 4.327661 5.720410 16 H 4.530982 3.630619 1.104800 2.641113 4.826069 17 H 2.763793 1.104801 3.630617 5.457646 5.882677 18 O 5.063079 2.679852 2.679902 5.474104 7.079795 19 O 4.002926 2.639674 2.639627 4.507214 5.638282 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 5.295298 3.310355 0.000000 14 H 5.973942 5.135720 3.080926 0.000000 15 S 5.720438 4.327707 2.447126 2.447137 0.000000 16 H 5.882740 5.457693 4.134371 1.746126 2.453909 17 H 4.826041 2.641127 1.746124 4.134364 2.453911 18 O 7.079792 5.474074 2.853332 2.853410 1.442719 19 O 5.638372 4.507390 3.585749 3.585718 1.445489 16 17 18 19 16 H 0.000000 17 H 4.558384 0.000000 18 O 3.208581 3.208519 0.000000 19 O 2.884005 2.884076 2.486643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499384 0.7296214 0.6523916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9825228364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906192158525E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233253 0.000002794 0.001381481 2 6 0.000233324 -0.000002737 0.001381045 3 6 0.000628865 -0.000047588 -0.000096097 4 6 0.001178425 0.000010570 -0.001920438 5 6 0.001178299 -0.000010553 -0.001919674 6 6 0.000628838 0.000047677 -0.000094712 7 6 0.000269497 -0.000181857 0.001783122 8 6 0.000269636 0.000182045 0.001783048 9 1 0.000051758 -0.000004031 -0.000006195 10 1 0.000122569 -0.000005074 -0.000291153 11 1 0.000122561 0.000005055 -0.000291029 12 1 0.000051768 0.000004039 -0.000005980 13 1 0.000057621 -0.000113944 0.000172204 14 1 0.000057597 0.000113954 0.000172159 15 16 -0.001573578 -0.000000191 0.000162724 16 1 0.000029118 -0.000035130 0.000229085 17 1 0.000029098 0.000035193 0.000229095 18 8 0.000511742 0.000001560 -0.003084107 19 8 -0.004080390 -0.000001784 0.000415422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080390 RMS 0.000945568 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556342 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03407 # 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 0.691903 -0.712911 -0.411632 2 6 0 0.691940 0.712737 -0.411844 3 6 0 1.853562 1.413773 -0.112104 4 6 0 3.011931 0.697257 0.229594 5 6 0 3.011904 -0.697376 0.229761 6 6 0 1.853498 -1.413926 -0.111737 7 6 0 -0.669778 -1.312993 -0.555275 8 6 0 -0.669706 1.312846 -0.555738 9 1 0 1.860484 2.501846 -0.107814 10 1 0 3.913808 1.241172 0.508617 11 1 0 3.913763 -1.241261 0.508902 12 1 0 1.860367 -2.501998 -0.107168 13 1 0 -0.924581 -1.548271 -1.605072 14 1 0 -0.924464 1.547755 -1.605628 15 16 0 -1.668684 0.000076 0.137002 16 1 0 -0.771812 2.277420 -0.026542 17 1 0 -0.771922 -2.277372 -0.025728 18 8 0 -3.000514 -0.000028 -0.418075 19 8 0 -1.511620 0.000366 1.573887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425647 0.000000 3 C 2.441711 1.389482 0.000000 4 C 2.789672 2.407081 1.404269 0.000000 5 C 2.407079 2.789678 2.432196 1.394633 0.000000 6 C 1.389482 2.441715 2.827699 2.432194 1.404268 7 C 1.494961 2.445083 3.741510 4.267564 3.814452 8 C 2.445084 1.494964 2.563957 3.814465 4.267581 9 H 3.434028 2.158435 1.088104 2.167075 3.416833 10 H 3.878913 3.392186 2.158634 1.089532 2.156192 11 H 3.392185 3.878920 3.417496 2.156193 1.089532 12 H 2.158435 3.434031 3.915780 3.416832 2.167076 13 H 2.176040 3.024746 4.326747 4.889225 4.425669 14 H 3.024711 2.176037 3.156896 4.425674 4.889198 15 S 2.526207 2.526196 3.803527 4.733159 4.733175 16 H 3.351542 2.176985 2.765103 4.108434 4.819918 17 H 2.176981 3.351526 4.530472 4.819870 4.108406 18 O 3.760611 3.760624 5.065028 6.087296 6.087295 19 O 3.050666 3.050619 4.020540 4.770251 4.770303 6 7 8 9 10 6 C 0.000000 7 C 2.563949 0.000000 8 C 3.741520 2.625838 0.000000 9 H 3.915780 4.599505 2.831293 0.000000 10 H 3.417494 5.353960 4.706016 2.487052 0.000000 11 H 2.158634 4.706004 5.353980 4.313600 2.482433 12 H 1.088104 2.831284 4.599513 5.003844 4.313599 13 H 3.156869 1.105601 3.058112 5.138270 5.971490 14 H 4.326700 3.058101 1.105600 3.302979 5.288942 15 S 3.803556 1.789193 1.789193 4.332877 5.730850 16 H 4.530513 3.630570 1.104934 2.643096 4.828586 17 H 2.765098 1.104934 3.630567 5.456851 5.884024 18 O 5.065016 2.678625 2.678667 5.475851 7.085703 19 O 4.020643 2.639496 2.639456 4.522899 5.666540 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 5.288924 3.302916 0.000000 14 H 5.971456 5.138207 3.096026 0.000000 15 S 5.730877 4.332921 2.446608 2.446617 0.000000 16 H 5.884083 5.456896 4.141378 1.746204 2.453044 17 H 4.828561 2.643111 1.746202 4.141370 2.453046 18 O 7.085703 5.475828 2.848775 2.848841 1.442873 19 O 5.666623 4.523060 3.584504 3.584478 1.445444 16 17 18 19 16 H 0.000000 17 H 4.554792 0.000000 18 O 3.210480 3.210429 0.000000 19 O 2.879873 2.879932 2.486909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536046 0.7276015 0.6503878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8729003599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910967246314E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232354 0.000003280 0.001325795 2 6 0.000232427 -0.000003142 0.001325412 3 6 0.000607015 -0.000046699 -0.000109697 4 6 0.001116861 0.000010823 -0.001859187 5 6 0.001116712 -0.000010913 -0.001858445 6 6 0.000606934 0.000046767 -0.000108392 7 6 0.000264419 -0.000175041 0.001747777 8 6 0.000264539 0.000175332 0.001747798 9 1 0.000050122 -0.000003948 -0.000008185 10 1 0.000115114 -0.000004916 -0.000280654 11 1 0.000115103 0.000004884 -0.000280532 12 1 0.000050121 0.000003954 -0.000007985 13 1 0.000054617 -0.000111335 0.000170208 14 1 0.000054595 0.000111365 0.000170177 15 16 -0.001499254 -0.000000159 0.000183627 16 1 0.000029236 -0.000035699 0.000224514 17 1 0.000029214 0.000035760 0.000224504 18 8 0.000554548 0.000001215 -0.002994768 19 8 -0.003994677 -0.000001530 0.000388033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994677 RMS 0.000919114 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628224 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27836 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693098 -0.712834 -0.404281 2 6 0 0.693135 0.712661 -0.404495 3 6 0 1.856895 1.413631 -0.112776 4 6 0 3.018160 0.697253 0.219232 5 6 0 3.018132 -0.697373 0.219403 6 6 0 1.856830 -1.413784 -0.112402 7 6 0 -0.668251 -1.313949 -0.545450 8 6 0 -0.668178 1.313803 -0.545913 9 1 0 1.863790 2.501714 -0.108428 10 1 0 3.922418 1.241218 0.490324 11 1 0 3.922371 -1.241309 0.490617 12 1 0 1.863672 -2.501866 -0.107768 13 1 0 -0.921113 -1.555884 -1.594340 14 1 0 -0.920997 1.555371 -1.594898 15 16 0 -1.671739 0.000076 0.137376 16 1 0 -0.769846 2.275548 -0.011232 17 1 0 -0.769957 -2.275495 -0.010419 18 8 0 -2.998240 -0.000023 -0.430708 19 8 0 -1.528407 0.000360 1.575652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441568 1.389531 0.000000 4 C 2.789808 2.407283 1.404266 0.000000 5 C 2.407282 2.789813 2.432108 1.394625 0.000000 6 C 1.389531 2.441572 2.827414 2.432106 1.404265 7 C 1.494837 2.445483 3.742093 4.268407 3.815047 8 C 2.445484 1.494839 2.563897 3.815058 4.268421 9 H 3.433857 2.158425 1.088114 2.167029 3.416744 10 H 3.879065 3.392394 2.158666 1.089528 2.156216 11 H 3.392393 3.879071 3.417452 2.156216 1.089528 12 H 2.158425 3.433859 3.915506 3.416743 2.167029 13 H 2.175466 3.027842 4.327862 4.887079 4.420900 14 H 3.027809 2.175464 3.151740 4.420904 4.887053 15 S 2.528653 2.528642 3.809459 4.742142 4.742157 16 H 3.350391 2.176599 2.766402 4.110123 4.820811 17 H 2.176595 3.350375 4.529954 4.820767 4.110098 18 O 3.759624 3.759635 5.066738 6.091443 6.091442 19 O 3.060043 3.060001 4.038365 4.795498 4.795546 6 7 8 9 10 6 C 0.000000 7 C 2.563890 0.000000 8 C 3.742102 2.627752 0.000000 9 H 3.915506 4.600163 2.830792 0.000000 10 H 3.417450 5.354993 4.706657 2.487027 0.000000 11 H 2.158666 4.706647 5.355010 4.313564 2.482527 12 H 1.088114 2.830786 4.600170 5.003580 4.313563 13 H 3.151715 1.105732 3.065662 5.140791 5.969037 14 H 4.327817 3.065651 1.105732 3.295481 5.282567 15 S 3.809487 1.788826 1.788826 4.338039 5.741045 16 H 4.529992 3.630454 1.105067 2.645115 4.831018 17 H 2.766398 1.105067 3.630451 5.456002 5.885269 18 O 5.066729 2.677389 2.677424 5.477398 7.091155 19 O 4.038460 2.639384 2.639349 4.538711 5.694660 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 5.282551 3.295422 0.000000 14 H 5.969004 5.140731 3.111256 0.000000 15 S 5.741070 4.338080 2.446077 2.446084 0.000000 16 H 5.885323 5.456044 4.148372 1.746282 2.452197 17 H 4.830996 2.645132 1.746280 4.148364 2.452198 18 O 7.091155 5.477380 2.844152 2.844209 1.443026 19 O 5.694736 4.538859 3.583232 3.583210 1.445401 16 17 18 19 16 H 0.000000 17 H 4.551042 0.000000 18 O 3.212464 3.212422 0.000000 19 O 2.875777 2.875827 2.487145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571218 0.7256166 0.6484273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7646520690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915606859766E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 0.000229955 0.000003554 0.001273884 2 6 0.000230027 -0.000003354 0.001273549 3 6 0.000584317 -0.000045816 -0.000120267 4 6 0.001057716 0.000011027 -0.001800459 5 6 0.001057554 -0.000011201 -0.001799746 6 6 0.000584196 0.000045865 -0.000119046 7 6 0.000258617 -0.000169587 0.001713222 8 6 0.000258721 0.000169960 0.001713315 9 1 0.000048355 -0.000003868 -0.000009730 10 1 0.000108016 -0.000004785 -0.000270744 11 1 0.000108003 0.000004741 -0.000270626 12 1 0.000048346 0.000003873 -0.000009544 13 1 0.000051849 -0.000109077 0.000168358 14 1 0.000051829 0.000109124 0.000168338 15 16 -0.001427849 -0.000000131 0.000198034 16 1 0.000029237 -0.000036336 0.000220196 17 1 0.000029217 0.000036396 0.000220169 18 8 0.000593720 0.000000927 -0.002906406 19 8 -0.003901827 -0.000001312 0.000357503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901827 RMS 0.000892837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717454 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52266 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694311 -0.712755 -0.397005 2 6 0 0.694349 0.712583 -0.397221 3 6 0 1.860196 1.413488 -0.113520 4 6 0 3.024235 0.697250 0.208898 5 6 0 3.024206 -0.697372 0.209073 6 6 0 1.860130 -1.413641 -0.113140 7 6 0 -0.666714 -1.314903 -0.535535 8 6 0 -0.666640 1.314760 -0.535997 9 1 0 1.867069 2.501582 -0.109153 10 1 0 3.930775 1.241263 0.472143 11 1 0 3.930727 -1.241356 0.472444 12 1 0 1.866951 -2.501733 -0.108482 13 1 0 -0.917730 -1.563582 -1.583431 14 1 0 -0.917615 1.563072 -1.583990 15 16 0 -1.674729 0.000075 0.137785 16 1 0 -0.767828 2.273593 0.004248 17 1 0 -0.767940 -2.273536 0.005059 18 8 0 -2.995737 -0.000020 -0.443334 19 8 0 -1.545273 0.000354 1.577337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441426 1.389587 0.000000 4 C 2.789942 2.407485 1.404257 0.000000 5 C 2.407483 2.789946 2.432019 1.394622 0.000000 6 C 1.389587 2.441429 2.827129 2.432018 1.404257 7 C 1.494712 2.445879 3.742658 4.269197 3.815584 8 C 2.445879 1.494713 2.563812 3.815593 4.269210 9 H 3.433683 2.158419 1.088124 2.166980 3.416656 10 H 3.879214 3.392602 2.158695 1.089524 2.156242 11 H 3.392602 3.879219 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915231 3.416655 2.166980 13 H 2.174900 3.030977 4.329025 4.884966 4.416135 14 H 3.030946 2.174898 3.146568 4.416138 4.884940 15 S 2.531103 2.531093 3.815309 4.750934 4.750948 16 H 3.349198 2.176210 2.767698 4.111748 4.821629 17 H 2.176206 3.349183 4.529382 4.821588 4.111726 18 O 3.758537 3.758546 5.068221 6.095216 6.095216 19 O 3.069575 3.069537 4.056250 4.820653 4.820696 6 7 8 9 10 6 C 0.000000 7 C 2.563807 0.000000 8 C 3.742666 2.629663 0.000000 9 H 3.915231 4.600806 2.830270 0.000000 10 H 3.417403 5.355960 4.707226 2.487005 0.000000 11 H 2.158695 4.707217 5.355975 4.313528 2.482619 12 H 1.088124 2.830265 4.600813 5.003315 4.313527 13 H 3.146545 1.105865 3.073275 5.143361 5.966619 14 H 4.328982 3.073264 1.105864 3.287919 5.276186 15 S 3.815335 1.788470 1.788469 4.343138 5.751002 16 H 4.529418 3.630274 1.105199 2.647172 4.833373 17 H 2.767696 1.105199 3.630271 5.455096 5.886417 18 O 5.068214 2.676148 2.676177 5.478738 7.096158 19 O 4.056336 2.639317 2.639288 4.554610 5.722623 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276172 3.287864 0.000000 14 H 5.966587 5.143304 3.126655 0.000000 15 S 5.751025 4.343178 2.445539 2.445545 0.000000 16 H 5.886466 5.455136 4.155371 1.746361 2.451364 17 H 4.833355 2.647190 1.746360 4.155363 2.451365 18 O 7.096159 5.478725 2.839483 2.839532 1.443178 19 O 5.722692 4.554745 3.581922 3.581903 1.445361 16 17 18 19 16 H 0.000000 17 H 4.547128 0.000000 18 O 3.214533 3.214500 0.000000 19 O 2.871697 2.871738 2.487360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605017 0.7236691 0.6465100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6579993116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920113104200E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 0.000226492 0.000003677 0.001225087 2 6 0.000226565 -0.000003427 0.001224794 3 6 0.000561217 -0.000044939 -0.000128355 4 6 0.001000951 0.000011204 -0.001743874 5 6 0.001000782 -0.000011448 -0.001743191 6 6 0.000561072 0.000044973 -0.000127216 7 6 0.000252322 -0.000164922 0.001678900 8 6 0.000252412 0.000165357 0.001679048 9 1 0.000046511 -0.000003792 -0.000010914 10 1 0.000101252 -0.000004674 -0.000261333 11 1 0.000101238 0.000004622 -0.000261219 12 1 0.000046496 0.000003795 -0.000010740 13 1 0.000049288 -0.000106996 0.000166558 14 1 0.000049270 0.000107054 0.000166547 15 16 -0.001359257 -0.000000107 0.000207624 16 1 0.000029135 -0.000037008 0.000215971 17 1 0.000029115 0.000037065 0.000215933 18 8 0.000629397 0.000000691 -0.002818728 19 8 -0.003804258 -0.000001125 0.000325109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804258 RMS 0.000866797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822126 at pt 36 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76696 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695540 -0.712673 -0.389795 2 6 0 0.695578 0.712503 -0.390013 3 6 0 1.863457 1.413346 -0.114329 4 6 0 3.030158 0.697250 0.198588 5 6 0 3.030128 -0.697373 0.198768 6 6 0 1.863390 -1.413498 -0.113941 7 6 0 -0.665169 -1.315859 -0.525530 8 6 0 -0.665095 1.315719 -0.525991 9 1 0 1.870315 2.501449 -0.109974 10 1 0 3.938889 1.241307 0.454059 11 1 0 3.938839 -1.241403 0.454368 12 1 0 1.870195 -2.501601 -0.109290 13 1 0 -0.914425 -1.571375 -1.572341 14 1 0 -0.914311 1.570869 -1.572901 15 16 0 -1.677656 0.000075 0.138224 16 1 0 -0.765762 2.271552 0.019906 17 1 0 -0.765877 -2.271491 0.020714 18 8 0 -2.993009 -0.000017 -0.455948 19 8 0 -1.562200 0.000350 1.578929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441285 1.389649 0.000000 4 C 2.790076 2.407685 1.404243 0.000000 5 C 2.407684 2.790079 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826844 2.431929 1.404243 7 C 1.494586 2.446273 3.743207 4.269941 3.816065 8 C 2.446273 1.494587 2.563703 3.816073 4.269952 9 H 3.433509 2.158416 1.088134 2.166929 3.416570 10 H 3.879361 3.392810 2.158721 1.089521 2.156270 11 H 3.392809 3.879365 3.417355 2.156270 1.089520 12 H 2.158416 3.433510 3.914955 3.416570 2.166929 13 H 2.174343 3.034156 4.330241 4.882887 4.411372 14 H 3.034127 2.174341 3.141376 4.411374 4.882861 15 S 2.533549 2.533540 3.821073 4.759538 4.759551 16 H 3.347964 2.175818 2.768995 4.113315 4.822374 17 H 2.175814 3.347949 4.528758 4.822338 4.113295 18 O 3.757346 3.757354 5.069474 6.098618 6.098618 19 O 3.079231 3.079197 4.074163 4.845695 4.845734 6 7 8 9 10 6 C 0.000000 7 C 2.563699 0.000000 8 C 3.743213 2.631578 0.000000 9 H 3.914955 4.601436 2.829723 0.000000 10 H 3.417354 5.356869 4.707728 2.486984 0.000000 11 H 2.158722 4.707721 5.356882 4.313492 2.482710 12 H 1.088134 2.829719 4.601442 5.003050 4.313492 13 H 3.141355 1.105998 3.080962 5.145988 5.964237 14 H 4.330200 3.080951 1.105997 3.280286 5.269794 15 S 3.821097 1.788122 1.788121 4.348169 5.760727 16 H 4.528792 3.630033 1.105331 2.649269 4.835663 17 H 2.768994 1.105331 3.630030 5.454131 5.887474 18 O 5.069469 2.674906 2.674930 5.479869 7.100719 19 O 4.074241 2.639283 2.639258 4.570564 5.750416 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269781 3.280236 0.000000 14 H 5.964206 5.145935 3.142244 0.000000 15 S 5.760749 4.348205 2.444997 2.445002 0.000000 16 H 5.887519 5.454169 4.162384 1.746441 2.450542 17 H 4.835647 2.649288 1.746440 4.162376 2.450543 18 O 7.100721 5.479859 2.834786 2.834828 1.443328 19 O 5.750479 4.570686 3.580563 3.580548 1.445324 16 17 18 19 16 H 0.000000 17 H 4.543043 0.000000 18 O 3.216690 3.216663 0.000000 19 O 2.867617 2.867651 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637535 0.7217604 0.6446358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5530938131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924488001035E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 0.000222323 0.000003603 0.001178896 2 6 0.000222394 -0.000003318 0.001178639 3 6 0.000537931 -0.000044067 -0.000134436 4 6 0.000946546 0.000011280 -0.001689117 5 6 0.000946375 -0.000011577 -0.001688471 6 6 0.000537772 0.000044087 -0.000133381 7 6 0.000245690 -0.000160682 0.001644503 8 6 0.000245767 0.000161161 0.001644688 9 1 0.000044623 -0.000003718 -0.000011802 10 1 0.000094803 -0.000004580 -0.000252340 11 1 0.000094788 0.000004521 -0.000252231 12 1 0.000044604 0.000003720 -0.000011641 13 1 0.000046908 -0.000104980 0.000164751 14 1 0.000046892 0.000105047 0.000164746 15 16 -0.001293348 -0.000000087 0.000213640 16 1 0.000028940 -0.000037690 0.000211746 17 1 0.000028921 0.000037746 0.000211700 18 8 0.000661736 0.000000498 -0.002731629 19 8 -0.003703667 -0.000000965 0.000291740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703667 RMS 0.000841040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940537 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01126 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696779 -0.712590 -0.382644 2 6 0 0.696817 0.712421 -0.382864 3 6 0 1.866676 1.413203 -0.115193 4 6 0 3.035930 0.697252 0.188298 5 6 0 3.035900 -0.697377 0.188482 6 6 0 1.866608 -1.413355 -0.114799 7 6 0 -0.663619 -1.316818 -0.515434 8 6 0 -0.663544 1.316681 -0.515894 9 1 0 1.873522 2.501317 -0.110876 10 1 0 3.946765 1.241350 0.436058 11 1 0 3.946713 -1.241450 0.436374 12 1 0 1.873400 -2.501468 -0.110181 13 1 0 -0.911192 -1.579268 -1.561069 14 1 0 -0.911080 1.578767 -1.561629 15 16 0 -1.680519 0.000075 0.138686 16 1 0 -0.763655 2.269424 0.035745 17 1 0 -0.763770 -2.269358 0.036549 18 8 0 -2.990059 -0.000015 -0.468547 19 8 0 -1.579171 0.000346 1.580419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425011 0.000000 3 C 2.441144 1.389717 0.000000 4 C 2.790208 2.407885 1.404225 0.000000 5 C 2.407884 2.790211 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826558 2.431840 1.404225 7 C 1.494459 2.446666 3.743742 4.270642 3.816496 8 C 2.446666 1.494460 2.563570 3.816503 4.270651 9 H 3.433333 2.158416 1.088144 2.166876 3.416486 10 H 3.879506 3.393017 2.158745 1.089517 2.156300 11 H 3.393016 3.879509 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914680 3.416486 2.166876 13 H 2.173795 3.037384 4.331512 4.880841 4.406608 14 H 3.037356 2.173793 3.136163 4.406610 4.880817 15 S 2.535985 2.535977 3.826745 4.767957 4.767969 16 H 3.346688 2.175423 2.770295 4.114832 4.823054 17 H 2.175420 3.346674 4.528082 4.823020 4.114815 18 O 3.756050 3.756056 5.070495 6.101653 6.101653 19 O 3.088987 3.088956 4.092081 4.870610 4.870645 6 7 8 9 10 6 C 0.000000 7 C 2.563567 0.000000 8 C 3.743747 2.633499 0.000000 9 H 3.914680 4.602054 2.829153 0.000000 10 H 3.417302 5.357724 4.708168 2.486965 0.000000 11 H 2.158746 4.708161 5.357735 4.313457 2.482799 12 H 1.088144 2.829150 4.602059 5.002785 4.313456 13 H 3.136144 1.106131 3.088728 5.148676 5.961892 14 H 4.331474 3.088717 1.106130 3.272581 5.263389 15 S 3.826768 1.787783 1.787782 4.353125 5.770227 16 H 4.528113 3.629730 1.105463 2.651409 4.837896 17 H 2.770295 1.105463 3.629726 5.453107 5.888448 18 O 5.070491 2.673666 2.673686 5.480785 7.104845 19 O 4.092152 2.639271 2.639249 4.586548 5.778030 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263378 3.272535 0.000000 14 H 5.961862 5.148626 3.158035 0.000000 15 S 5.770247 4.353159 2.444454 2.444458 0.000000 16 H 5.888489 5.453142 4.169414 1.746524 2.449731 17 H 4.837882 2.651428 1.746523 4.169405 2.449732 18 O 7.104847 5.480777 2.830076 2.830112 1.443477 19 O 5.778087 4.586659 3.579151 3.579137 1.445290 16 17 18 19 16 H 0.000000 17 H 4.538782 0.000000 18 O 3.218934 3.218913 0.000000 19 O 2.863529 2.863558 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668850 0.7198915 0.6428043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4500394191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928733525297E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 0.000217593 0.000003483 0.001134899 2 6 0.000217663 -0.000003174 0.001134672 3 6 0.000514811 -0.000043202 -0.000138859 4 6 0.000894339 0.000011383 -0.001635953 5 6 0.000894173 -0.000011721 -0.001635344 6 6 0.000514646 0.000043210 -0.000137888 7 6 0.000238837 -0.000156642 0.001609869 8 6 0.000238905 0.000157152 0.001610078 9 1 0.000042720 -0.000003645 -0.000012455 10 1 0.000088650 -0.000004498 -0.000243707 11 1 0.000088635 0.000004436 -0.000243605 12 1 0.000042700 0.000003646 -0.000012307 13 1 0.000044684 -0.000102965 0.000162904 14 1 0.000044670 0.000103038 0.000162904 15 16 -0.001230004 -0.000000069 0.000216965 16 1 0.000028667 -0.000038368 0.000207468 17 1 0.000028649 0.000038422 0.000207416 18 8 0.000690905 0.000000341 -0.002645101 19 8 -0.003601243 -0.000000828 0.000258044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601243 RMS 0.000815601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072393 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25557 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698026 -0.712505 -0.375546 2 6 0 0.698064 0.712338 -0.375767 3 6 0 1.869849 1.413061 -0.116107 4 6 0 3.041555 0.697255 0.178025 5 6 0 3.041524 -0.697382 0.178212 6 6 0 1.869779 -1.413213 -0.115707 7 6 0 -0.662065 -1.317780 -0.505248 8 6 0 -0.661990 1.317646 -0.505707 9 1 0 1.876683 2.501184 -0.111848 10 1 0 3.954410 1.241391 0.418130 11 1 0 3.954356 -1.241496 0.418454 12 1 0 1.876560 -2.501336 -0.111142 13 1 0 -0.908028 -1.587263 -1.549614 14 1 0 -0.907917 1.586768 -1.550174 15 16 0 -1.683321 0.000075 0.139168 16 1 0 -0.761508 2.267205 0.051765 17 1 0 -0.761624 -2.267134 0.052565 18 8 0 -2.986887 -0.000014 -0.481126 19 8 0 -1.596176 0.000342 1.581798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424843 0.000000 3 C 2.441006 1.389789 0.000000 4 C 2.790339 2.408083 1.404203 0.000000 5 C 2.408082 2.790341 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826273 2.431750 1.404203 7 C 1.494332 2.447059 3.744264 4.271303 3.816881 8 C 2.447059 1.494332 2.563416 3.816886 4.271311 9 H 3.433157 2.158418 1.088154 2.166821 3.416404 10 H 3.879649 3.393223 2.158767 1.089514 2.156331 11 H 3.393222 3.879651 3.417250 2.156332 1.089514 12 H 2.158418 3.433158 3.914405 3.416403 2.166822 13 H 2.173257 3.040661 4.332838 4.878829 4.401844 14 H 3.040635 2.173255 3.130928 4.401845 4.878806 15 S 2.538408 2.538400 3.832325 4.776194 4.776204 16 H 3.345370 2.175027 2.771603 4.116306 4.823672 17 H 2.175024 3.345357 4.527354 4.823641 4.116290 18 O 3.754647 3.754652 5.071282 6.104324 6.104325 19 O 3.098823 3.098796 4.109986 4.895387 4.895419 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744268 2.635427 0.000000 9 H 3.914405 4.602662 2.828559 0.000000 10 H 3.417249 5.358529 4.708550 2.486947 0.000000 11 H 2.158767 4.708544 5.358538 4.313421 2.482887 12 H 1.088154 2.828557 4.602666 5.002520 4.313421 13 H 3.130910 1.106264 3.096575 5.151426 5.959582 14 H 4.332803 3.096565 1.106264 3.264803 5.256970 15 S 3.832345 1.787450 1.787450 4.358003 5.779507 16 H 4.527382 3.629362 1.105594 2.653595 4.840083 17 H 2.771603 1.105595 3.629359 5.452023 5.889344 18 O 5.071279 2.672431 2.672448 5.481485 7.108541 19 O 4.110050 2.639275 2.639256 4.602543 5.805457 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256960 3.264760 0.000000 14 H 5.959554 5.151380 3.174032 0.000000 15 S 5.779525 4.358034 2.443912 2.443916 0.000000 16 H 5.889381 5.452056 4.176458 1.746607 2.448930 17 H 4.840071 2.653614 1.746607 4.176450 2.448931 18 O 7.108543 5.481479 2.825364 2.825395 1.443623 19 O 5.805509 4.602644 3.577678 3.577667 1.445260 16 17 18 19 16 H 0.000000 17 H 4.534339 0.000000 18 O 3.221267 3.221250 0.000000 19 O 2.859430 2.859454 2.487918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699025 0.7180627 0.6410150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3489077109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932851626795E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 0.000212478 0.000003301 0.001092779 2 6 0.000212543 -0.000002976 0.001092580 3 6 0.000491966 -0.000042343 -0.000141948 4 6 0.000844260 0.000011491 -0.001584176 5 6 0.000844103 -0.000011859 -0.001583611 6 6 0.000491801 0.000042342 -0.000141055 7 6 0.000231846 -0.000152675 0.001574937 8 6 0.000231905 0.000153204 0.001575158 9 1 0.000040821 -0.000003575 -0.000012919 10 1 0.000082775 -0.000004428 -0.000235383 11 1 0.000082761 0.000004362 -0.000235287 12 1 0.000040800 0.000003574 -0.000012783 13 1 0.000042598 -0.000100913 0.000160999 14 1 0.000042585 0.000100990 0.000161002 15 16 -0.001169106 -0.000000053 0.000218255 16 1 0.000028326 -0.000039031 0.000203110 17 1 0.000028309 0.000039084 0.000203055 18 8 0.000717063 0.000000216 -0.002559206 19 8 -0.003497835 -0.000000711 0.000224492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497835 RMS 0.000790505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216801 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49987 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699278 -0.712419 -0.368496 2 6 0 0.699317 0.712254 -0.368718 3 6 0 1.872973 1.412919 -0.117065 4 6 0 3.047034 0.697259 0.167765 5 6 0 3.047001 -0.697389 0.167955 6 6 0 1.872903 -1.413071 -0.116660 7 6 0 -0.660508 -1.318746 -0.494974 8 6 0 -0.660432 1.318615 -0.495431 9 1 0 1.879797 2.501052 -0.112881 10 1 0 3.961829 1.241432 0.400267 11 1 0 3.961773 -1.241541 0.400598 12 1 0 1.879671 -2.501204 -0.112165 13 1 0 -0.904928 -1.595361 -1.537977 14 1 0 -0.904818 1.594872 -1.538537 15 16 0 -1.686062 0.000075 0.139666 16 1 0 -0.759325 2.264892 0.067962 17 1 0 -0.759443 -2.264816 0.068758 18 8 0 -2.983496 -0.000013 -0.493681 19 8 0 -1.613204 0.000339 1.583062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440868 1.389866 0.000000 4 C 2.790470 2.408280 1.404177 0.000000 5 C 2.408279 2.790471 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825989 2.431661 1.404177 7 C 1.494204 2.447453 3.744774 4.271927 3.817222 8 C 2.447453 1.494205 2.563240 3.817226 4.271934 9 H 3.432981 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393428 2.158786 1.089510 2.156364 11 H 3.393427 3.879792 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914131 3.416322 2.166766 13 H 2.172729 3.043987 4.334221 4.876850 4.397079 14 H 3.043963 2.172727 3.125671 4.397080 4.876828 15 S 2.540811 2.540804 3.837808 4.784250 4.784260 16 H 3.344009 2.174629 2.772921 4.117742 4.824233 17 H 2.174626 3.343997 4.526575 4.824205 4.117728 18 O 3.753135 3.753140 5.071835 6.106635 6.106635 19 O 3.108725 3.108701 4.127862 4.920018 4.920047 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744778 2.637361 0.000000 9 H 3.914131 4.603260 2.827944 0.000000 10 H 3.417194 5.359288 4.708878 2.486930 0.000000 11 H 2.158786 4.708874 5.359296 4.313385 2.482974 12 H 1.088163 2.827942 4.603264 5.002256 4.313385 13 H 3.125655 1.106396 3.104503 5.154240 5.957308 14 H 4.334188 3.104493 1.106396 3.256953 5.250537 15 S 3.837826 1.787125 1.787124 4.362799 5.788571 16 H 4.526601 3.628928 1.105726 2.655832 4.842230 17 H 2.772922 1.105726 3.628925 5.450879 5.890169 18 O 5.071833 2.671205 2.671219 5.481967 7.111813 19 O 4.127920 2.639289 2.639273 4.618533 5.832694 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250528 3.256914 0.000000 14 H 5.957281 5.154198 3.190232 0.000000 15 S 5.788587 4.362828 2.443372 2.443375 0.000000 16 H 5.890203 5.450909 4.183514 1.746693 2.448138 17 H 4.842220 2.655850 1.746692 4.183506 2.448138 18 O 7.111814 5.481962 2.820662 2.820688 1.443768 19 O 5.832740 4.618624 3.576142 3.576133 1.445234 16 17 18 19 16 H 0.000000 17 H 4.529708 0.000000 18 O 3.223689 3.223676 0.000000 19 O 2.855317 2.855337 2.488084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728112 0.7162743 0.6392677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2497475081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936844243074E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207071 0.000003099 0.001052285 2 6 0.000207131 -0.000002764 0.001052108 3 6 0.000469528 -0.000041492 -0.000143940 4 6 0.000796203 0.000011605 -0.001533641 5 6 0.000796054 -0.000011994 -0.001533120 6 6 0.000469370 0.000041481 -0.000143125 7 6 0.000224777 -0.000148709 0.001539697 8 6 0.000224828 0.000149248 0.001539922 9 1 0.000038940 -0.000003505 -0.000013229 10 1 0.000077163 -0.000004365 -0.000227326 11 1 0.000077151 0.000004298 -0.000227239 12 1 0.000038919 0.000003503 -0.000013106 13 1 0.000040631 -0.000098803 0.000159027 14 1 0.000040619 0.000098882 0.000159032 15 16 -0.001110543 -0.000000042 0.000217997 16 1 0.000027929 -0.000039671 0.000198663 17 1 0.000027914 0.000039722 0.000198606 18 8 0.000740366 0.000000116 -0.002474029 19 8 -0.003394053 -0.000000609 0.000191421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394053 RMS 0.000765771 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004373248 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74417 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700535 -0.712332 -0.361490 2 6 0 0.700574 0.712169 -0.361713 3 6 0 1.876047 1.412777 -0.118064 4 6 0 3.052367 0.697265 0.157517 5 6 0 3.052334 -0.697397 0.157711 6 6 0 1.875975 -1.412929 -0.117654 7 6 0 -0.658948 -1.319714 -0.484612 8 6 0 -0.658873 1.319588 -0.485068 9 1 0 1.882860 2.500921 -0.113967 10 1 0 3.969026 1.241472 0.382462 11 1 0 3.968968 -1.241586 0.382800 12 1 0 1.882732 -2.501072 -0.113241 13 1 0 -0.901889 -1.603559 -1.526158 14 1 0 -0.901780 1.603076 -1.526718 15 16 0 -1.688742 0.000075 0.140177 16 1 0 -0.757110 2.262483 0.084335 17 1 0 -0.757229 -2.262402 0.085126 18 8 0 -2.979888 -0.000013 -0.506209 19 8 0 -1.630249 0.000336 1.584204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790599 2.408475 1.404148 0.000000 5 C 2.408474 2.790600 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825706 2.431571 1.404148 7 C 1.494078 2.447847 3.745273 4.272517 3.817522 8 C 2.447847 1.494078 2.563044 3.817526 4.272522 9 H 3.432805 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393632 2.158803 1.089507 2.156398 11 H 3.393631 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913858 3.416243 2.166709 13 H 2.172211 3.047362 4.335659 4.874904 4.392314 14 H 3.047340 2.172209 3.120392 4.392314 4.874884 15 S 2.543194 2.543188 3.843194 4.792128 4.792137 16 H 3.342605 2.174229 2.774253 4.119148 4.824742 17 H 2.174226 3.342594 4.525746 4.824717 4.119135 18 O 3.751514 3.751518 5.072154 6.108587 6.108587 19 O 3.118681 3.118659 4.145699 4.944495 4.944521 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745276 2.639302 0.000000 9 H 3.913858 4.603848 2.827307 0.000000 10 H 3.417137 5.360004 4.709157 2.486914 0.000000 11 H 2.158803 4.709153 5.360011 4.313350 2.483058 12 H 1.088173 2.827306 4.603852 5.001993 4.313349 13 H 3.120377 1.106528 3.112508 5.157118 5.955069 14 H 4.335629 3.112499 1.106528 3.249032 5.244090 15 S 3.843210 1.786807 1.786806 4.367512 5.797423 16 H 4.525769 3.628425 1.105858 2.658123 4.844348 17 H 2.774255 1.105858 3.628422 5.449675 5.890928 18 O 5.072152 2.669989 2.670001 5.482230 7.114663 19 O 4.145750 2.639310 2.639295 4.634505 5.859734 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244082 3.248997 0.000000 14 H 5.955044 5.157078 3.206634 0.000000 15 S 5.797437 4.367537 2.442836 2.442838 0.000000 16 H 5.890959 5.449702 4.190575 1.746780 2.447355 17 H 4.844339 2.658140 1.746779 4.190568 2.447356 18 O 7.114665 5.482226 2.815979 2.816001 1.443909 19 O 5.859776 4.634586 3.574539 3.574531 1.445211 16 17 18 19 16 H 0.000000 17 H 4.524885 0.000000 18 O 3.226201 3.226190 0.000000 19 O 2.851190 2.851207 2.488243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756156 0.7145264 0.6375617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1525926785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940713306886E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201518 0.000002755 0.001013237 2 6 0.000201573 -0.000002418 0.001013083 3 6 0.000447425 -0.000040647 -0.000145075 4 6 0.000750152 0.000011610 -0.001484203 5 6 0.000750016 -0.000012014 -0.001483725 6 6 0.000447275 0.000040630 -0.000144336 7 6 0.000217668 -0.000144693 0.001504168 8 6 0.000217711 0.000145234 0.001504391 9 1 0.000037088 -0.000003436 -0.000013421 10 1 0.000071803 -0.000004309 -0.000219510 11 1 0.000071791 0.000004241 -0.000219429 12 1 0.000037068 0.000003434 -0.000013309 13 1 0.000038770 -0.000096630 0.000156989 14 1 0.000038761 0.000096710 0.000156996 15 16 -0.001054210 -0.000000028 0.000216543 16 1 0.000027486 -0.000040286 0.000194124 17 1 0.000027472 0.000040335 0.000194067 18 8 0.000760969 0.000000037 -0.002389661 19 8 -0.003290335 -0.000000523 0.000159070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290335 RMS 0.000741411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004542031 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98847 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701794 -0.712244 -0.354525 2 6 0 0.701834 0.712084 -0.354749 3 6 0 1.879069 1.412636 -0.119100 4 6 0 3.057557 0.697272 0.147279 5 6 0 3.057523 -0.697407 0.147476 6 6 0 1.878996 -1.412789 -0.118684 7 6 0 -0.657388 -1.320685 -0.474165 8 6 0 -0.657312 1.320562 -0.474619 9 1 0 1.885869 2.500790 -0.115099 10 1 0 3.976005 1.241511 0.364711 11 1 0 3.975945 -1.241630 0.365055 12 1 0 1.885739 -2.500941 -0.114365 13 1 0 -0.898908 -1.611854 -1.514157 14 1 0 -0.898800 1.611378 -1.514717 15 16 0 -1.691362 0.000075 0.140700 16 1 0 -0.754864 2.259975 0.100880 17 1 0 -0.754984 -2.259890 0.101666 18 8 0 -2.976065 -0.000013 -0.518706 19 8 0 -1.647303 0.000333 1.585219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790729 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825425 2.431481 1.404115 7 C 1.493951 2.448243 3.745761 4.273074 3.817784 8 C 2.448243 1.493952 2.562830 3.817788 4.273078 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880066 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913586 3.416165 2.166651 13 H 2.171703 3.050785 4.337152 4.872992 4.387549 14 H 3.050765 2.171701 3.115093 4.387549 4.872973 15 S 2.545553 2.545548 3.848480 4.799829 4.799837 16 H 3.341157 2.173829 2.775604 4.120528 4.825202 17 H 2.173827 3.341147 4.524867 4.825180 4.120517 18 O 3.749783 3.749787 5.072236 6.110183 6.110183 19 O 3.128679 3.128660 4.163484 4.968813 4.968836 6 7 8 9 10 6 C 0.000000 7 C 2.562829 0.000000 8 C 3.745764 2.641246 0.000000 9 H 3.913586 4.604428 2.826652 0.000000 10 H 3.417079 5.360680 4.709389 2.486900 0.000000 11 H 2.158819 4.709386 5.360686 4.313314 2.483141 12 H 1.088182 2.826651 4.604430 5.001732 4.313314 13 H 3.115080 1.106659 3.120588 5.160057 5.952866 14 H 4.337124 3.120580 1.106659 3.241044 5.237631 15 S 3.848495 1.786495 1.786494 4.372138 5.806065 16 H 4.524889 3.627851 1.105989 2.660472 4.846442 17 H 2.775605 1.105989 3.627848 5.448409 5.891626 18 O 5.072234 2.668786 2.668796 5.482272 7.117097 19 O 4.163530 2.639334 2.639322 4.650448 5.886574 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237624 3.241011 0.000000 14 H 5.952843 5.160021 3.223233 0.000000 15 S 5.806078 4.372161 2.442304 2.442306 0.000000 16 H 5.891654 5.448435 4.197637 1.746868 2.446582 17 H 4.846434 2.660488 1.746868 4.197630 2.446582 18 O 7.117098 5.482269 2.811323 2.811342 1.444049 19 O 5.886612 4.650521 3.572867 3.572860 1.445191 16 17 18 19 16 H 0.000000 17 H 4.519865 0.000000 18 O 3.228802 3.228793 0.000000 19 O 2.847050 2.847064 2.488395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783194 0.7128188 0.6358968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0574670919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944460750541E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195805 0.000002408 0.000975464 2 6 0.000195855 -0.000002072 0.000975330 3 6 0.000425851 -0.000039809 -0.000145478 4 6 0.000705958 0.000011637 -0.001435797 5 6 0.000705832 -0.000012048 -0.001435355 6 6 0.000425712 0.000039786 -0.000144810 7 6 0.000210551 -0.000140617 0.001468396 8 6 0.000210590 0.000141154 0.001468611 9 1 0.000035272 -0.000003368 -0.000013515 10 1 0.000066679 -0.000004258 -0.000211904 11 1 0.000066669 0.000004189 -0.000211830 12 1 0.000035252 0.000003366 -0.000013413 13 1 0.000037003 -0.000094389 0.000154886 14 1 0.000036995 0.000094468 0.000154894 15 16 -0.001000021 -0.000000018 0.000214157 16 1 0.000027004 -0.000040871 0.000189497 17 1 0.000026991 0.000040918 0.000189442 18 8 0.000779013 -0.000000026 -0.002306197 19 8 -0.003187008 -0.000000450 0.000127623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187008 RMS 0.000717436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723550 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23277 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703055 -0.712156 -0.347599 2 6 0 0.703094 0.711998 -0.347824 3 6 0 1.882036 1.412496 -0.120170 4 6 0 3.062605 0.697280 0.137051 5 6 0 3.062570 -0.697418 0.137251 6 6 0 1.881962 -1.412649 -0.119750 7 6 0 -0.655828 -1.321656 -0.463633 8 6 0 -0.655751 1.321537 -0.464086 9 1 0 1.888822 2.500660 -0.116274 10 1 0 3.982768 1.241549 0.347009 11 1 0 3.982707 -1.241673 0.347359 12 1 0 1.888691 -2.500812 -0.115531 13 1 0 -0.895983 -1.620245 -1.501975 14 1 0 -0.895876 1.619776 -1.502535 15 16 0 -1.693922 0.000075 0.141232 16 1 0 -0.752590 2.257366 0.117592 17 1 0 -0.752712 -2.257276 0.118374 18 8 0 -2.972026 -0.000013 -0.531168 19 8 0 -1.664362 0.000331 1.586106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790855 2.408861 1.404080 0.000000 5 C 2.408860 2.790856 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825145 2.431391 1.404080 7 C 1.493826 2.448639 3.746240 4.273601 3.818012 8 C 2.448639 1.493826 2.562600 3.818014 4.273605 9 H 3.432454 2.158443 1.088192 2.166591 3.416088 10 H 3.880202 3.394036 2.158832 1.089501 2.156469 11 H 3.394036 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913316 3.416088 2.166592 13 H 2.171205 3.054255 4.338698 4.871114 4.382786 14 H 3.054237 2.171204 3.109774 4.382786 4.871096 15 S 2.547886 2.547881 3.853666 4.807355 4.807362 16 H 3.339666 2.173429 2.776975 4.121888 4.825617 17 H 2.173426 3.339656 4.523940 4.825597 4.121879 18 O 3.747941 3.747944 5.072082 6.111424 6.111424 19 O 3.138712 3.138695 4.181211 4.992966 4.992987 6 7 8 9 10 6 C 0.000000 7 C 2.562598 0.000000 8 C 3.746242 2.643194 0.000000 9 H 3.913316 4.604998 2.825979 0.000000 10 H 3.417019 5.361318 4.709579 2.486886 0.000000 11 H 2.158832 4.709577 5.361324 4.313278 2.483223 12 H 1.088192 2.825979 4.605000 5.001472 4.313278 13 H 3.109762 1.106790 3.128739 5.163058 5.950700 14 H 4.338672 3.128732 1.106790 3.232990 5.231160 15 S 3.853679 1.786190 1.786189 4.376676 5.814501 16 H 4.523959 3.627201 1.106120 2.662883 4.848519 17 H 2.776977 1.106121 3.627198 5.447083 5.892268 18 O 5.072081 2.667597 2.667606 5.482093 7.119117 19 O 4.181252 2.639360 2.639350 4.666354 5.913211 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231154 3.232961 0.000000 14 H 5.950679 5.163026 3.240021 0.000000 15 S 5.814512 4.376697 2.441777 2.441778 0.000000 16 H 5.892293 5.447106 4.204691 1.746959 2.445819 17 H 4.848513 2.662898 1.746959 4.204685 2.445819 18 O 7.119118 5.482090 2.806701 2.806718 1.444185 19 O 5.913245 4.666419 3.571122 3.571117 1.445176 16 17 18 19 16 H 0.000000 17 H 4.514643 0.000000 18 O 3.231492 3.231485 0.000000 19 O 2.842898 2.842910 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809260 0.7111515 0.6342724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9643887403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948088509074E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190008 0.000002011 0.000938857 2 6 0.000190055 -0.000001681 0.000938737 3 6 0.000404768 -0.000038977 -0.000145298 4 6 0.000663582 0.000011621 -0.001388332 5 6 0.000663467 -0.000012035 -0.001387929 6 6 0.000404642 0.000038949 -0.000144694 7 6 0.000203452 -0.000136484 0.001432414 8 6 0.000203485 0.000137012 0.001432617 9 1 0.000033496 -0.000003301 -0.000013532 10 1 0.000061785 -0.000004211 -0.000204494 11 1 0.000061776 0.000004143 -0.000204425 12 1 0.000033478 0.000003299 -0.000013440 13 1 0.000035324 -0.000092084 0.000152719 14 1 0.000035318 0.000092161 0.000152726 15 16 -0.000947876 -0.000000010 0.000211083 16 1 0.000026490 -0.000041423 0.000184790 17 1 0.000026478 0.000041469 0.000184736 18 8 0.000794590 -0.000000074 -0.002223749 19 8 -0.003084318 -0.000000385 0.000097214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084318 RMS 0.000693853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004917106 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47707 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704315 -0.712068 -0.340710 2 6 0 0.704355 0.711912 -0.340936 3 6 0 1.884948 1.412358 -0.121271 4 6 0 3.067511 0.697289 0.126831 5 6 0 3.067475 -0.697430 0.127034 6 6 0 1.884873 -1.412510 -0.120847 7 6 0 -0.654267 -1.322628 -0.453019 8 6 0 -0.654191 1.322513 -0.453470 9 1 0 1.891719 2.500531 -0.117486 10 1 0 3.989319 1.241586 0.329353 11 1 0 3.989257 -1.241716 0.329709 12 1 0 1.891586 -2.500683 -0.116735 13 1 0 -0.893112 -1.628728 -1.489612 14 1 0 -0.893006 1.628265 -1.490173 15 16 0 -1.696423 0.000074 0.141773 16 1 0 -0.750290 2.254654 0.134467 17 1 0 -0.750412 -2.254559 0.135244 18 8 0 -2.967773 -0.000013 -0.543592 19 8 0 -1.681420 0.000329 1.586859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440334 1.390207 0.000000 4 C 2.790981 2.409051 1.404042 0.000000 5 C 2.409051 2.790982 2.431302 1.394718 0.000000 6 C 1.390208 2.440335 2.824868 2.431302 1.404042 7 C 1.493701 2.449035 3.746708 4.274099 3.818206 8 C 2.449035 1.493701 2.562353 3.818209 4.274102 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394236 2.158843 1.089498 2.156505 11 H 3.394235 3.880336 3.416959 2.156505 1.089498 12 H 2.158453 3.432280 3.913048 3.416013 2.166532 13 H 2.170718 3.057770 4.340297 4.869269 4.378026 14 H 3.057753 2.170716 3.104438 4.378026 4.869253 15 S 2.550192 2.550187 3.858750 4.814706 4.814712 16 H 3.338129 2.173029 2.778371 4.123233 4.825991 17 H 2.173026 3.338120 4.522964 4.825973 4.123225 18 O 3.745986 3.745989 5.071691 6.112311 6.112311 19 O 3.148772 3.148756 4.198871 5.016949 5.016968 6 7 8 9 10 6 C 0.000000 7 C 2.562352 0.000000 8 C 3.746710 2.645142 0.000000 9 H 3.913049 4.605559 2.825291 0.000000 10 H 3.416958 5.361921 4.709729 2.486872 0.000000 11 H 2.158843 4.709727 5.361926 4.313242 2.483302 12 H 1.088201 2.825290 4.605561 5.001213 4.313242 13 H 3.104428 1.106919 3.136957 5.166120 5.948570 14 H 4.340274 3.136950 1.106919 3.224873 5.224682 15 S 3.858762 1.785892 1.785891 4.381125 5.822731 16 H 4.522982 3.626473 1.106251 2.665361 4.850586 17 H 2.778373 1.106251 3.626471 5.445697 5.892857 18 O 5.071689 2.666425 2.666432 5.481692 7.120726 19 O 4.198907 2.639387 2.639377 4.682214 5.939641 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224676 3.224847 0.000000 14 H 5.948550 5.166090 3.256993 0.000000 15 S 5.822741 4.381143 2.441255 2.441256 0.000000 16 H 5.892880 5.445717 4.211733 1.747051 2.445066 17 H 4.850581 2.665375 1.747051 4.211726 2.445067 18 O 7.120727 5.481690 2.802121 2.802136 1.444319 19 O 5.939670 4.682271 3.569304 3.569299 1.445163 16 17 18 19 16 H 0.000000 17 H 4.509213 0.000000 18 O 3.234273 3.234267 0.000000 19 O 2.838737 2.838747 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834381 0.7095243 0.6326884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8733694405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951598520522E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184134 0.000001604 0.000903306 2 6 0.000184175 -0.000001281 0.000903201 3 6 0.000384257 -0.000038154 -0.000144620 4 6 0.000622933 0.000011614 -0.001341774 5 6 0.000622831 -0.000012027 -0.001341407 6 6 0.000384143 0.000038121 -0.000144077 7 6 0.000196380 -0.000132275 0.001396283 8 6 0.000196412 0.000132792 0.001396472 9 1 0.000031763 -0.000003235 -0.000013483 10 1 0.000057110 -0.000004167 -0.000197256 11 1 0.000057102 0.000004100 -0.000197194 12 1 0.000031748 0.000003232 -0.000013400 13 1 0.000033723 -0.000089718 0.000150495 14 1 0.000033717 0.000089792 0.000150501 15 16 -0.000897716 -0.000000003 0.000207431 16 1 0.000025950 -0.000041942 0.000180007 17 1 0.000025940 0.000041988 0.000179957 18 8 0.000807855 -0.000000110 -0.002142371 19 8 -0.002982457 -0.000000331 0.000067928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982457 RMS 0.000670669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005125305 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72137 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705574 -0.711979 -0.333857 2 6 0 0.705614 0.711826 -0.334083 3 6 0 1.887804 1.412220 -0.122403 4 6 0 3.072276 0.697298 0.116620 5 6 0 3.072240 -0.697443 0.116826 6 6 0 1.887727 -1.412373 -0.121975 7 6 0 -0.652708 -1.323600 -0.442323 8 6 0 -0.652631 1.323488 -0.442773 9 1 0 1.894557 2.500403 -0.118733 10 1 0 3.995660 1.241623 0.311743 11 1 0 3.995597 -1.241758 0.312104 12 1 0 1.894422 -2.500555 -0.117975 13 1 0 -0.890294 -1.637300 -1.477069 14 1 0 -0.890188 1.636843 -1.477630 15 16 0 -1.698864 0.000074 0.142322 16 1 0 -0.747965 2.251836 0.151502 17 1 0 -0.748088 -2.251736 0.152275 18 8 0 -2.963307 -0.000014 -0.555975 19 8 0 -1.698474 0.000327 1.587476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440205 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440205 2.824593 2.431213 1.404001 7 C 1.493577 2.449431 3.747166 4.274570 3.818370 8 C 2.449431 1.493577 2.562093 3.818372 4.274573 9 H 3.432107 2.158464 1.088210 2.166471 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394434 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912783 3.415939 2.166471 13 H 2.170241 3.061328 4.341949 4.867459 4.373272 14 H 3.061314 2.170240 3.099086 4.373271 4.867444 15 S 2.552467 2.552463 3.863731 4.821883 4.821889 16 H 3.336547 2.172629 2.779794 4.124566 4.826325 17 H 2.172627 3.336539 4.521940 4.826309 4.124559 18 O 3.743918 3.743920 5.071062 6.112847 6.112847 19 O 3.158852 3.158838 4.216458 5.040758 5.040774 6 7 8 9 10 6 C 0.000000 7 C 2.562092 0.000000 8 C 3.747168 2.647088 0.000000 9 H 3.912783 4.606111 2.824588 0.000000 10 H 3.416897 5.362491 4.709842 2.486860 0.000000 11 H 2.158853 4.709840 5.362494 4.313207 2.483380 12 H 1.088210 2.824587 4.606113 5.000957 4.313207 13 H 3.099077 1.107047 3.145238 5.169241 5.946477 14 H 4.341928 3.145231 1.107047 3.216697 5.218196 15 S 3.863742 1.785600 1.785599 4.385483 5.830759 16 H 4.521956 3.625664 1.106382 2.667909 4.852648 17 H 2.779796 1.106382 3.625662 5.444248 5.893397 18 O 5.071060 2.665270 2.665277 5.481068 7.121926 19 O 4.216490 2.639412 2.639404 4.698021 5.965859 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218191 3.216673 0.000000 14 H 5.946460 5.169214 3.274143 0.000000 15 S 5.830768 4.385499 2.440739 2.440740 0.000000 16 H 5.893417 5.444267 4.218753 1.747145 2.444325 17 H 4.852643 2.667921 1.747145 4.218747 2.444325 18 O 7.121926 5.481066 2.797589 2.797601 1.444450 19 O 5.965885 4.698072 3.567410 3.567406 1.445155 16 17 18 19 16 H 0.000000 17 H 4.503572 0.000000 18 O 3.237143 3.237138 0.000000 19 O 2.834569 2.834577 2.488813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858584 0.7079371 0.6311443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7844198863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954992727052E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 0.000178182 0.000001243 0.000868740 2 6 0.000178219 -0.000000931 0.000868644 3 6 0.000364379 -0.000037339 -0.000143519 4 6 0.000583930 0.000011655 -0.001296074 5 6 0.000583839 -0.000012064 -0.001295749 6 6 0.000364278 0.000037302 -0.000143035 7 6 0.000189367 -0.000128026 0.001360039 8 6 0.000189393 0.000128530 0.001360211 9 1 0.000030079 -0.000003170 -0.000013383 10 1 0.000052647 -0.000004125 -0.000190185 11 1 0.000052641 0.000004059 -0.000190131 12 1 0.000030064 0.000003166 -0.000013310 13 1 0.000032194 -0.000087290 0.000148216 14 1 0.000032189 0.000087363 0.000148221 15 16 -0.000849480 0.000000005 0.000203344 16 1 0.000025389 -0.000042426 0.000175161 17 1 0.000025380 0.000042469 0.000175111 18 8 0.000818882 -0.000000139 -0.002062157 19 8 -0.002881570 -0.000000283 0.000039857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881570 RMS 0.000647886 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005347104 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96567 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706830 -0.711891 -0.327038 2 6 0 0.706871 0.711740 -0.327265 3 6 0 1.890602 1.412083 -0.123563 4 6 0 3.076901 0.697309 0.106418 5 6 0 3.076864 -0.697457 0.106626 6 6 0 1.890525 -1.412237 -0.123131 7 6 0 -0.651149 -1.324569 -0.431547 8 6 0 -0.651073 1.324462 -0.431996 9 1 0 1.897335 2.500276 -0.120012 10 1 0 4.001793 1.241658 0.294176 11 1 0 4.001728 -1.241799 0.294542 12 1 0 1.897198 -2.500428 -0.119247 13 1 0 -0.887527 -1.645957 -1.464345 14 1 0 -0.887422 1.645507 -1.464906 15 16 0 -1.701246 0.000074 0.142877 16 1 0 -0.745617 2.248909 0.168693 17 1 0 -0.745740 -2.248804 0.169460 18 8 0 -2.958629 -0.000015 -0.568314 19 8 0 -1.715518 0.000326 1.587956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440078 1.390393 0.000000 4 C 2.791229 2.409426 1.403959 0.000000 5 C 2.409425 2.791230 2.431124 1.394766 0.000000 6 C 1.390393 2.440078 2.824320 2.431124 1.403959 7 C 1.493455 2.449827 3.747615 4.275016 3.818506 8 C 2.449826 1.493455 2.561819 3.818507 4.275018 9 H 3.431934 2.158476 1.088219 2.166411 3.415867 10 H 3.880598 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912519 3.415867 2.166411 13 H 2.169775 3.064929 4.343651 4.865684 4.368523 14 H 3.064916 2.169774 3.093720 4.368523 4.865671 15 S 2.554711 2.554707 3.868608 4.828888 4.828892 16 H 3.334919 2.172230 2.781248 4.125892 4.826622 17 H 2.172228 3.334912 4.520869 4.826608 4.125886 18 O 3.741735 3.741737 5.070194 6.113031 6.113031 19 O 3.168947 3.168935 4.233965 5.064388 5.064402 6 7 8 9 10 6 C 0.000000 7 C 2.561818 0.000000 8 C 3.747617 2.649031 0.000000 9 H 3.912519 4.606655 2.823872 0.000000 10 H 3.416834 5.363028 4.709920 2.486848 0.000000 11 H 2.158861 4.709918 5.363031 4.313171 2.483456 12 H 1.088219 2.823872 4.606656 5.000704 4.313171 13 H 3.093711 1.107174 3.153577 5.172421 5.944423 14 H 4.343632 3.153571 1.107174 3.208464 5.211707 15 S 3.868617 1.785314 1.785314 4.389750 5.838585 16 H 4.520884 3.624771 1.106511 2.670530 4.854709 17 H 2.781249 1.106512 3.624768 5.442739 5.893891 18 O 5.070193 2.664135 2.664140 5.480221 7.122719 19 O 4.233993 2.639436 2.639429 4.713768 5.991863 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211703 3.208443 0.000000 14 H 5.944407 5.172397 3.291464 0.000000 15 S 5.838593 4.389764 2.440229 2.440230 0.000000 16 H 5.893909 5.442755 4.225747 1.747240 2.443594 17 H 4.854705 2.670542 1.747240 4.225741 2.443595 18 O 7.122719 5.480218 2.793110 2.793120 1.444578 19 O 5.991886 4.713813 3.565439 3.565436 1.445149 16 17 18 19 16 H 0.000000 17 H 4.497714 0.000000 18 O 3.240103 3.240099 0.000000 19 O 2.830396 2.830404 2.488941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881890 0.7063899 0.6296398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6975472042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958273073615E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 0.000172265 0.000000768 0.000835115 2 6 0.000172297 -0.000000467 0.000835034 3 6 0.000344965 -0.000036530 -0.000142096 4 6 0.000546612 0.000011587 -0.001251193 5 6 0.000546532 -0.000011989 -0.001250901 6 6 0.000344876 0.000036490 -0.000141667 7 6 0.000182412 -0.000123726 0.001323726 8 6 0.000182436 0.000124214 0.001323882 9 1 0.000028443 -0.000003105 -0.000013244 10 1 0.000048388 -0.000004086 -0.000183273 11 1 0.000048382 0.000004022 -0.000183224 12 1 0.000028430 0.000003101 -0.000013179 13 1 0.000030731 -0.000084812 0.000145886 14 1 0.000030727 0.000084882 0.000145890 15 16 -0.000803106 0.000000009 0.000198907 16 1 0.000024810 -0.000042874 0.000170255 17 1 0.000024802 0.000042916 0.000170209 18 8 0.000827778 -0.000000159 -0.001983158 19 8 -0.002781779 -0.000000242 0.000013033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781779 RMS 0.000625508 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005584157 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20997 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708084 -0.711802 -0.320253 2 6 0 0.708125 0.711654 -0.320480 3 6 0 1.893341 1.411948 -0.124750 4 6 0 3.081386 0.697320 0.096223 5 6 0 3.081349 -0.697471 0.096434 6 6 0 1.893263 -1.412102 -0.124315 7 6 0 -0.649593 -1.325536 -0.420693 8 6 0 -0.649516 1.325433 -0.421140 9 1 0 1.900052 2.500150 -0.121320 10 1 0 4.007720 1.241692 0.276651 11 1 0 4.007654 -1.241839 0.277022 12 1 0 1.899914 -2.500303 -0.120549 13 1 0 -0.884810 -1.654696 -1.451440 14 1 0 -0.884705 1.654252 -1.452002 15 16 0 -1.703569 0.000074 0.143437 16 1 0 -0.743246 2.245872 0.186034 17 1 0 -0.743370 -2.245762 0.186797 18 8 0 -2.953740 -0.000016 -0.580606 19 8 0 -1.732550 0.000325 1.588294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409610 1.403914 0.000000 5 C 2.409610 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824050 2.431036 1.403914 7 C 1.493333 2.450221 3.748055 4.275437 3.818614 8 C 2.450221 1.493333 2.561533 3.818615 4.275439 9 H 3.431764 2.158489 1.088228 2.166349 3.415796 10 H 3.880726 3.394825 2.158868 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912259 3.415796 2.166349 13 H 2.169319 3.068570 4.345404 4.863945 4.363784 14 H 3.068559 2.169318 3.088341 4.363783 4.863933 15 S 2.556921 2.556918 3.873380 4.835719 4.835723 16 H 3.333245 2.171833 2.782733 4.127213 4.826885 17 H 2.171831 3.333238 4.519751 4.826873 4.127208 18 O 3.739435 3.739437 5.069087 6.112866 6.112865 19 O 3.179051 3.179041 4.251386 5.087834 5.087847 6 7 8 9 10 6 C 0.000000 7 C 2.561533 0.000000 8 C 3.748056 2.650969 0.000000 9 H 3.912259 4.607189 2.823146 0.000000 10 H 3.416771 5.363536 4.709965 2.486837 0.000000 11 H 2.158868 4.709964 5.363538 4.313136 2.483531 12 H 1.088228 2.823145 4.607190 5.000453 4.313136 13 H 3.088334 1.107300 3.161969 5.175657 5.942408 14 H 4.345387 3.161964 1.107300 3.200177 5.205216 15 S 3.873388 1.785036 1.785035 4.393923 5.846211 16 H 4.519764 3.623789 1.106641 2.673228 4.856775 17 H 2.782735 1.106641 3.623787 5.441167 5.894342 18 O 5.069085 2.663019 2.663023 5.479149 7.123107 19 O 4.251411 2.639457 2.639451 4.729451 6.017649 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205213 3.200158 0.000000 14 H 5.942394 5.175636 3.308948 0.000000 15 S 5.846218 4.393935 2.439727 2.439727 0.000000 16 H 5.894358 5.441182 4.232705 1.747337 2.442876 17 H 4.856772 2.673239 1.747337 4.232700 2.442876 18 O 7.123107 5.479146 2.788689 2.788698 1.444703 19 O 6.017669 4.729490 3.563389 3.563386 1.445147 16 17 18 19 16 H 0.000000 17 H 4.491634 0.000000 18 O 3.243152 3.243149 0.000000 19 O 2.826223 2.826229 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904323 0.7048823 0.6281748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6127577624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961441507825E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166321 0.000000318 0.000802377 2 6 0.000166351 -0.000000028 0.000802305 3 6 0.000326173 -0.000035730 -0.000140370 4 6 0.000510854 0.000011546 -0.001207128 5 6 0.000510783 -0.000011941 -0.001206868 6 6 0.000326098 0.000035689 -0.000139993 7 6 0.000175531 -0.000119394 0.001287383 8 6 0.000175552 0.000119865 0.001287523 9 1 0.000026857 -0.000003041 -0.000013071 10 1 0.000044326 -0.000004047 -0.000176511 11 1 0.000044322 0.000003985 -0.000176468 12 1 0.000026846 0.000003037 -0.000013013 13 1 0.000029331 -0.000082285 0.000143508 14 1 0.000029328 0.000082352 0.000143511 15 16 -0.000758542 0.000000014 0.000194196 16 1 0.000024217 -0.000043284 0.000165298 17 1 0.000024210 0.000043325 0.000165256 18 8 0.000834621 -0.000000174 -0.001905435 19 8 -0.002683179 -0.000000207 -0.000012500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683179 RMS 0.000603537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005837111 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45427 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709333 -0.711715 -0.313500 2 6 0 0.709374 0.711568 -0.313729 3 6 0 1.896020 1.411814 -0.125964 4 6 0 3.085732 0.697332 0.086038 5 6 0 3.085694 -0.697487 0.086250 6 6 0 1.895942 -1.411968 -0.125525 7 6 0 -0.648039 -1.326500 -0.409761 8 6 0 -0.647962 1.326400 -0.410207 9 1 0 1.902707 2.500026 -0.122656 10 1 0 4.013442 1.241726 0.259169 11 1 0 4.013375 -1.241878 0.259544 12 1 0 1.902568 -2.500179 -0.121880 13 1 0 -0.882143 -1.663513 -1.438355 14 1 0 -0.882039 1.663076 -1.438918 15 16 0 -1.705833 0.000075 0.144003 16 1 0 -0.740854 2.242721 0.203523 17 1 0 -0.740979 -2.242606 0.204282 18 8 0 -2.948639 -0.000017 -0.592849 19 8 0 -1.749565 0.000323 1.588490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439830 1.390586 0.000000 4 C 2.791472 2.409792 1.403867 0.000000 5 C 2.409792 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439830 2.823783 2.430949 1.403867 7 C 1.493213 2.450615 3.748486 4.275835 3.818697 8 C 2.450615 1.493213 2.561237 3.818698 4.275836 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912001 3.415726 2.166288 13 H 2.168874 3.072251 4.347207 4.862243 4.359055 14 H 3.072240 2.168873 3.082952 4.359055 4.862232 15 S 2.559098 2.559095 3.878046 4.842378 4.842382 16 H 3.331523 2.171437 2.784255 4.128534 4.827116 17 H 2.171436 3.331517 4.518586 4.827105 4.128529 18 O 3.737019 3.737021 5.067739 6.112350 6.112350 19 O 3.189160 3.189151 4.268717 5.111094 5.111105 6 7 8 9 10 6 C 0.000000 7 C 2.561237 0.000000 8 C 3.748487 2.652900 0.000000 9 H 3.912001 4.607714 2.822410 0.000000 10 H 3.416707 5.364015 4.709981 2.486827 0.000000 11 H 2.158873 4.709980 5.364017 4.313100 2.483604 12 H 1.088237 2.822410 4.607716 5.000205 4.313100 13 H 3.082946 1.107424 3.170412 5.178949 5.940434 14 H 4.347192 3.170407 1.107424 3.191839 5.198727 15 S 3.878053 1.784764 1.784763 4.398003 5.853637 16 H 4.518597 3.622716 1.106769 2.676007 4.858850 17 H 2.784256 1.106769 3.622714 5.439533 5.894752 18 O 5.067737 2.661924 2.661927 5.477852 7.123092 19 O 4.268739 2.639474 2.639469 4.745063 6.043213 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198724 3.191823 0.000000 14 H 5.940421 5.178930 3.326590 0.000000 15 S 5.853643 4.398013 2.439231 2.439231 0.000000 16 H 5.894766 5.439547 4.239622 1.747436 2.442169 17 H 4.858847 2.676017 1.747436 4.239618 2.442170 18 O 7.123091 5.477849 2.784332 2.784340 1.444824 19 O 6.043230 4.745097 3.561258 3.561256 1.445149 16 17 18 19 16 H 0.000000 17 H 4.485327 0.000000 18 O 3.246290 3.246288 0.000000 19 O 2.822052 2.822057 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925900 0.7034144 0.6267488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5300567859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964499977576E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160390 -0.000000142 0.000770492 2 6 0.000160416 0.000000419 0.000770429 3 6 0.000307967 -0.000034940 -0.000138393 4 6 0.000476633 0.000011492 -0.001163859 5 6 0.000476573 -0.000011877 -0.001163628 6 6 0.000307903 0.000034896 -0.000138061 7 6 0.000168729 -0.000115036 0.001251048 8 6 0.000168748 0.000115491 0.001251170 9 1 0.000025322 -0.000002978 -0.000012868 10 1 0.000040456 -0.000004010 -0.000169895 11 1 0.000040453 0.000003950 -0.000169857 12 1 0.000025313 0.000002974 -0.000012818 13 1 0.000027991 -0.000079714 0.000141086 14 1 0.000027990 0.000079778 0.000141087 15 16 -0.000715743 0.000000019 0.000189268 16 1 0.000023613 -0.000043656 0.000160297 17 1 0.000023607 0.000043696 0.000160258 18 8 0.000839494 -0.000000185 -0.001829035 19 8 -0.002585855 -0.000000176 -0.000036721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585855 RMS 0.000581973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006107142 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69857 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710577 -0.711627 -0.306780 2 6 0 0.710618 0.711483 -0.307009 3 6 0 1.898639 1.411682 -0.127202 4 6 0 3.089939 0.697345 0.075861 5 6 0 3.089901 -0.697503 0.076075 6 6 0 1.898560 -1.411837 -0.126761 7 6 0 -0.646488 -1.327458 -0.398754 8 6 0 -0.646411 1.327362 -0.399198 9 1 0 1.905300 2.499903 -0.124019 10 1 0 4.018961 1.241758 0.241728 11 1 0 4.018893 -1.241916 0.242106 12 1 0 1.905159 -2.500056 -0.123237 13 1 0 -0.879525 -1.672406 -1.425089 14 1 0 -0.879420 1.671975 -1.425653 15 16 0 -1.708038 0.000075 0.144572 16 1 0 -0.738442 2.239455 0.221154 17 1 0 -0.738568 -2.239335 0.221909 18 8 0 -2.943328 -0.000019 -0.605039 19 8 0 -1.766559 0.000322 1.588541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423110 0.000000 3 C 2.439710 1.390685 0.000000 4 C 2.791591 2.409971 1.403819 0.000000 5 C 2.409971 2.791592 2.430862 1.394848 0.000000 6 C 1.390685 2.439710 2.823519 2.430862 1.403819 7 C 1.493095 2.451007 3.748907 4.276211 3.818757 8 C 2.451007 1.493095 2.560931 3.818758 4.276212 9 H 3.431427 2.158517 1.088245 2.166227 3.415658 10 H 3.880976 3.395208 2.158876 1.089485 2.156693 11 H 3.395208 3.880977 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911746 3.415658 2.166227 13 H 2.168440 3.075969 4.349058 4.860578 4.354339 14 H 3.075959 2.168439 3.077554 4.354339 4.860568 15 S 2.561238 2.561235 3.882605 4.848866 4.848868 16 H 3.329753 2.171043 2.785814 4.129857 4.827316 17 H 2.171042 3.329748 4.517374 4.827306 4.129853 18 O 3.734484 3.734485 5.066150 6.111486 6.111486 19 O 3.199268 3.199260 4.285953 5.134162 5.134172 6 7 8 9 10 6 C 0.000000 7 C 2.560931 0.000000 8 C 3.748908 2.654820 0.000000 9 H 3.911746 4.608231 2.821666 0.000000 10 H 3.416643 5.364466 4.709969 2.486818 0.000000 11 H 2.158876 4.709968 5.364468 4.313065 2.483675 12 H 1.088245 2.821666 4.608232 4.999959 4.313065 13 H 3.077549 1.107547 3.178900 5.182296 5.938500 14 H 4.349045 3.178896 1.107547 3.183454 5.192242 15 S 3.882610 1.784498 1.784498 4.401987 5.860865 16 H 4.517384 3.621548 1.106896 2.678871 4.860937 17 H 2.785815 1.106897 3.621546 5.437837 5.895123 18 O 5.066149 2.660850 2.660854 5.476329 7.122674 19 O 4.285971 2.639488 2.639484 4.760600 6.068551 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192240 3.183440 0.000000 14 H 5.938489 5.182279 3.344381 0.000000 15 S 5.860869 4.401996 2.438742 2.438742 0.000000 16 H 5.895135 5.437849 4.246490 1.747536 2.441476 17 H 4.860934 2.678879 1.747536 4.246486 2.441476 18 O 7.122674 5.476327 2.780044 2.780051 1.444942 19 O 6.068566 4.760630 3.559047 3.559045 1.445154 16 17 18 19 16 H 0.000000 17 H 4.478790 0.000000 18 O 3.249517 3.249515 0.000000 19 O 2.817887 2.817891 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946642 0.7019860 0.6253617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4494487645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967450430019E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154483 -0.000000607 0.000739433 2 6 0.000154505 0.000000872 0.000739376 3 6 0.000290351 -0.000034159 -0.000136195 4 6 0.000443908 0.000011433 -0.001121377 5 6 0.000443856 -0.000011807 -0.001121174 6 6 0.000290297 0.000034115 -0.000135906 7 6 0.000162016 -0.000110666 0.001214751 8 6 0.000162033 0.000111103 0.001214859 9 1 0.000023838 -0.000002916 -0.000012642 10 1 0.000036772 -0.000003974 -0.000163421 11 1 0.000036770 0.000003916 -0.000163387 12 1 0.000023830 0.000002911 -0.000012598 13 1 0.000026709 -0.000077103 0.000138623 14 1 0.000026708 0.000077163 0.000138622 15 16 -0.000674665 0.000000021 0.000184168 16 1 0.000022998 -0.000043987 0.000155259 17 1 0.000022993 0.000044027 0.000155222 18 8 0.000842471 -0.000000192 -0.001753997 19 8 -0.002489873 -0.000000150 -0.000059614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489873 RMS 0.000560817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006395472 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94287 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711815 -0.711540 -0.300092 2 6 0 0.711856 0.711399 -0.300322 3 6 0 1.901196 1.411552 -0.128464 4 6 0 3.094008 0.697358 0.065693 5 6 0 3.093969 -0.697520 0.065909 6 6 0 1.901116 -1.411707 -0.128021 7 6 0 -0.644940 -1.328410 -0.387671 8 6 0 -0.644863 1.328319 -0.388115 9 1 0 1.907828 2.499782 -0.125406 10 1 0 4.024278 1.241790 0.224328 11 1 0 4.024209 -1.241954 0.224710 12 1 0 1.907686 -2.499936 -0.124620 13 1 0 -0.876954 -1.681369 -1.411642 14 1 0 -0.876850 1.680945 -1.412207 15 16 0 -1.710184 0.000075 0.145146 16 1 0 -0.736012 2.236071 0.238924 17 1 0 -0.736138 -2.235945 0.239676 18 8 0 -2.937808 -0.000020 -0.617173 19 8 0 -1.783531 0.000321 1.588445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823259 2.430776 1.403770 7 C 1.492978 2.451397 3.749319 4.276565 3.818796 8 C 2.451397 1.492978 2.560617 3.818796 4.276567 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881099 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911495 3.415592 2.166165 13 H 2.168017 3.079722 4.350957 4.858951 4.349638 14 H 3.079714 2.168017 3.072150 4.349637 4.858943 15 S 2.563340 2.563338 3.887055 4.855181 4.855183 16 H 3.327935 2.170652 2.787413 4.131186 4.827488 17 H 2.170651 3.327930 4.516115 4.827479 4.131182 18 O 3.731829 3.731830 5.064319 6.110274 6.110273 19 O 3.209372 3.209365 4.303087 5.157036 5.157044 6 7 8 9 10 6 C 0.000000 7 C 2.560617 0.000000 8 C 3.749320 2.656729 0.000000 9 H 3.911495 4.608738 2.820917 0.000000 10 H 3.416579 5.364892 4.709931 2.486809 0.000000 11 H 2.158879 4.709930 5.364894 4.313031 2.483744 12 H 1.088254 2.820917 4.608738 4.999717 4.313031 13 H 3.072146 1.107668 3.187428 5.185696 5.936610 14 H 4.350945 3.187424 1.107668 3.175025 5.185765 15 S 3.887060 1.784240 1.784239 4.405876 5.867894 16 H 4.516124 3.620282 1.107023 2.681822 4.863040 17 H 2.787414 1.107023 3.620280 5.436078 5.895459 18 O 5.064318 2.659800 2.659802 5.474580 7.121857 19 O 4.303103 2.639498 2.639494 4.776056 6.093660 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185763 3.175012 0.000000 14 H 5.936600 5.185681 3.362314 0.000000 15 S 5.867898 4.405884 2.438261 2.438261 0.000000 16 H 5.895469 5.436089 4.253301 1.747637 2.440796 17 H 4.863038 2.681829 1.747637 4.253298 2.440796 18 O 7.121857 5.474578 2.775830 2.775836 1.445057 19 O 6.093674 4.776082 3.556752 3.556751 1.445161 16 17 18 19 16 H 0.000000 17 H 4.472016 0.000000 18 O 3.252831 3.252830 0.000000 19 O 2.813730 2.813734 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966565 0.7005968 0.6240133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3709375186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970294809293E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148614 -0.000001080 0.000709177 2 6 0.000148633 0.000001331 0.000709128 3 6 0.000273321 -0.000033390 -0.000133804 4 6 0.000412640 0.000011362 -0.001079676 5 6 0.000412596 -0.000011724 -0.001079502 6 6 0.000273275 0.000033344 -0.000133550 7 6 0.000155398 -0.000106291 0.001178524 8 6 0.000155413 0.000106712 0.001178615 9 1 0.000022406 -0.000002854 -0.000012397 10 1 0.000033268 -0.000003939 -0.000157086 11 1 0.000033267 0.000003884 -0.000157057 12 1 0.000022399 0.000002850 -0.000012358 13 1 0.000025482 -0.000074456 0.000136119 14 1 0.000025481 0.000074514 0.000136117 15 16 -0.000635269 0.000000025 0.000178936 16 1 0.000022376 -0.000044278 0.000150189 17 1 0.000022371 0.000044316 0.000150155 18 8 0.000843623 -0.000000197 -0.001680355 19 8 -0.002395293 -0.000000128 -0.000081175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395293 RMS 0.000540069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006703287 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18717 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713046 -0.711454 -0.293435 2 6 0 0.713087 0.711315 -0.293665 3 6 0 1.903691 1.411424 -0.129750 4 6 0 3.097938 0.697372 0.055535 5 6 0 3.097899 -0.697537 0.055753 6 6 0 1.903610 -1.411579 -0.129304 7 6 0 -0.643396 -1.329356 -0.376515 8 6 0 -0.643318 1.329268 -0.376958 9 1 0 1.910292 2.499662 -0.126816 10 1 0 4.029395 1.241821 0.206970 11 1 0 4.029325 -1.241990 0.207355 12 1 0 1.910149 -2.499817 -0.126026 13 1 0 -0.874431 -1.690400 -1.398015 14 1 0 -0.874327 1.689982 -1.398580 15 16 0 -1.712271 0.000075 0.145723 16 1 0 -0.733563 2.232566 0.256829 17 1 0 -0.733689 -2.232435 0.257577 18 8 0 -2.932078 -0.000021 -0.629251 19 8 0 -1.800475 0.000321 1.588201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410322 1.403719 0.000000 5 C 2.410322 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823003 2.430691 1.403719 7 C 1.492863 2.451784 3.749722 4.276900 3.818814 8 C 2.451784 1.492863 2.560296 3.818814 4.276901 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395581 2.158880 1.089480 2.156770 11 H 3.395581 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911248 3.415527 2.166104 13 H 2.167606 3.083510 4.352903 4.857364 4.344954 14 H 3.083503 2.167605 3.066742 4.344953 4.857356 15 S 2.565403 2.565402 3.891397 4.861324 4.861326 16 H 3.326067 2.170264 2.789054 4.132522 4.827632 17 H 2.170263 3.326063 4.514810 4.827625 4.132519 18 O 3.729053 3.729054 5.062246 6.108714 6.108713 19 O 3.219466 3.219461 4.320117 5.179710 5.179717 6 7 8 9 10 6 C 0.000000 7 C 2.560296 0.000000 8 C 3.749723 2.658624 0.000000 9 H 3.911248 4.609235 2.820162 0.000000 10 H 3.416514 5.365293 4.709869 2.486800 0.000000 11 H 2.158880 4.709868 5.365295 4.312996 2.483811 12 H 1.088262 2.820162 4.609236 4.999479 4.312996 13 H 3.066738 1.107787 3.195992 5.189147 5.934762 14 H 4.352893 3.195989 1.107787 3.166555 5.179298 15 S 3.891401 1.783988 1.783987 4.409668 5.874726 16 H 4.514817 3.618915 1.107148 2.684863 4.865164 17 H 2.789056 1.107149 3.618913 5.434256 5.895760 18 O 5.062245 2.658772 2.658775 5.472604 7.120641 19 O 4.320131 2.639504 2.639501 4.791428 6.118537 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179296 3.166543 0.000000 14 H 5.934753 5.189134 3.380382 0.000000 15 S 5.874730 4.409675 2.437787 2.437788 0.000000 16 H 5.895769 5.434265 4.260049 1.747739 2.440130 17 H 4.865163 2.684870 1.747739 4.260046 2.440130 18 O 7.120641 5.472602 2.771694 2.771699 1.445168 19 O 6.118548 4.791450 3.554374 3.554373 1.445172 16 17 18 19 16 H 0.000000 17 H 4.465001 0.000000 18 O 3.256233 3.256232 0.000000 19 O 2.809586 2.809589 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985689 0.6992470 0.6227033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2945267742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973035053990E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142803 -0.000001575 0.000679706 2 6 0.000142821 0.000001814 0.000679664 3 6 0.000256849 -0.000032627 -0.000131243 4 6 0.000382806 0.000011256 -0.001038756 5 6 0.000382770 -0.000011606 -0.001038602 6 6 0.000256812 0.000032580 -0.000131024 7 6 0.000148882 -0.000101925 0.001142395 8 6 0.000148896 0.000102328 0.001142472 9 1 0.000021023 -0.000002794 -0.000012133 10 1 0.000029945 -0.000003904 -0.000150886 11 1 0.000029944 0.000003850 -0.000150861 12 1 0.000021017 0.000002790 -0.000012099 13 1 0.000024309 -0.000071779 0.000133578 14 1 0.000024309 0.000071834 0.000133575 15 16 -0.000597548 0.000000026 0.000173586 16 1 0.000021747 -0.000044526 0.000145091 17 1 0.000021743 0.000044563 0.000145060 18 8 0.000843033 -0.000000199 -0.001608126 19 8 -0.002302163 -0.000000107 -0.000101396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302163 RMS 0.000519727 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007031844 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43148 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714269 -0.711369 -0.286810 2 6 0 0.714310 0.711232 -0.287040 3 6 0 1.906122 1.411298 -0.131059 4 6 0 3.101731 0.697386 0.045387 5 6 0 3.101691 -0.697555 0.045606 6 6 0 1.906041 -1.411453 -0.130611 7 6 0 -0.641856 -1.330293 -0.365287 8 6 0 -0.641778 1.330209 -0.365730 9 1 0 1.912690 2.499545 -0.128250 10 1 0 4.034312 1.241850 0.189654 11 1 0 4.034242 -1.242026 0.190042 12 1 0 1.912547 -2.499700 -0.127456 13 1 0 -0.871955 -1.699495 -1.384206 14 1 0 -0.871851 1.699082 -1.384773 15 16 0 -1.714299 0.000075 0.146303 16 1 0 -0.731097 2.228939 0.274864 17 1 0 -0.731224 -2.228803 0.275608 18 8 0 -2.926139 -0.000023 -0.641267 19 8 0 -1.817388 0.000320 1.587807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390984 0.000000 4 C 2.791938 2.410493 1.403668 0.000000 5 C 2.410493 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439361 2.822751 2.430608 1.403668 7 C 1.492749 2.452169 3.750116 4.277216 3.818813 8 C 2.452169 1.492749 2.559969 3.818814 4.277217 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430935 3.911004 3.415464 2.166043 13 H 2.167205 3.087331 4.354896 4.855816 4.340289 14 H 3.087325 2.167204 3.061332 4.340289 4.855810 15 S 2.567427 2.567425 3.895629 4.867296 4.867298 16 H 3.324149 2.169879 2.790741 4.133870 4.827752 17 H 2.169878 3.324146 4.513458 4.827745 4.133867 18 O 3.726154 3.726155 5.059929 6.106807 6.106806 19 O 3.229548 3.229543 4.337037 5.202181 5.202187 6 7 8 9 10 6 C 0.000000 7 C 2.559968 0.000000 8 C 3.750117 2.660502 0.000000 9 H 3.911004 4.609723 2.819405 0.000000 10 H 3.416450 5.365671 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365672 4.312962 2.483877 12 H 1.088271 2.819405 4.609724 4.999244 4.312962 13 H 3.061328 1.107904 3.204588 5.192649 5.932959 14 H 4.354887 3.204585 1.107904 3.158047 5.172844 15 S 3.895633 1.783742 1.783742 4.413363 5.881362 16 H 4.513465 3.617443 1.107273 2.687998 4.867312 17 H 2.790742 1.107273 3.617441 5.432371 5.896029 18 O 5.059928 2.657769 2.657771 5.470401 7.119028 19 O 4.337049 2.639505 2.639502 4.806710 6.143177 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172843 3.158037 0.000000 14 H 5.932951 5.192638 3.398577 0.000000 15 S 5.881365 4.413369 2.437322 2.437322 0.000000 16 H 5.896037 5.432379 4.266725 1.747843 2.439478 17 H 4.867311 2.688004 1.747843 4.266723 2.439478 18 O 7.119027 5.470399 2.767641 2.767645 1.445276 19 O 6.143187 4.806729 3.551912 3.551911 1.445186 16 17 18 19 16 H 0.000000 17 H 4.457742 0.000000 18 O 3.259721 3.259720 0.000000 19 O 2.805458 2.805461 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004030 0.6979362 0.6214316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2202188963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975673095051E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137040 -0.000002053 0.000651008 2 6 0.000137054 0.000002280 0.000650971 3 6 0.000240992 -0.000031881 -0.000128523 4 6 0.000354341 0.000011169 -0.000998612 5 6 0.000354310 -0.000011508 -0.000998478 6 6 0.000240962 0.000031835 -0.000128335 7 6 0.000142468 -0.000097572 0.001106385 8 6 0.000142480 0.000097958 0.001106450 9 1 0.000019693 -0.000002735 -0.000011855 10 1 0.000026785 -0.000003870 -0.000144824 11 1 0.000026784 0.000003819 -0.000144802 12 1 0.000019689 0.000002730 -0.000011827 13 1 0.000023186 -0.000069073 0.000131001 14 1 0.000023187 0.000069126 0.000130996 15 16 -0.000561393 0.000000028 0.000168169 16 1 0.000021113 -0.000044730 0.000139975 17 1 0.000021110 0.000044766 0.000139946 18 8 0.000840729 -0.000000200 -0.001537355 19 8 -0.002210531 -0.000000090 -0.000120291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210531 RMS 0.000499790 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007383405 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67578 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715483 -0.711284 -0.280215 2 6 0 0.715525 0.711149 -0.280445 3 6 0 1.908489 1.411173 -0.132390 4 6 0 3.105385 0.697401 0.035250 5 6 0 3.105345 -0.697573 0.035470 6 6 0 1.908408 -1.411329 -0.131940 7 6 0 -0.640320 -1.331221 -0.353989 8 6 0 -0.640242 1.331141 -0.354430 9 1 0 1.915022 2.499429 -0.129705 10 1 0 4.039032 1.241879 0.172379 11 1 0 4.038961 -1.242061 0.172770 12 1 0 1.914878 -2.499585 -0.128908 13 1 0 -0.869525 -1.708649 -1.370217 14 1 0 -0.869421 1.708242 -1.370786 15 16 0 -1.716268 0.000075 0.146885 16 1 0 -0.728615 2.225188 0.293024 17 1 0 -0.728742 -2.225046 0.293764 18 8 0 -2.919992 -0.000025 -0.653222 19 8 0 -1.834268 0.000319 1.587263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422433 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452550 3.750501 4.277514 3.818795 8 C 2.452550 1.492638 2.559636 3.818796 4.277514 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881451 3.395943 2.158879 1.089476 2.156847 11 H 3.395943 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910765 3.415402 2.165982 13 H 2.166816 3.091182 4.356933 4.854310 4.335646 14 H 3.091177 2.166815 3.055922 4.335645 4.854304 15 S 2.569408 2.569407 3.899750 4.873096 4.873097 16 H 3.322181 2.169497 2.792474 4.135231 4.827847 17 H 2.169496 3.322178 4.512060 4.827842 4.135229 18 O 3.723131 3.723132 5.057369 6.104553 6.104553 19 O 3.239612 3.239607 4.353842 5.224447 5.224452 6 7 8 9 10 6 C 0.000000 7 C 2.559636 0.000000 8 C 3.750502 2.662362 0.000000 9 H 3.910765 4.610201 2.818647 0.000000 10 H 3.416385 5.366027 4.709682 2.486786 0.000000 11 H 2.158879 4.709681 5.366028 4.312929 2.483940 12 H 1.088279 2.818647 4.610202 4.999014 4.312929 13 H 3.055918 1.108019 3.213210 5.196199 5.931201 14 H 4.356925 3.213207 1.108019 3.149505 5.166407 15 S 3.899753 1.783504 1.783504 4.416960 5.887801 16 H 4.512066 3.615863 1.107396 2.691230 4.869487 17 H 2.792475 1.107396 3.615862 5.430421 5.896268 18 O 5.057367 2.656790 2.656791 5.467970 7.117019 19 O 4.353852 2.639502 2.639499 4.821898 6.167578 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166406 3.149496 0.000000 14 H 5.931195 5.196190 3.416891 0.000000 15 S 5.887804 4.416965 2.436864 2.436865 0.000000 16 H 5.896275 5.430428 4.273323 1.747947 2.438840 17 H 4.869486 2.691236 1.747947 4.273321 2.438840 18 O 7.117019 5.467968 2.763674 2.763678 1.445380 19 O 6.167586 4.821914 3.549365 3.549364 1.445203 16 17 18 19 16 H 0.000000 17 H 4.450233 0.000000 18 O 3.263294 3.263293 0.000000 19 O 2.801350 2.801353 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021606 0.6966644 0.6201979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1480167604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978210853320E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131344 -0.000002526 0.000623065 2 6 0.000131355 0.000002742 0.000623034 3 6 0.000225719 -0.000031149 -0.000125661 4 6 0.000327221 0.000011080 -0.000959243 5 6 0.000327195 -0.000011405 -0.000959125 6 6 0.000225695 0.000031103 -0.000125502 7 6 0.000136164 -0.000093242 0.001070522 8 6 0.000136175 0.000093613 0.001070575 9 1 0.000018415 -0.000002676 -0.000011565 10 1 0.000023789 -0.000003837 -0.000138895 11 1 0.000023789 0.000003788 -0.000138877 12 1 0.000018411 0.000002672 -0.000011541 13 1 0.000022113 -0.000066344 0.000128388 14 1 0.000022114 0.000066394 0.000128382 15 16 -0.000526805 0.000000029 0.000162697 16 1 0.000020474 -0.000044889 0.000134843 17 1 0.000020472 0.000044924 0.000134816 18 8 0.000836792 -0.000000199 -0.001468051 19 8 -0.002120431 -0.000000076 -0.000137862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120431 RMS 0.000480254 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007759209 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92008 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716688 -0.711201 -0.273650 2 6 0 0.716730 0.711068 -0.273881 3 6 0 1.910791 1.411051 -0.133742 4 6 0 3.108902 0.697416 0.025123 5 6 0 3.108862 -0.697591 0.025345 6 6 0 1.910709 -1.411208 -0.133290 7 6 0 -0.638789 -1.332139 -0.342621 8 6 0 -0.638711 1.332063 -0.343062 9 1 0 1.917287 2.499315 -0.131180 10 1 0 4.043555 1.241907 0.155147 11 1 0 4.043484 -1.242095 0.155540 12 1 0 1.917143 -2.499472 -0.130380 13 1 0 -0.867140 -1.717858 -1.356047 14 1 0 -0.867036 1.717458 -1.356618 15 16 0 -1.718178 0.000075 0.147469 16 1 0 -0.726117 2.221309 0.311304 17 1 0 -0.726245 -2.221162 0.312042 18 8 0 -2.913639 -0.000026 -0.665111 19 8 0 -1.851111 0.000319 1.586566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391186 0.000000 4 C 2.792160 2.410826 1.403561 0.000000 5 C 2.410826 2.792160 2.430444 1.395007 0.000000 6 C 1.391186 2.439141 2.822259 2.430444 1.403561 7 C 1.492528 2.452927 3.750877 4.277794 3.818762 8 C 2.452927 1.492528 2.559299 3.818762 4.277794 9 H 3.430619 2.158594 1.088287 2.165922 3.415342 10 H 3.881564 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881564 3.416321 2.156885 1.089474 12 H 2.158595 3.430619 3.910529 3.415342 2.165922 13 H 2.166438 3.095062 4.359014 4.852844 4.331026 14 H 3.095058 2.166438 3.050513 4.331025 4.852839 15 S 2.571347 2.571346 3.903760 4.878725 4.878726 16 H 3.320162 2.169119 2.794256 4.136608 4.827921 17 H 2.169118 3.320159 4.510616 4.827916 4.136606 18 O 3.719984 3.719985 5.054563 6.101954 6.101954 19 O 3.249654 3.249651 4.370530 5.246502 5.246506 6 7 8 9 10 6 C 0.000000 7 C 2.559299 0.000000 8 C 3.750878 2.664202 0.000000 9 H 3.910529 4.610670 2.817889 0.000000 10 H 3.416321 5.366361 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366362 4.312896 2.484002 12 H 1.088287 2.817889 4.610670 4.998787 4.312896 13 H 3.050511 1.108132 3.221853 5.199797 5.929490 14 H 4.359008 3.221851 1.108132 3.140932 5.159989 15 S 3.903763 1.783273 1.783272 4.420458 5.894045 16 H 4.510621 3.614172 1.107517 2.694562 4.871693 17 H 2.794257 1.107517 3.614171 5.428408 5.896479 18 O 5.054562 2.655836 2.655837 5.465312 7.114616 19 O 4.370538 2.639494 2.639492 4.836989 6.191736 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159988 3.140925 0.000000 14 H 5.929484 5.199789 3.435316 0.000000 15 S 5.894047 4.420462 2.436416 2.436416 0.000000 16 H 5.896484 5.428414 4.279835 1.748053 2.438218 17 H 4.871692 2.694567 1.748053 4.279833 2.438218 18 O 7.114616 5.465310 2.759800 2.759803 1.445480 19 O 6.191743 4.837002 3.546731 3.546730 1.445223 16 17 18 19 16 H 0.000000 17 H 4.442472 0.000000 18 O 3.266951 3.266950 0.000000 19 O 2.797267 2.797269 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038434 0.6954314 0.6190021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0779226294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980650236308E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125726 -0.000003005 0.000595865 2 6 0.000125736 0.000003209 0.000595838 3 6 0.000211018 -0.000030431 -0.000122672 4 6 0.000301416 0.000010978 -0.000920645 5 6 0.000301394 -0.000011291 -0.000920544 6 6 0.000211000 0.000030385 -0.000122538 7 6 0.000129972 -0.000088946 0.001034824 8 6 0.000129982 0.000089301 0.001034868 9 1 0.000017187 -0.000002619 -0.000011264 10 1 0.000020952 -0.000003804 -0.000133098 11 1 0.000020952 0.000003758 -0.000133083 12 1 0.000017184 0.000002615 -0.000011243 13 1 0.000021088 -0.000063595 0.000125742 14 1 0.000021089 0.000063643 0.000125735 15 16 -0.000493745 0.000000030 0.000157185 16 1 0.000019833 -0.000045001 0.000129701 17 1 0.000019831 0.000045036 0.000129676 18 8 0.000831282 -0.000000197 -0.001400228 19 8 -0.002031896 -0.000000064 -0.000154121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031896 RMS 0.000461118 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008161362 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16438 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717883 -0.711118 -0.267115 2 6 0 0.717924 0.710988 -0.267346 3 6 0 1.913027 1.410932 -0.135115 4 6 0 3.112282 0.697431 0.015008 5 6 0 3.112242 -0.697610 0.015231 6 6 0 1.912945 -1.411089 -0.134662 7 6 0 -0.637264 -1.333045 -0.331185 8 6 0 -0.637185 1.332973 -0.331626 9 1 0 1.919485 2.499204 -0.132676 10 1 0 4.047883 1.241934 0.137957 11 1 0 4.047811 -1.242128 0.138352 12 1 0 1.919340 -2.499361 -0.131873 13 1 0 -0.864800 -1.727119 -1.341697 14 1 0 -0.864696 1.726724 -1.342270 15 16 0 -1.720028 0.000075 0.148055 16 1 0 -0.723606 2.217303 0.329701 17 1 0 -0.723734 -2.217150 0.330435 18 8 0 -2.907078 -0.000028 -0.676932 19 8 0 -1.867914 0.000319 1.585715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439034 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439034 2.822020 2.430364 1.403508 7 C 1.492420 2.453300 3.751244 4.278058 3.818714 8 C 2.453300 1.492420 2.558960 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089472 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.166073 3.098970 4.361138 4.851421 4.326432 14 H 3.098966 2.166072 3.045110 4.326431 4.851416 15 S 2.573241 2.573241 3.907658 4.884182 4.884183 16 H 3.318091 2.168745 2.796090 4.138004 4.827974 17 H 2.168745 3.318088 4.509126 4.827970 4.138003 18 O 3.716711 3.716712 5.051513 6.099011 6.099010 19 O 3.259672 3.259669 4.387094 5.268343 5.268346 6 7 8 9 10 6 C 0.000000 7 C 2.558960 0.000000 8 C 3.751244 2.666018 0.000000 9 H 3.910299 4.611128 2.817133 0.000000 10 H 3.416257 5.366676 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366676 4.312864 2.484062 12 H 1.088294 2.817133 4.611128 4.998565 4.312864 13 H 3.045108 1.108243 3.230513 5.203440 5.927825 14 H 4.361133 3.230511 1.108243 3.132333 5.153593 15 S 3.907660 1.783048 1.783048 4.423857 5.900094 16 H 4.509130 3.612367 1.107637 2.697997 4.873932 17 H 2.796091 1.107637 3.612366 5.426331 5.896663 18 O 5.051512 2.654907 2.654909 5.462425 7.111821 19 O 4.387101 2.639482 2.639480 4.851977 6.215646 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153592 3.132326 0.000000 14 H 5.927820 5.203432 3.453843 0.000000 15 S 5.900096 4.423860 2.435976 2.435976 0.000000 16 H 5.896668 5.426336 4.286253 1.748158 2.437612 17 H 4.873931 2.698001 1.748158 4.286252 2.437612 18 O 7.111820 5.462423 2.756022 2.756024 1.445577 19 O 6.215652 4.851988 3.544012 3.544011 1.445246 16 17 18 19 16 H 0.000000 17 H 4.434452 0.000000 18 O 3.270690 3.270690 0.000000 19 O 2.793211 2.793213 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054530 0.6942372 0.6178441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0099384108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982993136004E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120192 -0.000003478 0.000569396 2 6 0.000120201 0.000003671 0.000569373 3 6 0.000196894 -0.000029728 -0.000119567 4 6 0.000276885 0.000010875 -0.000882815 5 6 0.000276867 -0.000011176 -0.000882731 6 6 0.000196881 0.000029683 -0.000119455 7 6 0.000123896 -0.000084691 0.000999313 8 6 0.000123905 0.000085031 0.000999348 9 1 0.000016009 -0.000002563 -0.000010953 10 1 0.000018269 -0.000003772 -0.000127433 11 1 0.000018269 0.000003728 -0.000127419 12 1 0.000016007 0.000002559 -0.000010936 13 1 0.000020109 -0.000060830 0.000123064 14 1 0.000020111 0.000060875 0.000123056 15 16 -0.000462176 0.000000029 0.000151649 16 1 0.000019188 -0.000045065 0.000124555 17 1 0.000019187 0.000045099 0.000124531 18 8 0.000824258 -0.000000194 -0.001333895 19 8 -0.001944950 -0.000000054 -0.000169080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944950 RMS 0.000442376 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008589137 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40868 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719066 -0.711037 -0.260609 2 6 0 0.719107 0.710909 -0.260841 3 6 0 1.915196 1.410814 -0.136508 4 6 0 3.115525 0.697447 0.004905 5 6 0 3.115485 -0.697629 0.005129 6 6 0 1.915114 -1.410972 -0.136053 7 6 0 -0.635744 -1.333938 -0.319683 8 6 0 -0.635665 1.333870 -0.320124 9 1 0 1.921614 2.499095 -0.134190 10 1 0 4.052016 1.241960 0.120809 11 1 0 4.051944 -1.242159 0.121206 12 1 0 1.921469 -2.499252 -0.133385 13 1 0 -0.862505 -1.736427 -1.327168 14 1 0 -0.862401 1.736038 -1.327742 15 16 0 -1.721820 0.000075 0.148642 16 1 0 -0.721081 2.213165 0.348208 17 1 0 -0.721209 -2.213007 0.348940 18 8 0 -2.900312 -0.000030 -0.688684 19 8 0 -1.884673 0.000318 1.584709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821786 2.430285 1.403453 7 C 1.492315 2.453667 3.751602 4.278306 3.818653 8 C 2.453667 1.492315 2.558619 3.818653 4.278306 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881783 3.396462 2.158871 1.089469 2.156960 11 H 3.396462 3.881783 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910073 3.415228 2.165804 13 H 2.165719 3.102903 4.363304 4.850040 4.321865 14 H 3.102899 2.165718 3.039713 4.321865 4.850036 15 S 2.575090 2.575090 3.911443 4.889468 4.889469 16 H 3.315967 2.168376 2.797977 4.139421 4.828008 17 H 2.168376 3.315965 4.507590 4.828005 4.139420 18 O 3.713310 3.713311 5.048217 6.095723 6.095722 19 O 3.269660 3.269658 4.403531 5.289967 5.289970 6 7 8 9 10 6 C 0.000000 7 C 2.558619 0.000000 8 C 3.751602 2.667808 0.000000 9 H 3.910073 4.611576 2.816380 0.000000 10 H 3.416194 5.366971 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816380 4.611576 4.998347 4.312832 13 H 3.039711 1.108351 3.239185 5.207126 5.926208 14 H 4.363299 3.239183 1.108351 3.123710 5.147223 15 S 3.911444 1.782830 1.782830 4.427156 5.905949 16 H 4.507594 3.610444 1.107756 2.701537 4.876208 17 H 2.797977 1.107756 3.610443 5.424189 5.896823 18 O 5.048216 2.654005 2.654006 5.459309 7.108634 19 O 4.403537 2.639465 2.639463 4.866859 6.239307 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147222 3.123704 0.000000 14 H 5.926204 5.207120 3.472465 0.000000 15 S 5.905951 4.427158 2.435544 2.435545 0.000000 16 H 5.896827 5.424194 4.292570 1.748265 2.437021 17 H 4.876207 2.701540 1.748264 4.292569 2.437021 18 O 7.108634 5.459308 2.752343 2.752346 1.445669 19 O 6.239312 4.866869 3.541205 3.541204 1.445271 16 17 18 19 16 H 0.000000 17 H 4.426172 0.000000 18 O 3.274511 3.274511 0.000000 19 O 2.789188 2.789190 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069913 0.6930815 0.6167236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9440682940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985241425687E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114751 -0.000003938 0.000543651 2 6 0.000114757 0.000004121 0.000543632 3 6 0.000183335 -0.000029041 -0.000116361 4 6 0.000253597 0.000010762 -0.000845756 5 6 0.000253582 -0.000011050 -0.000845684 6 6 0.000183324 0.000028997 -0.000116267 7 6 0.000117961 -0.000080530 0.000964005 8 6 0.000117969 0.000080855 0.000964032 9 1 0.000014883 -0.000002506 -0.000010633 10 1 0.000015735 -0.000003741 -0.000121895 11 1 0.000015736 0.000003698 -0.000121884 12 1 0.000014881 0.000002501 -0.000010618 13 1 0.000019175 -0.000058041 0.000120326 14 1 0.000019177 0.000058085 0.000120318 15 16 -0.000432067 0.000000029 0.000146088 16 1 0.000018540 -0.000045079 0.000119421 17 1 0.000018539 0.000045112 0.000119398 18 8 0.000815758 -0.000000190 -0.001269081 19 8 -0.001859631 -0.000000045 -0.000182693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859631 RMS 0.000424027 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009041740 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65298 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720237 -0.710957 -0.254132 2 6 0 0.720279 0.710831 -0.254364 3 6 0 1.917298 1.410700 -0.137920 4 6 0 3.118632 0.697462 -0.005186 5 6 0 3.118591 -0.697648 -0.004962 6 6 0 1.917216 -1.410858 -0.137464 7 6 0 -0.634229 -1.334818 -0.308117 8 6 0 -0.634151 1.334753 -0.308557 9 1 0 1.923675 2.498988 -0.135723 10 1 0 4.055956 1.241986 0.103703 11 1 0 4.055884 -1.242190 0.104102 12 1 0 1.923529 -2.499146 -0.134916 13 1 0 -0.860253 -1.745777 -1.312459 14 1 0 -0.860149 1.745393 -1.313035 15 16 0 -1.723552 0.000075 0.149231 16 1 0 -0.718544 2.208896 0.366821 17 1 0 -0.718672 -2.208731 0.367550 18 8 0 -2.893341 -0.000031 -0.700363 19 8 0 -1.901385 0.000318 1.583547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411300 1.403399 0.000000 5 C 2.411300 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454030 3.751950 4.278539 3.818580 8 C 2.454030 1.492212 2.558277 3.818580 4.278539 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909852 3.415173 2.165746 13 H 2.165377 3.106858 4.365510 4.848701 4.317329 14 H 3.106856 2.165376 3.034325 4.317328 4.848699 15 S 2.576893 2.576892 3.915113 4.894583 4.894583 16 H 3.313791 2.168012 2.799918 4.140862 4.828024 17 H 2.168012 3.313790 4.506009 4.828022 4.140861 18 O 3.709782 3.709783 5.044676 6.092092 6.092091 19 O 3.279616 3.279614 4.419838 5.311370 5.311372 6 7 8 9 10 6 C 0.000000 7 C 2.558277 0.000000 8 C 3.751950 2.669571 0.000000 9 H 3.909852 4.612013 2.815633 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367249 4.312801 2.484176 12 H 1.088309 2.815633 4.612013 4.998134 4.312801 13 H 3.034323 1.108457 3.247862 5.210854 5.924640 14 H 4.365506 3.247861 1.108457 3.115067 5.140881 15 S 3.915115 1.782619 1.782619 4.430354 5.911610 16 H 4.506012 3.608400 1.107872 2.705184 4.878524 17 H 2.799919 1.107872 3.608400 5.421983 5.896960 18 O 5.044675 2.653129 2.653130 5.455965 7.105058 19 O 4.419843 2.639443 2.639442 4.881631 6.262714 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140880 3.115063 0.000000 14 H 5.924636 5.210849 3.491170 0.000000 15 S 5.911611 4.430356 2.435123 2.435123 0.000000 16 H 5.896963 5.421987 4.298778 1.748371 2.436447 17 H 4.878523 2.705187 1.748371 4.298777 2.436447 18 O 7.105058 5.455964 2.748770 2.748771 1.445757 19 O 6.262718 4.881639 3.538312 3.538311 1.445298 16 17 18 19 16 H 0.000000 17 H 4.417627 0.000000 18 O 3.278411 3.278411 0.000000 19 O 2.785202 2.785203 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084597 0.6919644 0.6156405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8803086395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987396956599E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109415 -0.000004413 0.000518605 2 6 0.000109421 0.000004587 0.000518588 3 6 0.000170339 -0.000028372 -0.000113054 4 6 0.000231517 0.000010648 -0.000809452 5 6 0.000231505 -0.000010924 -0.000809391 6 6 0.000170331 0.000028328 -0.000112976 7 6 0.000112114 -0.000076377 0.000928919 8 6 0.000112121 0.000076688 0.000928938 9 1 0.000013804 -0.000002453 -0.000010306 10 1 0.000013344 -0.000003709 -0.000116486 11 1 0.000013345 0.000003669 -0.000116478 12 1 0.000013803 0.000002449 -0.000010294 13 1 0.000018284 -0.000055255 0.000117583 14 1 0.000018286 0.000055297 0.000117574 15 16 -0.000403368 0.000000029 0.000140552 16 1 0.000017893 -0.000045043 0.000114278 17 1 0.000017893 0.000045074 0.000114258 18 8 0.000805876 -0.000000186 -0.001205754 19 8 -0.001775924 -0.000000038 -0.000195105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775924 RMS 0.000406063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009535413 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89728 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721396 -0.710879 -0.247684 2 6 0 0.721437 0.710755 -0.247916 3 6 0 1.919332 1.410588 -0.139351 4 6 0 3.121602 0.697478 -0.015264 5 6 0 3.121561 -0.697667 -0.015039 6 6 0 1.919250 -1.410746 -0.138894 7 6 0 -0.632722 -1.335682 -0.296487 8 6 0 -0.632643 1.335622 -0.296927 9 1 0 1.925667 2.498884 -0.137273 10 1 0 4.059704 1.242010 0.086640 11 1 0 4.059632 -1.242220 0.087039 12 1 0 1.925521 -2.499042 -0.136464 13 1 0 -0.858044 -1.755165 -1.297572 14 1 0 -0.857939 1.754787 -1.298150 15 16 0 -1.725226 0.000075 0.149820 16 1 0 -0.715995 2.204492 0.385533 17 1 0 -0.716123 -2.204322 0.386260 18 8 0 -2.886165 -0.000033 -0.711968 19 8 0 -1.918047 0.000318 1.582228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391584 2.438731 2.821334 2.430133 1.403344 7 C 1.492111 2.454386 3.752289 4.278758 3.818497 8 C 2.454386 1.492111 2.557935 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.165047 3.110836 4.367755 4.847407 4.312824 14 H 3.110833 2.165046 3.028948 4.312823 4.847404 15 S 2.578647 2.578647 3.918669 4.899527 4.899527 16 H 3.311562 2.167653 2.801917 4.142328 4.828025 17 H 2.167653 3.311561 4.504384 4.828023 4.142327 18 O 3.706125 3.706125 5.040888 6.088118 6.088118 19 O 3.289535 3.289533 4.436010 5.332549 5.332551 6 7 8 9 10 6 C 0.000000 7 C 2.557935 0.000000 8 C 3.752289 2.671304 0.000000 9 H 3.909636 4.612440 2.814892 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814892 4.612440 4.997927 4.312770 13 H 3.028947 1.108560 3.256541 5.214621 5.923119 14 H 4.367752 3.256540 1.108560 3.106410 5.134569 15 S 3.918671 1.782415 1.782415 4.433450 5.917078 16 H 4.504386 3.606234 1.107987 2.708943 4.880883 17 H 2.801918 1.107987 3.606233 5.419713 5.897076 18 O 5.040887 2.652280 2.652281 5.452393 7.101095 19 O 4.436014 2.639418 2.639417 4.896290 6.285865 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134569 3.106406 0.000000 14 H 5.923116 5.214617 3.509951 0.000000 15 S 5.917078 4.433452 2.434710 2.434710 0.000000 16 H 5.897079 5.419716 4.304870 1.748478 2.435890 17 H 4.880882 2.708945 1.748477 4.304869 2.435890 18 O 7.101094 5.452392 2.745304 2.745306 1.445842 19 O 6.285868 4.896296 3.535332 3.535331 1.445328 16 17 18 19 16 H 0.000000 17 H 4.408815 0.000000 18 O 3.282389 3.282389 0.000000 19 O 2.781257 2.781258 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098602 0.6908856 0.6145946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8186630499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989461547479E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104183 -0.000004875 0.000494246 2 6 0.000104187 0.000005039 0.000494232 3 6 0.000157897 -0.000027720 -0.000109657 4 6 0.000210608 0.000010531 -0.000773902 5 6 0.000210599 -0.000010794 -0.000773851 6 6 0.000157891 0.000027678 -0.000109594 7 6 0.000106397 -0.000072296 0.000894067 8 6 0.000106404 0.000072593 0.000894080 9 1 0.000012773 -0.000002401 -0.000009973 10 1 0.000011093 -0.000003679 -0.000111204 11 1 0.000011094 0.000003641 -0.000111197 12 1 0.000012772 0.000002397 -0.000009963 13 1 0.000017437 -0.000052463 0.000114811 14 1 0.000017439 0.000052503 0.000114802 15 16 -0.000376044 0.000000029 0.000135034 16 1 0.000017245 -0.000044956 0.000109145 17 1 0.000017245 0.000044987 0.000109126 18 8 0.000794640 -0.000000181 -0.001143934 19 8 -0.001693859 -0.000000032 -0.000206268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693859 RMS 0.000388478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010065978 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14158 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722541 -0.710802 -0.241263 2 6 0 0.722583 0.710680 -0.241495 3 6 0 1.921298 1.410479 -0.140800 4 6 0 3.124436 0.697494 -0.025330 5 6 0 3.124395 -0.697686 -0.025104 6 6 0 1.921215 -1.410638 -0.140343 7 6 0 -0.631221 -1.336531 -0.284796 8 6 0 -0.631142 1.336474 -0.285235 9 1 0 1.927588 2.498783 -0.138839 10 1 0 4.063261 1.242033 0.069618 11 1 0 4.063189 -1.242249 0.070019 12 1 0 1.927442 -2.498941 -0.138029 13 1 0 -0.855877 -1.764585 -1.282507 14 1 0 -0.855772 1.764213 -1.283088 15 16 0 -1.726840 0.000076 0.150409 16 1 0 -0.713437 2.199954 0.404341 17 1 0 -0.713565 -2.199778 0.405065 18 8 0 -2.878787 -0.000035 -0.723495 19 8 0 -1.934657 0.000317 1.580751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792673 2.411597 1.403289 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821117 2.430059 1.403289 7 C 1.492013 2.454736 3.752618 4.278964 3.818404 8 C 2.454736 1.492013 2.557594 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396949 2.158855 1.089464 2.157070 11 H 3.396949 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.164729 3.114832 4.370037 4.846155 4.308353 14 H 3.114831 2.164729 3.023585 4.308352 4.846153 15 S 2.580353 2.580353 3.922110 4.904299 4.904300 16 H 3.309280 2.167300 2.803975 4.143823 4.828011 17 H 2.167300 3.309279 4.502713 4.828009 4.143822 18 O 3.702337 3.702338 5.036854 6.083804 6.083803 19 O 3.299413 3.299412 4.452042 5.353501 5.353502 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752618 2.673005 0.000000 9 H 3.909426 4.612855 2.814160 0.000000 10 H 3.416008 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312740 2.484283 12 H 1.088324 2.814160 4.612855 4.997724 4.312740 13 H 3.023584 1.108661 3.265214 5.218425 5.921648 14 H 4.370035 3.265214 1.108661 3.097740 5.128292 15 S 3.922111 1.782218 1.782218 4.436445 5.922352 16 H 4.502715 3.603941 1.108100 2.712813 4.883287 17 H 2.803976 1.108100 3.603940 5.417379 5.897174 18 O 5.036853 2.651459 2.651459 5.448592 7.096745 19 O 4.452045 2.639389 2.639388 4.910830 6.308756 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128291 3.097737 0.000000 14 H 5.921646 5.218422 3.528798 0.000000 15 S 5.922353 4.436447 2.434307 2.434307 0.000000 16 H 5.897176 5.417381 4.310837 1.748584 2.435350 17 H 4.883287 2.712816 1.748584 4.310836 2.435350 18 O 7.096745 5.448591 2.741951 2.741952 1.445922 19 O 6.308758 4.910836 3.532265 3.532264 1.445360 16 17 18 19 16 H 0.000000 17 H 4.399732 0.000000 18 O 3.286443 3.286443 0.000000 19 O 2.777358 2.777359 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111942 0.6898451 0.6135858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591321634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991437006788E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099066 -0.000005334 0.000470563 2 6 0.000099070 0.000005489 0.000470549 3 6 0.000145998 -0.000027086 -0.000106180 4 6 0.000190840 0.000010407 -0.000739099 5 6 0.000190833 -0.000010658 -0.000739056 6 6 0.000145995 0.000027044 -0.000106131 7 6 0.000100804 -0.000068288 0.000859462 8 6 0.000100810 0.000068572 0.000859470 9 1 0.000011789 -0.000002350 -0.000009634 10 1 0.000008975 -0.000003650 -0.000106045 11 1 0.000008976 0.000003613 -0.000106039 12 1 0.000011789 0.000002347 -0.000009626 13 1 0.000016630 -0.000049669 0.000112009 14 1 0.000016632 0.000049707 0.000112000 15 16 -0.000350073 0.000000028 0.000129551 16 1 0.000016597 -0.000044817 0.000104025 17 1 0.000016597 0.000044846 0.000104007 18 8 0.000782110 -0.000000176 -0.001083613 19 8 -0.001613438 -0.000000027 -0.000216213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613438 RMS 0.000371268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010637155 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38588 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723672 -0.710727 -0.234870 2 6 0 0.723714 0.710607 -0.235102 3 6 0 1.923194 1.410372 -0.142266 4 6 0 3.127134 0.697510 -0.035382 5 6 0 3.127093 -0.697705 -0.035156 6 6 0 1.923111 -1.410532 -0.141808 7 6 0 -0.629726 -1.337361 -0.273045 8 6 0 -0.629648 1.337309 -0.273484 9 1 0 1.929440 2.498684 -0.140421 10 1 0 4.066628 1.242056 0.052639 11 1 0 4.066555 -1.242278 0.053041 12 1 0 1.929293 -2.498843 -0.139610 13 1 0 -0.853752 -1.774034 -1.267266 14 1 0 -0.853646 1.773667 -1.267849 15 16 0 -1.728395 0.000076 0.150999 16 1 0 -0.710869 2.195278 0.423238 17 1 0 -0.710997 -2.195097 0.423960 18 8 0 -2.871206 -0.000037 -0.734944 19 8 0 -1.951210 0.000317 1.579116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391777 0.000000 4 C 2.792768 2.411740 1.403235 0.000000 5 C 2.411740 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455079 3.752938 4.279157 3.818304 8 C 2.455079 1.491917 2.557256 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.164423 3.118846 4.372356 4.844947 4.303917 14 H 3.118845 2.164423 3.018238 4.303917 4.844946 15 S 2.582008 2.582008 3.925435 4.908902 4.908902 16 H 3.306944 2.166954 2.806093 4.145348 4.827984 17 H 2.166953 3.306943 4.500998 4.827983 4.145348 18 O 3.698419 3.698420 5.032573 6.079148 6.079148 19 O 3.309248 3.309247 4.467932 5.374221 5.374223 6 7 8 9 10 6 C 0.000000 7 C 2.557256 0.000000 8 C 3.752938 2.674670 0.000000 9 H 3.909221 4.613259 2.813437 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813437 4.613259 4.997527 4.312712 13 H 3.018237 1.108759 3.273878 5.222265 5.920227 14 H 4.372354 3.273878 1.108759 3.089063 5.122050 15 S 3.925436 1.782028 1.782028 4.439338 5.927435 16 H 4.501000 3.601519 1.108210 2.716799 4.885740 17 H 2.806094 1.108210 3.601518 5.414980 5.897254 18 O 5.032573 2.650664 2.650665 5.444563 7.092012 19 O 4.467935 2.639356 2.639356 4.925250 6.331384 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122050 3.089061 0.000000 14 H 5.920225 5.222262 3.547702 0.000000 15 S 5.927435 4.439339 2.433915 2.433915 0.000000 16 H 5.897256 5.414982 4.316672 1.748690 2.434828 17 H 4.885740 2.716801 1.748690 4.316672 2.434828 18 O 7.092011 5.444562 2.738714 2.738715 1.445998 19 O 6.331386 4.925254 3.529111 3.529111 1.445395 16 17 18 19 16 H 0.000000 17 H 4.390375 0.000000 18 O 3.290570 3.290570 0.000000 19 O 2.773509 2.773510 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124636 0.6888427 0.6126140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017161419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993325103303E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094068 -0.000005783 0.000447536 2 6 0.000094071 0.000005930 0.000447525 3 6 0.000134643 -0.000026471 -0.000102632 4 6 0.000172176 0.000010282 -0.000705031 5 6 0.000172170 -0.000010522 -0.000704995 6 6 0.000134641 0.000026431 -0.000102593 7 6 0.000095333 -0.000064359 0.000825117 8 6 0.000095338 0.000064631 0.000825121 9 1 0.000010852 -0.000002301 -0.000009290 10 1 0.000006986 -0.000003621 -0.000101008 11 1 0.000006987 0.000003586 -0.000101004 12 1 0.000010851 0.000002298 -0.000009284 13 1 0.000015862 -0.000046876 0.000109178 14 1 0.000015864 0.000046913 0.000109168 15 16 -0.000325425 0.000000027 0.000124111 16 1 0.000015948 -0.000044624 0.000098922 17 1 0.000015950 0.000044653 0.000098905 18 8 0.000768348 -0.000000170 -0.001024779 19 8 -0.001534665 -0.000000023 -0.000224968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534665 RMS 0.000354425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253538 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63018 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724788 -0.710653 -0.228503 2 6 0 0.724830 0.710536 -0.228735 3 6 0 1.925020 1.410269 -0.143749 4 6 0 3.129696 0.697525 -0.045421 5 6 0 3.129655 -0.697724 -0.045195 6 6 0 1.924937 -1.410429 -0.143290 7 6 0 -0.628240 -1.338174 -0.261235 8 6 0 -0.628161 1.338125 -0.261675 9 1 0 1.931221 2.498587 -0.142018 10 1 0 4.069806 1.242077 0.035701 11 1 0 4.069733 -1.242305 0.036104 12 1 0 1.931074 -2.498748 -0.141206 13 1 0 -0.851667 -1.783507 -1.251849 14 1 0 -0.851561 1.783145 -1.252435 15 16 0 -1.729891 0.000076 0.151588 16 1 0 -0.708294 2.190465 0.442218 17 1 0 -0.708422 -2.190278 0.442938 18 8 0 -2.863425 -0.000039 -0.746311 19 8 0 -1.967704 0.000317 1.577321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792861 2.411878 1.403181 0.000000 5 C 2.411878 2.792861 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403181 7 C 1.491823 2.455415 3.753248 4.279337 3.818196 8 C 2.455415 1.491823 2.556920 3.818197 4.279338 9 H 3.429604 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414972 2.165525 13 H 2.164131 3.122875 4.374709 4.843784 4.299519 14 H 3.122874 2.164130 3.012909 4.299519 4.843782 15 S 2.583613 2.583613 3.928644 4.913333 4.913333 16 H 3.304554 2.166613 2.808274 4.146906 4.827946 17 H 2.166613 3.304554 4.499239 4.827945 4.146906 18 O 3.694370 3.694370 5.028046 6.074154 6.074153 19 O 3.319035 3.319034 4.483675 5.394709 5.394710 6 7 8 9 10 6 C 0.000000 7 C 2.556920 0.000000 8 C 3.753248 2.676299 0.000000 9 H 3.909022 4.613652 2.812726 0.000000 10 H 3.415888 5.368193 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368193 4.312683 2.484382 12 H 1.088337 2.812726 4.613652 4.997335 4.312683 13 H 3.012908 1.108853 3.282527 5.226138 5.918854 14 H 4.374707 3.282526 1.108853 3.080383 5.115848 15 S 3.928644 1.781845 1.781845 4.442128 5.932325 16 H 4.499241 3.598965 1.108319 2.720902 4.888244 17 H 2.808274 1.108319 3.598965 5.412517 5.897318 18 O 5.028046 2.649897 2.649898 5.440306 7.086895 19 O 4.483677 2.639320 2.639320 4.939544 6.353746 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115848 3.080381 0.000000 14 H 5.918853 5.226135 3.566651 0.000000 15 S 5.932326 4.442129 2.433532 2.433532 0.000000 16 H 5.897320 5.412519 4.322369 1.748795 2.434324 17 H 4.888244 2.720903 1.748795 4.322368 2.434324 18 O 7.086895 5.440305 2.735598 2.735599 1.446070 19 O 6.353748 4.939547 3.525871 3.525871 1.445431 16 17 18 19 16 H 0.000000 17 H 4.380743 0.000000 18 O 3.294768 3.294768 0.000000 19 O 2.769715 2.769716 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136699 0.6878783 0.6116790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464152126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995127572444E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089201 -0.000006240 0.000425150 2 6 0.000089203 0.000006378 0.000425136 3 6 0.000123807 -0.000025875 -0.000099013 4 6 0.000154589 0.000010146 -0.000671681 5 6 0.000154586 -0.000010373 -0.000671660 6 6 0.000123804 0.000025837 -0.000098994 7 6 0.000089980 -0.000060508 0.000791048 8 6 0.000089986 0.000060768 0.000791046 9 1 0.000009960 -0.000002254 -0.000008940 10 1 0.000005122 -0.000003593 -0.000096090 11 1 0.000005123 0.000003560 -0.000096090 12 1 0.000009961 0.000002251 -0.000008939 13 1 0.000015132 -0.000044091 0.000106320 14 1 0.000015136 0.000044123 0.000106308 15 16 -0.000302076 0.000000024 0.000118687 16 1 0.000015302 -0.000044376 0.000093838 17 1 0.000015304 0.000044405 0.000093825 18 8 0.000753421 -0.000000168 -0.000967400 19 8 -0.001457541 -0.000000014 -0.000232550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457541 RMS 0.000337942 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011920330 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87448 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725889 -0.710582 -0.222162 2 6 0 0.725930 0.710466 -0.222394 3 6 0 1.926775 1.410169 -0.145247 4 6 0 3.132124 0.697541 -0.055446 5 6 0 3.132083 -0.697743 -0.055220 6 6 0 1.926692 -1.410330 -0.144788 7 6 0 -0.626760 -1.338966 -0.249370 8 6 0 -0.626682 1.338921 -0.249809 9 1 0 1.932930 2.498494 -0.143629 10 1 0 4.072796 1.242097 0.018805 11 1 0 4.072723 -1.242331 0.019208 12 1 0 1.932784 -2.498655 -0.142816 13 1 0 -0.849622 -1.792997 -1.236258 14 1 0 -0.849516 1.792641 -1.236847 15 16 0 -1.731328 0.000076 0.152176 16 1 0 -0.705712 2.185513 0.461275 17 1 0 -0.705839 -2.185320 0.461993 18 8 0 -2.855443 -0.000041 -0.757594 19 8 0 -1.984135 0.000317 1.575366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455743 3.753549 4.279507 3.818084 8 C 2.455743 1.491733 2.556589 3.818084 4.279507 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.163850 3.126918 4.377095 4.842664 4.295161 14 H 3.126917 2.163850 3.007601 4.295161 4.842663 15 S 2.585165 2.585165 3.931735 4.917594 4.917594 16 H 3.302111 2.166279 2.810518 4.148499 4.827898 17 H 2.166279 3.302110 4.497437 4.827897 4.148498 18 O 3.690189 3.690189 5.023273 6.068821 6.068821 19 O 3.328771 3.328770 4.499268 5.414959 5.414960 6 7 8 9 10 6 C 0.000000 7 C 2.556589 0.000000 8 C 3.753549 2.677887 0.000000 9 H 3.908829 4.614033 2.812027 0.000000 10 H 3.415830 5.368393 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484428 12 H 1.088344 2.812027 4.614033 4.997149 4.312656 13 H 3.007600 1.108945 3.291154 5.230041 5.917532 14 H 4.377093 3.291154 1.108945 3.071703 5.109688 15 S 3.931736 1.781669 1.781669 4.444815 5.937025 16 H 4.497438 3.596277 1.108425 2.725123 4.890803 17 H 2.810519 1.108425 3.596277 5.409991 5.897369 18 O 5.023272 2.649158 2.649159 5.435821 7.081398 19 O 4.499270 2.639282 2.639281 4.953709 6.375839 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109688 3.071701 0.000000 14 H 5.917530 5.230039 3.585638 0.000000 15 S 5.937025 4.444816 2.433160 2.433160 0.000000 16 H 5.897371 5.409992 4.327918 1.748899 2.433838 17 H 4.890802 2.725125 1.748899 4.327918 2.433838 18 O 7.081398 5.435820 2.732605 2.732606 1.446138 19 O 6.375840 4.953712 3.522545 3.522545 1.445469 16 17 18 19 16 H 0.000000 17 H 4.370834 0.000000 18 O 3.299035 3.299035 0.000000 19 O 2.765980 2.765981 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148148 0.6869518 0.6107807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932305484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996846113150E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084426 -0.000006623 0.000403364 2 6 0.000084428 0.000006752 0.000403362 3 6 0.000113544 -0.000025301 -0.000095339 4 6 0.000138007 0.000010065 -0.000639061 5 6 0.000138003 -0.000010282 -0.000639035 6 6 0.000113546 0.000025264 -0.000095316 7 6 0.000084765 -0.000056782 0.000757256 8 6 0.000084769 0.000057026 0.000757250 9 1 0.000009115 -0.000002208 -0.000008593 10 1 0.000003380 -0.000003565 -0.000091291 11 1 0.000003380 0.000003535 -0.000091287 12 1 0.000009114 0.000002204 -0.000008587 13 1 0.000014462 -0.000041302 0.000103429 14 1 0.000014463 0.000041340 0.000103419 15 16 -0.000279980 0.000000027 0.000113299 16 1 0.000014657 -0.000044074 0.000088788 17 1 0.000014658 0.000044099 0.000088769 18 8 0.000737323 -0.000000158 -0.000911524 19 8 -0.001382062 -0.000000020 -0.000238903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382062 RMS 0.000321810 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012637233 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11878 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726973 -0.710512 -0.215846 2 6 0 0.727015 0.710399 -0.216078 3 6 0 1.928459 1.410072 -0.146761 4 6 0 3.134416 0.697556 -0.065458 5 6 0 3.134375 -0.697762 -0.065231 6 6 0 1.928376 -1.410233 -0.146302 7 6 0 -0.625289 -1.339738 -0.237450 8 6 0 -0.625210 1.339697 -0.237889 9 1 0 1.934568 2.498404 -0.145254 10 1 0 4.075599 1.242117 0.001950 11 1 0 4.075527 -1.242356 0.002354 12 1 0 1.934421 -2.498565 -0.144440 13 1 0 -0.847616 -1.802501 -1.220495 14 1 0 -0.847509 1.802150 -1.221086 15 16 0 -1.732706 0.000076 0.152764 16 1 0 -0.703124 2.180422 0.480405 17 1 0 -0.703252 -2.180222 0.481120 18 8 0 -2.847262 -0.000043 -0.768792 19 8 0 -2.000502 0.000317 1.573250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820305 2.429783 1.403076 7 C 1.491645 2.456062 3.753839 4.279665 3.817966 8 C 2.456062 1.491645 2.556264 3.817966 4.279665 9 H 3.429346 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908642 3.414882 2.165422 13 H 2.163583 3.130971 4.379511 4.841588 4.290843 14 H 3.130970 2.163582 3.002316 4.290843 4.841587 15 S 2.586664 2.586664 3.934709 4.921684 4.921684 16 H 3.299612 2.165953 2.812828 4.150129 4.827842 17 H 2.165953 3.299612 4.495592 4.827841 4.150128 18 O 3.685875 3.685875 5.018252 6.063151 6.063151 19 O 3.338452 3.338451 4.514707 5.434969 5.434969 6 7 8 9 10 6 C 0.000000 7 C 2.556263 0.000000 8 C 3.753839 2.679435 0.000000 9 H 3.908642 4.614401 2.811343 0.000000 10 H 3.415774 5.368579 4.707936 2.486753 0.000000 11 H 2.158828 4.707935 5.368579 4.312630 2.484473 12 H 1.088350 2.811343 4.614402 4.996969 4.312630 13 H 3.002315 1.109034 3.299755 5.233973 5.916259 14 H 4.379510 3.299755 1.109034 3.063028 5.103573 15 S 3.934709 1.781499 1.781499 4.447399 5.941534 16 H 4.495593 3.593452 1.108528 2.729465 4.893417 17 H 2.812829 1.108528 3.593452 5.407401 5.897409 18 O 5.018252 2.648447 2.648447 5.431108 7.075522 19 O 4.514708 2.639241 2.639240 4.967743 6.397660 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103572 3.063026 0.000000 14 H 5.916258 5.233971 3.604651 0.000000 15 S 5.941534 4.447399 2.432798 2.432798 0.000000 16 H 5.897410 5.407402 4.333314 1.749002 2.433371 17 H 4.893417 2.729466 1.749002 4.333313 2.433371 18 O 7.075522 5.431107 2.729739 2.729740 1.446202 19 O 6.397661 4.967745 3.519135 3.519135 1.445509 16 17 18 19 16 H 0.000000 17 H 4.360644 0.000000 18 O 3.303369 3.303369 0.000000 19 O 2.762310 2.762310 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158999 0.6860631 0.6099190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5421612830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998482385057E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079822 -0.000007067 0.000382205 2 6 0.000079825 0.000007191 0.000382198 3 6 0.000103734 -0.000024746 -0.000091618 4 6 0.000122470 0.000009920 -0.000607124 5 6 0.000122467 -0.000010126 -0.000607103 6 6 0.000103735 0.000024711 -0.000091600 7 6 0.000079663 -0.000053123 0.000723746 8 6 0.000079667 0.000053360 0.000723743 9 1 0.000008313 -0.000002164 -0.000008239 10 1 0.000001752 -0.000003539 -0.000086606 11 1 0.000001753 0.000003510 -0.000086604 12 1 0.000008313 0.000002161 -0.000008235 13 1 0.000013804 -0.000038539 0.000100511 14 1 0.000013806 0.000038572 0.000100502 15 16 -0.000259047 0.000000024 0.000107964 16 1 0.000014014 -0.000043715 0.000083758 17 1 0.000014015 0.000043739 0.000083742 18 8 0.000720118 -0.000000150 -0.000857097 19 8 -0.001308224 -0.000000018 -0.000244145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308224 RMS 0.000306021 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013417452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36308 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728041 -0.710445 -0.209554 2 6 0 0.728083 0.710333 -0.209786 3 6 0 1.930071 1.409978 -0.148289 4 6 0 3.136573 0.697572 -0.075455 5 6 0 3.136532 -0.697781 -0.075228 6 6 0 1.929988 -1.410140 -0.147829 7 6 0 -0.623826 -1.340487 -0.225477 8 6 0 -0.623747 1.340450 -0.225916 9 1 0 1.936134 2.498317 -0.146891 10 1 0 4.078217 1.242136 -0.014865 11 1 0 4.078144 -1.242380 -0.014460 12 1 0 1.935987 -2.498479 -0.146076 13 1 0 -0.845648 -1.812013 -1.204561 14 1 0 -0.845541 1.811667 -1.205155 15 16 0 -1.734025 0.000076 0.153350 16 1 0 -0.700532 2.175190 0.499600 17 1 0 -0.700659 -2.174984 0.500313 18 8 0 -2.838884 -0.000045 -0.779901 19 8 0 -2.016799 0.000317 1.570973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279813 3.817845 8 C 2.456373 1.491560 2.555944 3.817845 4.279813 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882544 3.415718 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163328 3.135033 4.381957 4.840556 4.286568 14 H 3.135032 2.163328 2.997055 4.286568 4.840555 15 S 2.588109 2.588108 3.937564 4.925604 4.925605 16 H 3.297060 2.165634 2.815205 4.151797 4.827779 17 H 2.165634 3.297059 4.493705 4.827778 4.151797 18 O 3.681428 3.681429 5.012986 6.057145 6.057145 19 O 3.348075 3.348074 4.529988 5.454735 5.454736 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754119 2.680938 0.000000 9 H 3.908462 4.614758 2.810675 0.000000 10 H 3.415718 5.368753 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368753 4.312604 2.484516 12 H 1.088356 2.810675 4.614758 4.996795 4.312604 13 H 2.997055 1.109119 3.308324 5.237930 5.915035 14 H 4.381956 3.308324 1.109119 3.054362 5.097504 15 S 3.937564 1.781337 1.781337 4.449878 5.945852 16 H 4.493706 3.590488 1.108629 2.733929 4.896090 17 H 2.815205 1.108629 3.590488 5.404747 5.897438 18 O 5.012986 2.647764 2.647764 5.426169 7.069269 19 O 4.529989 2.639198 2.639197 4.981640 6.419207 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097503 3.054360 0.000000 14 H 5.915034 5.237929 3.623680 0.000000 15 S 5.945853 4.449879 2.432448 2.432448 0.000000 16 H 5.897439 5.404748 4.338548 1.749104 2.432923 17 H 4.896090 2.733930 1.749104 4.338548 2.432923 18 O 7.069269 5.426168 2.727005 2.727005 1.446261 19 O 6.419208 4.981642 3.515640 3.515640 1.445550 16 17 18 19 16 H 0.000000 17 H 4.350174 0.000000 18 O 3.307766 3.307766 0.000000 19 O 2.758708 2.758709 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169268 0.6852119 0.6090937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932062790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003800507 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075343 -0.000007474 0.000361617 2 6 0.000075345 0.000007591 0.000361611 3 6 0.000094459 -0.000024214 -0.000087834 4 6 0.000107890 0.000009802 -0.000575866 5 6 0.000107888 -0.000009996 -0.000575850 6 6 0.000094460 0.000024180 -0.000087821 7 6 0.000074685 -0.000049580 0.000690525 8 6 0.000074689 0.000049804 0.000690520 9 1 0.000007554 -0.000002123 -0.000007885 10 1 0.000000237 -0.000003512 -0.000082039 11 1 0.000000238 0.000003484 -0.000082037 12 1 0.000007554 0.000002120 -0.000007883 13 1 0.000013175 -0.000035785 0.000097565 14 1 0.000013177 0.000035817 0.000097556 15 16 -0.000239321 0.000000024 0.000102705 16 1 0.000013374 -0.000043299 0.000078763 17 1 0.000013376 0.000043323 0.000078748 18 8 0.000701877 -0.000000143 -0.000804096 19 8 -0.001235998 -0.000000018 -0.000248300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235998 RMS 0.000290566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014262968 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60738 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729091 -0.710379 -0.203285 2 6 0 0.729133 0.710270 -0.203518 3 6 0 1.931611 1.409888 -0.149830 4 6 0 3.138597 0.697586 -0.085438 5 6 0 3.138556 -0.697799 -0.085210 6 6 0 1.931528 -1.410050 -0.149370 7 6 0 -0.622371 -1.341214 -0.213454 8 6 0 -0.622293 1.341181 -0.213893 9 1 0 1.937628 2.498233 -0.148539 10 1 0 4.080649 1.242153 -0.031640 11 1 0 4.080576 -1.242404 -0.031235 12 1 0 1.937481 -2.498395 -0.147724 13 1 0 -0.843717 -1.821527 -1.188457 14 1 0 -0.843609 1.821187 -1.189054 15 16 0 -1.735285 0.000076 0.153936 16 1 0 -0.697937 2.169816 0.518854 17 1 0 -0.698064 -2.169605 0.519565 18 8 0 -2.830309 -0.000047 -0.790920 19 8 0 -2.033026 0.000317 1.568534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819938 2.429657 1.402973 7 C 1.491478 2.456674 3.754389 4.279950 3.817722 8 C 2.456674 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158772 1.088362 2.165325 3.414800 10 H 3.882626 3.397809 2.158812 1.089454 2.157272 11 H 3.397809 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414800 2.165325 13 H 2.163086 3.139101 4.384431 4.839567 4.282337 14 H 3.139101 2.163085 2.991822 4.282337 4.839566 15 S 2.589498 2.589498 3.940300 4.929355 4.929355 16 H 3.294453 2.165323 2.817650 4.153507 4.827710 17 H 2.165323 3.294452 4.491776 4.827710 4.153507 18 O 3.676848 3.676849 5.007473 6.050804 6.050804 19 O 3.357636 3.357636 4.545108 5.474256 5.474257 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754389 2.682395 0.000000 9 H 3.908288 4.615101 2.810024 0.000000 10 H 3.415665 5.368915 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368915 4.312580 2.484557 12 H 1.088362 2.810024 4.615101 4.996628 4.312580 13 H 2.991822 1.109201 3.316855 5.241911 5.913860 14 H 4.384430 3.316855 1.109201 3.045709 5.091484 15 S 3.940300 1.781182 1.781182 4.452253 5.949981 16 H 4.491776 3.587383 1.108728 2.738516 4.898825 17 H 2.817650 1.108728 3.587383 5.402031 5.897459 18 O 5.007473 2.647109 2.647109 5.421003 7.062641 19 O 4.545109 2.639153 2.639153 4.995399 6.440476 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091484 3.045708 0.000000 14 H 5.913860 5.241910 3.642715 0.000000 15 S 5.949981 4.452254 2.432109 2.432109 0.000000 16 H 5.897459 5.402032 4.343615 1.749203 2.432494 17 H 4.898825 2.738517 1.749203 4.343614 2.432494 18 O 7.062641 5.421002 2.724404 2.724404 1.446316 19 O 6.440477 4.995400 3.512061 3.512061 1.445593 16 17 18 19 16 H 0.000000 17 H 4.339421 0.000000 18 O 3.312223 3.312223 0.000000 19 O 2.755180 2.755180 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178971 0.6843984 0.6083047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4463670263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151454562 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070993 -0.000007865 0.000341603 2 6 0.000070994 0.000007975 0.000341597 3 6 0.000085685 -0.000023702 -0.000084023 4 6 0.000094255 0.000009688 -0.000545282 5 6 0.000094253 -0.000009871 -0.000545269 6 6 0.000085687 0.000023670 -0.000084016 7 6 0.000069833 -0.000046151 0.000657596 8 6 0.000069837 0.000046365 0.000657590 9 1 0.000006838 -0.000002082 -0.000007527 10 1 -0.000001174 -0.000003488 -0.000077570 11 1 -0.000001173 0.000003462 -0.000077570 12 1 0.000006838 0.000002079 -0.000007526 13 1 0.000012579 -0.000033050 0.000094590 14 1 0.000012581 0.000033080 0.000094581 15 16 -0.000220680 0.000000022 0.000097508 16 1 0.000012736 -0.000042826 0.000073804 17 1 0.000012738 0.000042848 0.000073789 18 8 0.000682569 -0.000000137 -0.000752554 19 8 -0.001165388 -0.000000017 -0.000251321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165388 RMS 0.000275436 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 37 Maximum DWI gradient std dev = 0.015179216 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85168 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730123 -0.710316 -0.197040 2 6 0 0.730165 0.710208 -0.197272 3 6 0 1.933078 1.409801 -0.151384 4 6 0 3.140485 0.697601 -0.095407 5 6 0 3.140444 -0.697817 -0.095179 6 6 0 1.932995 -1.409964 -0.150924 7 6 0 -0.620926 -1.341916 -0.201381 8 6 0 -0.620847 1.341887 -0.201821 9 1 0 1.939049 2.498152 -0.150199 10 1 0 4.082897 1.242170 -0.048376 11 1 0 4.082824 -1.242426 -0.047970 12 1 0 1.938902 -2.498315 -0.149383 13 1 0 -0.841822 -1.831040 -1.172187 14 1 0 -0.841714 1.830705 -1.172787 15 16 0 -1.736485 0.000076 0.154519 16 1 0 -0.695340 2.164302 0.538161 17 1 0 -0.695467 -2.164084 0.538870 18 8 0 -2.821539 -0.000048 -0.801847 19 8 0 -2.049178 0.000317 1.565933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456965 3.754648 4.280079 3.817597 8 C 2.456965 1.491399 2.555325 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165279 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165279 13 H 2.162856 3.143174 4.386930 4.838621 4.278152 14 H 3.143174 2.162856 2.986619 4.278152 4.838621 15 S 2.590832 2.590832 3.942917 4.932935 4.932935 16 H 3.291792 2.165021 2.820164 4.155259 4.827638 17 H 2.165021 3.291791 4.489806 4.827637 4.155259 18 O 3.672135 3.672135 5.001715 6.044130 6.044130 19 O 3.367133 3.367133 4.560064 5.493529 5.493529 6 7 8 9 10 6 C 0.000000 7 C 2.555325 0.000000 8 C 3.754648 2.683803 0.000000 9 H 3.908121 4.615432 2.809391 0.000000 10 H 3.415613 5.369065 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369065 4.312557 2.484596 12 H 1.088368 2.809391 4.615432 4.996466 4.312557 13 H 2.986619 1.109280 3.325343 5.245913 5.912735 14 H 4.386930 3.325342 1.109280 3.037073 5.085516 15 S 3.942917 1.781034 1.781034 4.454524 5.953921 16 H 4.489806 3.584135 1.108823 2.743228 4.901623 17 H 2.820164 1.108823 3.584135 5.399253 5.897473 18 O 5.001715 2.646482 2.646482 5.415611 7.055640 19 O 4.560064 2.639108 2.639108 5.009015 6.461465 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085516 3.037073 0.000000 14 H 5.912734 5.245912 3.661745 0.000000 15 S 5.953921 4.454524 2.431781 2.431781 0.000000 16 H 5.897474 5.399254 4.348506 1.749301 2.432084 17 H 4.901623 2.743229 1.749301 4.348505 2.432084 18 O 7.055640 5.415610 2.721940 2.721940 1.446367 19 O 6.461466 5.009017 3.508401 3.508401 1.445637 16 17 18 19 16 H 0.000000 17 H 4.328386 0.000000 18 O 3.316738 3.316738 0.000000 19 O 2.751730 2.751731 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188122 0.6836222 0.6075519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016417636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291353106 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066786 -0.000008248 0.000322131 2 6 0.000066787 0.000008351 0.000322126 3 6 0.000077392 -0.000023212 -0.000080180 4 6 0.000081536 0.000009570 -0.000515347 5 6 0.000081534 -0.000009743 -0.000515336 6 6 0.000077393 0.000023181 -0.000080177 7 6 0.000065104 -0.000042840 0.000624961 8 6 0.000065107 0.000043043 0.000624953 9 1 0.000006163 -0.000002042 -0.000007168 10 1 -0.000002480 -0.000003464 -0.000073205 11 1 -0.000002480 0.000003440 -0.000073205 12 1 0.000006163 0.000002040 -0.000007167 13 1 0.000012012 -0.000030335 0.000091585 14 1 0.000012014 0.000030365 0.000091577 15 16 -0.000203137 0.000000020 0.000092382 16 1 0.000012101 -0.000042294 0.000068884 17 1 0.000012103 0.000042315 0.000068869 18 8 0.000662268 -0.000000129 -0.000702418 19 8 -0.001096366 -0.000000016 -0.000253266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096366 RMS 0.000260620 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016178710 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09599 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731137 -0.710255 -0.190815 2 6 0 0.731179 0.710149 -0.191048 3 6 0 1.934471 1.409718 -0.152950 4 6 0 3.142240 0.697615 -0.105361 5 6 0 3.142199 -0.697834 -0.105133 6 6 0 1.934388 -1.409881 -0.152489 7 6 0 -0.619489 -1.342593 -0.189262 8 6 0 -0.619410 1.342567 -0.189702 9 1 0 1.940397 2.498074 -0.151868 10 1 0 4.084962 1.242186 -0.065073 11 1 0 4.084889 -1.242447 -0.064667 12 1 0 1.940250 -2.498238 -0.151052 13 1 0 -0.839963 -1.840545 -1.155752 14 1 0 -0.839854 1.840215 -1.156355 15 16 0 -1.737627 0.000076 0.155101 16 1 0 -0.692744 2.158645 0.557515 17 1 0 -0.692870 -2.158422 0.558222 18 8 0 -2.812574 -0.000050 -0.812680 19 8 0 -2.065252 0.000317 1.563169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754896 4.280198 3.817472 8 C 2.457246 1.491323 2.555029 3.817472 4.280198 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.162640 3.147250 4.389454 4.837718 4.274015 14 H 3.147249 2.162640 2.981448 4.274015 4.837718 15 S 2.592108 2.592108 3.945414 4.936346 4.936346 16 H 3.289076 2.164727 2.822749 4.157056 4.827563 17 H 2.164727 3.289076 4.487796 4.827563 4.157056 18 O 3.667287 3.667288 4.995712 6.037123 6.037123 19 O 3.376561 3.376561 4.574851 5.512549 5.512549 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685161 0.000000 9 H 3.907960 4.615749 2.808779 0.000000 10 H 3.415563 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808779 4.615749 4.996312 4.312534 13 H 2.981448 1.109354 3.333782 5.249933 5.911657 14 H 4.389453 3.333781 1.109354 3.028460 5.079601 15 S 3.945414 1.780893 1.780893 4.456690 5.957672 16 H 4.487796 3.580742 1.108916 2.748066 4.904486 17 H 2.822749 1.108916 3.580742 5.396413 5.897483 18 O 4.995711 2.645882 2.645883 5.409994 7.048267 19 O 4.574852 2.639063 2.639063 5.022486 6.482171 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079601 3.028459 0.000000 14 H 5.911657 5.249932 3.680760 0.000000 15 S 5.957672 4.456690 2.431465 2.431465 0.000000 16 H 5.897484 5.396414 4.353215 1.749397 2.431695 17 H 4.904486 2.748066 1.749397 4.353215 2.431695 18 O 7.048267 5.409994 2.719616 2.719617 1.446414 19 O 6.482172 5.022487 3.504660 3.504660 1.445682 16 17 18 19 16 H 0.000000 17 H 4.317067 0.000000 18 O 3.321308 3.321308 0.000000 19 O 2.748364 2.748364 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196737 0.6828834 0.6068353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590296295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423643550 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062722 -0.000008622 0.000303179 2 6 0.000062723 0.000008718 0.000303174 3 6 0.000069572 -0.000022743 -0.000076310 4 6 0.000069703 0.000009451 -0.000486039 5 6 0.000069702 -0.000009614 -0.000486030 6 6 0.000069573 0.000022714 -0.000076309 7 6 0.000060493 -0.000039653 0.000592618 8 6 0.000060496 0.000039845 0.000592610 9 1 0.000005528 -0.000002005 -0.000006808 10 1 -0.000003687 -0.000003441 -0.000068940 11 1 -0.000003687 0.000003418 -0.000068940 12 1 0.000005528 0.000002003 -0.000006807 13 1 0.000011474 -0.000027643 0.000088552 14 1 0.000011476 0.000027672 0.000088544 15 16 -0.000186656 0.000000020 0.000087332 16 1 0.000011470 -0.000041705 0.000064004 17 1 0.000011472 0.000041724 0.000063991 18 8 0.000641008 -0.000000122 -0.000653667 19 8 -0.001028909 -0.000000017 -0.000254155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028909 RMS 0.000246108 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017273582 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34029 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732132 -0.710196 -0.184612 2 6 0 0.732174 0.710093 -0.184844 3 6 0 1.935791 1.409638 -0.154526 4 6 0 3.143862 0.697629 -0.115301 5 6 0 3.143821 -0.697852 -0.115073 6 6 0 1.935708 -1.409802 -0.154066 7 6 0 -0.618062 -1.343244 -0.177098 8 6 0 -0.617983 1.343222 -0.177538 9 1 0 1.941672 2.498000 -0.153547 10 1 0 4.086844 1.242201 -0.081732 11 1 0 4.086771 -1.242468 -0.081326 12 1 0 1.941525 -2.498164 -0.152730 13 1 0 -0.838138 -1.850037 -1.139154 14 1 0 -0.838029 1.849713 -1.139760 15 16 0 -1.738710 0.000077 0.155680 16 1 0 -0.690148 2.152847 0.576910 17 1 0 -0.690274 -2.152618 0.577615 18 8 0 -2.803418 -0.000052 -0.823417 19 8 0 -2.081247 0.000317 1.560243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280309 3.817347 8 C 2.457516 1.491251 2.554741 3.817347 4.280309 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907807 3.414690 2.165193 13 H 2.162437 3.151325 4.391999 4.836858 4.269926 14 H 3.151325 2.162437 2.976312 4.269926 4.836858 15 S 2.593327 2.593327 3.947790 4.939587 4.939587 16 H 3.286307 2.164442 2.825405 4.158900 4.827488 17 H 2.164442 3.286307 4.485746 4.827488 4.158900 18 O 3.662306 3.662306 4.989463 6.029786 6.029786 19 O 3.385919 3.385919 4.589468 5.531315 5.531315 6 7 8 9 10 6 C 0.000000 7 C 2.554741 0.000000 8 C 3.755134 2.686465 0.000000 9 H 3.907807 4.616053 2.808188 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808188 4.616053 4.996164 4.312513 13 H 2.976311 1.109426 3.342166 5.253969 5.910628 14 H 4.391998 3.342166 1.109426 3.019872 5.073743 15 S 3.947791 1.780759 1.780759 4.458750 5.961235 16 H 4.485746 3.577202 1.109005 2.753029 4.907417 17 H 2.825405 1.109005 3.577202 5.393513 5.897490 18 O 4.989463 2.645311 2.645311 5.404152 7.040525 19 O 4.589468 2.639018 2.639018 5.035808 6.502592 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073743 3.019872 0.000000 14 H 5.910628 5.253968 3.699750 0.000000 15 S 5.961235 4.458750 2.431162 2.431162 0.000000 16 H 5.897491 5.393513 4.357736 1.749490 2.431324 17 H 4.907417 2.753030 1.749490 4.357735 2.431324 18 O 7.040525 5.404152 2.717436 2.717436 1.446456 19 O 6.502592 5.035809 3.500839 3.500839 1.445727 16 17 18 19 16 H 0.000000 17 H 4.305465 0.000000 18 O 3.325929 3.325929 0.000000 19 O 2.745084 2.745085 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204830 0.6821817 0.6061546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185297388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548468014 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058812 -0.000009006 0.000284724 2 6 0.000058813 0.000009097 0.000284717 3 6 0.000062196 -0.000022298 -0.000072415 4 6 0.000058738 0.000009312 -0.000457331 5 6 0.000058737 -0.000009465 -0.000457330 6 6 0.000062198 0.000022271 -0.000072422 7 6 0.000055997 -0.000036587 0.000560568 8 6 0.000055999 0.000036768 0.000560558 9 1 0.000004933 -0.000001970 -0.000006447 10 1 -0.000004800 -0.000003419 -0.000064771 11 1 -0.000004799 0.000003398 -0.000064774 12 1 0.000004933 0.000001967 -0.000006449 13 1 0.000010962 -0.000024980 0.000085491 14 1 0.000010964 0.000025006 0.000085483 15 16 -0.000171204 0.000000018 0.000082357 16 1 0.000010843 -0.000041056 0.000059168 17 1 0.000010846 0.000041075 0.000059156 18 8 0.000618825 -0.000000118 -0.000606270 19 8 -0.000962991 -0.000000013 -0.000254013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962991 RMS 0.000231889 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 46 Maximum DWI gradient std dev = 0.018485132 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58459 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733107 -0.710140 -0.178428 2 6 0 0.733149 0.710038 -0.178660 3 6 0 1.937037 1.409562 -0.156113 4 6 0 3.145350 0.697642 -0.125226 5 6 0 3.145308 -0.697868 -0.124999 6 6 0 1.936954 -1.409727 -0.155652 7 6 0 -0.616645 -1.343867 -0.164891 8 6 0 -0.616565 1.343849 -0.165331 9 1 0 1.942873 2.497929 -0.155233 10 1 0 4.088545 1.242215 -0.098354 11 1 0 4.088472 -1.242487 -0.097948 12 1 0 1.942726 -2.498094 -0.154417 13 1 0 -0.836347 -1.859511 -1.122396 14 1 0 -0.836237 1.859192 -1.123005 15 16 0 -1.739734 0.000077 0.156258 16 1 0 -0.687555 2.146908 0.596338 17 1 0 -0.687681 -2.146672 0.597042 18 8 0 -2.794070 -0.000054 -0.834055 19 8 0 -2.097158 0.000317 1.557154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491182 2.457775 3.755361 4.280412 3.817224 8 C 2.457775 1.491182 2.554464 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157389 11 H 3.398285 3.882919 3.415468 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162248 3.155398 4.394564 4.836040 4.265887 14 H 3.155398 2.162248 2.971211 4.265887 4.836040 15 S 2.594487 2.594487 3.950046 4.942658 4.942658 16 H 3.283484 2.164166 2.828134 4.160791 4.827413 17 H 2.164166 3.283484 4.483657 4.827413 4.160791 18 O 3.657191 3.657191 4.982970 6.022119 6.022119 19 O 3.395202 3.395201 4.603909 5.549824 5.549825 6 7 8 9 10 6 C 0.000000 7 C 2.554464 0.000000 8 C 3.755361 2.687716 0.000000 9 H 3.907660 4.616342 2.807620 0.000000 10 H 3.415468 5.369455 4.706684 2.486757 0.000000 11 H 2.158779 4.706684 5.369455 4.312492 2.484702 12 H 1.088383 2.807620 4.616342 4.996023 4.312492 13 H 2.971211 1.109493 3.350491 5.258017 5.909646 14 H 4.394564 3.350491 1.109493 3.011316 5.067944 15 S 3.950046 1.780632 1.780632 4.460704 5.964609 16 H 4.483658 3.573515 1.109091 2.758120 4.910417 17 H 2.828134 1.109091 3.573514 5.390552 5.897496 18 O 4.982970 2.644767 2.644767 5.398087 7.032416 19 O 4.603910 2.638975 2.638974 5.048979 6.522724 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067943 3.011315 0.000000 14 H 5.909646 5.258017 3.718703 0.000000 15 S 5.964610 4.460705 2.430870 2.430870 0.000000 16 H 5.897496 5.390552 4.362061 1.749580 2.430974 17 H 4.910417 2.758120 1.749580 4.362061 2.430974 18 O 7.032416 5.398087 2.715400 2.715400 1.446494 19 O 6.522725 5.048979 3.496940 3.496940 1.445774 16 17 18 19 16 H 0.000000 17 H 4.293580 0.000000 18 O 3.330597 3.330598 0.000000 19 O 2.741897 2.741898 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212415 0.6815172 0.6055099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801414063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665963084 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055022 -0.000009326 0.000266739 2 6 0.000055022 0.000009409 0.000266740 3 6 0.000055330 -0.000021876 -0.000068508 4 6 0.000048575 0.000009226 -0.000429224 5 6 0.000048574 -0.000009369 -0.000429207 6 6 0.000055330 0.000021851 -0.000068506 7 6 0.000051624 -0.000033667 0.000528800 8 6 0.000051626 0.000033837 0.000528792 9 1 0.000004377 -0.000001936 -0.000006090 10 1 -0.000005819 -0.000003398 -0.000060698 11 1 -0.000005819 0.000003378 -0.000060694 12 1 0.000004377 0.000001934 -0.000006086 13 1 0.000010475 -0.000022339 0.000082396 14 1 0.000010475 0.000022369 0.000082391 15 16 -0.000156753 0.000000018 0.000077468 16 1 0.000010221 -0.000040349 0.000054382 17 1 0.000010222 0.000040364 0.000054365 18 8 0.000595726 -0.000000105 -0.000560227 19 8 -0.000898587 -0.000000022 -0.000252833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898587 RMS 0.000217951 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019812642 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82889 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734063 -0.710086 -0.172263 2 6 0 0.734104 0.709987 -0.172495 3 6 0 1.938208 1.409489 -0.157709 4 6 0 3.146704 0.697655 -0.135137 5 6 0 3.146663 -0.697884 -0.134909 6 6 0 1.938125 -1.409655 -0.157248 7 6 0 -0.615237 -1.344461 -0.152643 8 6 0 -0.615158 1.344448 -0.153083 9 1 0 1.944001 2.497862 -0.156928 10 1 0 4.090065 1.242228 -0.114940 11 1 0 4.089991 -1.242506 -0.114534 12 1 0 1.943854 -2.498027 -0.156111 13 1 0 -0.834588 -1.868961 -1.105482 14 1 0 -0.834478 1.868648 -1.106093 15 16 0 -1.740699 0.000077 0.156832 16 1 0 -0.684966 2.140827 0.615795 17 1 0 -0.685091 -2.140585 0.616496 18 8 0 -2.784532 -0.000056 -0.844594 19 8 0 -2.112983 0.000316 1.553902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819144 2.429384 1.402741 7 C 1.491116 2.458022 3.755576 4.280508 3.817102 8 C 2.458022 1.491116 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.162071 3.159467 4.397148 4.835264 4.261900 14 H 3.159467 2.162071 2.966150 4.261900 4.835264 15 S 2.595589 2.595588 3.952181 4.945561 4.945561 16 H 3.280608 2.163901 2.830937 4.162732 4.827341 17 H 2.163901 3.280607 4.481531 4.827341 4.162732 18 O 3.651942 3.651942 4.976234 6.014124 6.014124 19 O 3.404407 3.404407 4.618174 5.568074 5.568074 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688909 0.000000 9 H 3.907521 4.616618 2.807075 0.000000 10 H 3.415423 5.369566 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369566 4.312473 2.484733 12 H 1.088388 2.807075 4.616618 4.995889 4.312473 13 H 2.966150 1.109557 3.358751 5.262076 5.908712 14 H 4.397147 3.358751 1.109557 3.002794 5.062204 15 S 3.952181 1.780512 1.780512 4.462553 5.967797 16 H 4.481531 3.569677 1.109174 2.763338 4.913488 17 H 2.830937 1.109174 3.569677 5.387532 5.897503 18 O 4.976234 2.644251 2.644251 5.391799 7.023941 19 O 4.618174 2.638933 2.638933 5.061994 6.542567 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062204 3.002793 0.000000 14 H 5.908711 5.262076 3.737609 0.000000 15 S 5.967797 4.462554 2.430592 2.430592 0.000000 16 H 5.897503 5.387532 4.366186 1.749667 2.430644 17 H 4.913488 2.763338 1.749667 4.366186 2.430644 18 O 7.023941 5.391799 2.713512 2.713512 1.446527 19 O 6.542567 5.061995 3.492966 3.492966 1.445821 16 17 18 19 16 H 0.000000 17 H 4.281413 0.000000 18 O 3.335311 3.335311 0.000000 19 O 2.738807 2.738807 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219505 0.6808896 0.6049010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438627291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776259568 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051379 -0.000009639 0.000249215 2 6 0.000051381 0.000009720 0.000249202 3 6 0.000048900 -0.000021472 -0.000064579 4 6 0.000039223 0.000009128 -0.000401652 5 6 0.000039221 -0.000009261 -0.000401661 6 6 0.000048903 0.000021449 -0.000064589 7 6 0.000047364 -0.000030881 0.000497317 8 6 0.000047366 0.000031043 0.000497309 9 1 0.000003857 -0.000001904 -0.000005728 10 1 -0.000006750 -0.000003379 -0.000056706 11 1 -0.000006749 0.000003360 -0.000056713 12 1 0.000003858 0.000001902 -0.000005733 13 1 0.000010009 -0.000019738 0.000079273 14 1 0.000010013 0.000019757 0.000079266 15 16 -0.000143263 0.000000014 0.000072652 16 1 0.000009602 -0.000039580 0.000049637 17 1 0.000009606 0.000039599 0.000049630 18 8 0.000571748 -0.000000102 -0.000515488 19 8 -0.000835666 -0.000000014 -0.000250652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835666 RMS 0.000204283 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021286389 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07319 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734998 -0.710035 -0.166116 2 6 0 0.735039 0.709938 -0.166348 3 6 0 1.939304 1.409421 -0.159313 4 6 0 3.147926 0.697667 -0.145034 5 6 0 3.147885 -0.697900 -0.144806 6 6 0 1.939221 -1.409587 -0.158852 7 6 0 -0.613840 -1.345027 -0.140356 8 6 0 -0.613761 1.345017 -0.140797 9 1 0 1.945054 2.497798 -0.158628 10 1 0 4.091404 1.242240 -0.131490 11 1 0 4.091331 -1.242523 -0.131085 12 1 0 1.944907 -2.497964 -0.157812 13 1 0 -0.832861 -1.878383 -1.088412 14 1 0 -0.832751 1.878075 -1.089027 15 16 0 -1.741605 0.000077 0.157404 16 1 0 -0.682382 2.134606 0.635273 17 1 0 -0.682507 -2.134358 0.635972 18 8 0 -2.774806 -0.000058 -0.855030 19 8 0 -2.128720 0.000316 1.550486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755780 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.161908 3.163530 4.399747 4.834528 4.257966 14 H 3.163529 2.161908 2.961130 4.257966 4.834528 15 S 2.596630 2.596630 3.954194 4.948294 4.948294 16 H 3.277678 2.163645 2.833813 4.164725 4.827272 17 H 2.163645 3.277678 4.479368 4.827272 4.164725 18 O 3.646559 3.646559 4.969254 6.005803 6.005803 19 O 3.413532 3.413532 4.632257 5.586061 5.586062 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755780 2.690044 0.000000 9 H 3.907389 4.616879 2.806556 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158763 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806556 4.616879 4.995762 4.312454 13 H 2.961130 1.109616 3.366940 5.266144 5.907823 14 H 4.399747 3.366940 1.109616 2.994311 5.056527 15 S 3.954194 1.780399 1.780399 4.464296 5.970798 16 H 4.479368 3.565690 1.109254 2.768683 4.916633 17 H 2.833813 1.109254 3.565690 5.384453 5.897511 18 O 4.969254 2.643761 2.643761 5.385290 7.015102 19 O 4.632258 2.638894 2.638894 5.074852 6.562116 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056527 2.994311 0.000000 14 H 5.907823 5.266143 3.756458 0.000000 15 S 5.970798 4.464297 2.430326 2.430326 0.000000 16 H 5.897512 5.384453 4.370105 1.749751 2.430335 17 H 4.916633 2.768684 1.749751 4.370104 2.430335 18 O 7.015102 5.385289 2.711774 2.711774 1.446557 19 O 6.562116 5.074853 3.488917 3.488917 1.445868 16 17 18 19 16 H 0.000000 17 H 4.268964 0.000000 18 O 3.340065 3.340065 0.000000 19 O 2.735819 2.735819 2.490770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226112 0.6802990 0.6043278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2096924838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879482307 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047893 -0.000009963 0.000232093 2 6 0.000047891 0.000010034 0.000232101 3 6 0.000042890 -0.000021098 -0.000060646 4 6 0.000030658 0.000009016 -0.000374651 5 6 0.000030658 -0.000009140 -0.000374625 6 6 0.000042889 0.000021074 -0.000060640 7 6 0.000043213 -0.000028230 0.000466106 8 6 0.000043215 0.000028378 0.000466098 9 1 0.000003375 -0.000001874 -0.000005376 10 1 -0.000007595 -0.000003358 -0.000052811 11 1 -0.000007596 0.000003342 -0.000052804 12 1 0.000003375 0.000001872 -0.000005370 13 1 0.000009569 -0.000017158 0.000076118 14 1 0.000009567 0.000017192 0.000076115 15 16 -0.000130721 0.000000019 0.000067916 16 1 0.000008992 -0.000038758 0.000044954 17 1 0.000008993 0.000038768 0.000044933 18 8 0.000546923 -0.000000091 -0.000472026 19 8 -0.000774190 -0.000000026 -0.000247485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774190 RMS 0.000190873 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022933696 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31749 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735912 -0.709987 -0.159985 2 6 0 0.735954 0.709892 -0.160217 3 6 0 1.940324 1.409356 -0.160925 4 6 0 3.149015 0.697678 -0.154916 5 6 0 3.148974 -0.697914 -0.154688 6 6 0 1.940241 -1.409523 -0.160464 7 6 0 -0.612453 -1.345562 -0.128033 8 6 0 -0.612374 1.345556 -0.128474 9 1 0 1.946034 2.497738 -0.160335 10 1 0 4.092564 1.242251 -0.148007 11 1 0 4.092491 -1.242540 -0.147600 12 1 0 1.945887 -2.497904 -0.159518 13 1 0 -0.831165 -1.887770 -1.071191 14 1 0 -0.831054 1.887469 -1.071809 15 16 0 -1.742452 0.000077 0.157973 16 1 0 -0.679805 2.128245 0.654766 17 1 0 -0.679930 -2.127991 0.655462 18 8 0 -2.764894 -0.000060 -0.865362 19 8 0 -2.144366 0.000316 1.546907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553701 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167583 4.402361 4.833833 4.254085 14 H 3.167583 2.161759 2.956153 4.254086 4.833833 15 S 2.597610 2.597610 3.956085 4.950859 4.950859 16 H 3.274696 2.163399 2.836764 4.166770 4.827208 17 H 2.163399 3.274696 4.477169 4.827208 4.166770 18 O 3.641043 3.641043 4.962032 5.997157 5.997157 19 O 3.422574 3.422574 4.646157 5.603784 5.603784 6 7 8 9 10 6 C 0.000000 7 C 2.553701 0.000000 8 C 3.755972 2.691118 0.000000 9 H 3.907265 4.617126 2.806062 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806062 4.617126 4.995642 4.312437 13 H 2.956153 1.109672 3.375054 5.270216 5.906980 14 H 4.402361 3.375054 1.109672 2.985872 5.050914 15 S 3.956085 1.780293 1.780293 4.465933 5.973612 16 H 4.477169 3.561551 1.109330 2.774157 4.919851 17 H 2.836764 1.109330 3.561551 5.381317 5.897524 18 O 4.962032 2.643299 2.643299 5.378559 7.005902 19 O 4.646157 2.638858 2.638858 5.087550 6.581370 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050914 2.985872 0.000000 14 H 5.906980 5.270216 3.775239 0.000000 15 S 5.973612 4.465933 2.430074 2.430074 0.000000 16 H 5.897524 5.381317 4.373810 1.749831 2.430045 17 H 4.919851 2.774157 1.749831 4.373810 2.430045 18 O 7.005902 5.378559 2.710188 2.710189 1.446582 19 O 6.581370 5.087549 3.484797 3.484796 1.445916 16 17 18 19 16 H 0.000000 17 H 4.256236 0.000000 18 O 3.344856 3.344856 0.000000 19 O 2.732935 2.732935 2.490803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232251 0.6797451 0.6037902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776304603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975749959 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044508 -0.000010198 0.000215399 2 6 0.000044510 0.000010270 0.000215381 3 6 0.000037389 -0.000020742 -0.000056699 4 6 0.000022807 0.000008978 -0.000348118 5 6 0.000022805 -0.000009093 -0.000348136 6 6 0.000037393 0.000020723 -0.000056709 7 6 0.000039172 -0.000025728 0.000435160 8 6 0.000039174 0.000025872 0.000435152 9 1 0.000002928 -0.000001846 -0.000005014 10 1 -0.000008359 -0.000003342 -0.000048982 11 1 -0.000008357 0.000003325 -0.000048990 12 1 0.000002929 0.000001844 -0.000005019 13 1 0.000009144 -0.000014631 0.000072934 14 1 0.000009146 0.000014644 0.000072930 15 16 -0.000119052 0.000000008 0.000063294 16 1 0.000008385 -0.000037870 0.000040306 17 1 0.000008389 0.000037884 0.000040302 18 8 0.000521220 -0.000000085 -0.000429848 19 8 -0.000714131 -0.000000013 -0.000243343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714131 RMS 0.000177710 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 = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024784955 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56179 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736805 -0.709942 -0.153870 2 6 0 0.736847 0.709848 -0.154102 3 6 0 1.941269 1.409295 -0.162542 4 6 0 3.149972 0.697689 -0.164783 5 6 0 3.149930 -0.697929 -0.164556 6 6 0 1.941186 -1.409463 -0.162082 7 6 0 -0.611077 -1.346066 -0.115676 8 6 0 -0.610997 1.346064 -0.116116 9 1 0 1.946939 2.497681 -0.162046 10 1 0 4.093545 1.242261 -0.164489 11 1 0 4.093472 -1.242556 -0.164083 12 1 0 1.946792 -2.497848 -0.161230 13 1 0 -0.829499 -1.897120 -1.053822 14 1 0 -0.829387 1.896823 -1.054443 15 16 0 -1.743241 0.000077 0.158539 16 1 0 -0.677237 2.121745 0.674266 17 1 0 -0.677362 -2.121484 0.674961 18 8 0 -2.754796 -0.000062 -0.875588 19 8 0 -2.159917 0.000316 1.543166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414544 10 H 3.883158 3.398675 2.158749 1.089445 2.157486 11 H 3.398675 3.883158 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.161623 3.171627 4.404987 4.833178 4.250260 14 H 3.171626 2.161623 2.951221 4.250260 4.833177 15 S 2.598529 2.598529 3.957853 4.953254 4.953254 16 H 3.271662 2.163164 2.839790 4.168869 4.827152 17 H 2.163164 3.271662 4.474935 4.827151 4.168869 18 O 3.635393 3.635393 4.954569 5.988187 5.988187 19 O 3.431529 3.431529 4.659870 5.621240 5.621240 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692130 0.000000 9 H 3.907148 4.617357 2.805597 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088400 2.805597 4.617357 4.995529 4.312421 13 H 2.951221 1.109723 3.383086 5.274291 5.906182 14 H 4.404987 3.383086 1.109723 2.977481 5.045367 15 S 3.957853 1.780194 1.780194 4.467463 5.976239 16 H 4.474935 3.557260 1.109402 2.779757 4.923146 17 H 2.839790 1.109402 3.557260 5.378125 5.897543 18 O 4.954569 2.642863 2.642863 5.371609 6.996342 19 O 4.659871 2.638827 2.638827 5.100083 6.600326 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045367 2.977480 0.000000 14 H 5.906182 5.274290 3.793943 0.000000 15 S 5.976239 4.467464 2.429835 2.429835 0.000000 16 H 5.897543 5.378125 4.377299 1.749907 2.429776 17 H 4.923146 2.779757 1.749907 4.377298 2.429776 18 O 6.996342 5.371608 2.708757 2.708756 1.446604 19 O 6.600326 5.100084 3.480606 3.480606 1.445964 16 17 18 19 16 H 0.000000 17 H 4.243229 0.000000 18 O 3.349681 3.349681 0.000000 19 O 2.730162 2.730162 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237930 0.6792279 0.6032883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476730672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065174756 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041288 -0.000010454 0.000199046 2 6 0.000041286 0.000010513 0.000199068 3 6 0.000032282 -0.000020412 -0.000052761 4 6 0.000015705 0.000008916 -0.000322111 5 6 0.000015703 -0.000009022 -0.000322087 6 6 0.000032281 0.000020392 -0.000052761 7 6 0.000035224 -0.000023365 0.000404471 8 6 0.000035224 0.000023493 0.000404460 9 1 0.000002516 -0.000001819 -0.000004667 10 1 -0.000009041 -0.000003323 -0.000045244 11 1 -0.000009042 0.000003310 -0.000045238 12 1 0.000002516 0.000001818 -0.000004659 13 1 0.000008743 -0.000012123 0.000069718 14 1 0.000008742 0.000012154 0.000069714 15 16 -0.000108311 0.000000022 0.000058769 16 1 0.000007789 -0.000036929 0.000035727 17 1 0.000007789 0.000036938 0.000035706 18 8 0.000494736 -0.000000079 -0.000388848 19 8 -0.000655431 -0.000000029 -0.000238303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655431 RMS 0.000164781 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026894139 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80609 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737677 -0.709899 -0.147769 2 6 0 0.737719 0.709807 -0.148001 3 6 0 1.942138 1.409239 -0.164166 4 6 0 3.150796 0.697699 -0.174637 5 6 0 3.150755 -0.697942 -0.174409 6 6 0 1.942055 -1.409407 -0.163705 7 6 0 -0.609712 -1.346538 -0.103286 8 6 0 -0.609632 1.346540 -0.103726 9 1 0 1.947770 2.497628 -0.163762 10 1 0 4.094348 1.242270 -0.180940 11 1 0 4.094275 -1.242570 -0.180533 12 1 0 1.947623 -2.497796 -0.162945 13 1 0 -0.827861 -1.906424 -1.036308 14 1 0 -0.827749 1.906134 -1.036931 15 16 0 -1.743971 0.000077 0.159101 16 1 0 -0.674679 2.115106 0.693770 17 1 0 -0.674803 -2.114840 0.694462 18 8 0 -2.744515 -0.000064 -0.885707 19 8 0 -2.175371 0.000316 1.539261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793779 2.413254 1.402587 0.000000 5 C 2.413254 2.793779 2.429211 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429211 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175657 4.407624 4.832561 4.246491 14 H 3.175657 2.161500 2.946337 4.246491 4.832561 15 S 2.599386 2.599386 3.959499 4.955481 4.955481 16 H 3.268577 2.162940 2.842892 4.171023 4.827102 17 H 2.162940 3.268577 4.472668 4.827103 4.171023 18 O 3.629611 3.629611 4.946865 5.978894 5.978894 19 O 3.440396 3.440396 4.673394 5.638426 5.638426 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756321 2.693079 0.000000 9 H 3.907039 4.617574 2.805159 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805159 4.617574 4.995424 4.312406 13 H 2.946337 1.109771 3.391033 5.278365 5.905427 14 H 4.407624 3.391034 1.109771 2.969141 5.039888 15 S 3.959499 1.780102 1.780102 4.468887 5.978682 16 H 4.472667 3.552816 1.109471 2.785485 4.926518 17 H 2.842892 1.109471 3.552816 5.374877 5.897569 18 O 4.946865 2.642453 2.642453 5.364439 6.986425 19 O 4.673394 2.638800 2.638800 5.112451 6.618982 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039888 2.969141 0.000000 14 H 5.905428 5.278366 3.812558 0.000000 15 S 5.978681 4.468887 2.429610 2.429610 0.000000 16 H 5.897569 5.374877 4.380564 1.749979 2.429528 17 H 4.926518 2.785484 1.749979 4.380564 2.429528 18 O 6.986425 5.364439 2.707480 2.707480 1.446621 19 O 6.618982 5.112451 3.476348 3.476348 1.446011 16 17 18 19 16 H 0.000000 17 H 4.229946 0.000000 18 O 3.354536 3.354536 0.000000 19 O 2.727503 2.727503 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243163 0.6787474 0.6028218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198201540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147862420 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038202 -0.000010676 0.000183083 2 6 0.000038205 0.000010738 0.000183065 3 6 0.000027586 -0.000020102 -0.000048828 4 6 0.000009313 0.000008862 -0.000296518 5 6 0.000009312 -0.000008960 -0.000296536 6 6 0.000027590 0.000020085 -0.000048835 7 6 0.000031389 -0.000021155 0.000374030 8 6 0.000031391 0.000021278 0.000374024 9 1 0.000002137 -0.000001795 -0.000004304 10 1 -0.000009648 -0.000003309 -0.000041563 11 1 -0.000009646 0.000003295 -0.000041571 12 1 0.000002138 0.000001793 -0.000004311 13 1 0.000008358 -0.000009669 0.000066465 14 1 0.000008360 0.000009682 0.000066463 15 16 -0.000098464 0.000000002 0.000054290 16 1 0.000007192 -0.000035924 0.000031185 17 1 0.000007195 0.000035935 0.000031181 18 8 0.000467457 -0.000000068 -0.000349025 19 8 -0.000598068 -0.000000013 -0.000232297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598068 RMS 0.000152077 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029308418 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05039 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738527 -0.709859 -0.141681 2 6 0 0.738569 0.709770 -0.141913 3 6 0 1.942931 1.409186 -0.165794 4 6 0 3.151488 0.697709 -0.184476 5 6 0 3.151447 -0.697955 -0.184248 6 6 0 1.942848 -1.409354 -0.165334 7 6 0 -0.608358 -1.346978 -0.090866 8 6 0 -0.608278 1.346984 -0.091306 9 1 0 1.948527 2.497579 -0.165481 10 1 0 4.094973 1.242279 -0.197358 11 1 0 4.094900 -1.242584 -0.196952 12 1 0 1.948380 -2.497748 -0.164664 13 1 0 -0.826252 -1.915680 -1.018651 14 1 0 -0.826139 1.915394 -1.019279 15 16 0 -1.744642 0.000077 0.159660 16 1 0 -0.672132 2.108332 0.713269 17 1 0 -0.672256 -2.108058 0.713959 18 8 0 -2.734051 -0.000066 -0.895716 19 8 0 -2.190726 0.000316 1.535193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413325 1.402554 0.000000 5 C 2.413325 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816553 8 C 2.459070 1.490839 2.553055 3.816553 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161391 3.179673 4.410269 4.831983 4.242779 14 H 3.179672 2.161391 2.941502 4.242779 4.831983 15 S 2.600181 2.600181 3.961023 4.957540 4.957540 16 H 3.265440 2.162728 2.846070 4.173233 4.827063 17 H 2.162727 3.265440 4.470367 4.827063 4.173233 18 O 3.623696 3.623697 4.938921 5.969282 5.969282 19 O 3.449171 3.449171 4.686726 5.655340 5.655340 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693962 0.000000 9 H 3.906938 4.617775 2.804750 0.000000 10 H 3.415234 5.370001 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370001 4.312392 2.484863 12 H 1.088408 2.804750 4.617775 4.995327 4.312392 13 H 2.941502 1.109814 3.398890 5.282438 5.904716 14 H 4.410269 3.398890 1.109814 2.960859 5.034479 15 S 3.961023 1.780017 1.780017 4.470204 5.980938 16 H 4.470367 3.548220 1.109536 2.791338 4.929967 17 H 2.846070 1.109536 3.548220 5.371575 5.897604 18 O 4.938921 2.642069 2.642069 5.357053 6.976152 19 O 4.686726 2.638780 2.638780 5.124650 6.637335 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034479 2.960858 0.000000 14 H 5.904716 5.282438 3.831074 0.000000 15 S 5.980938 4.470204 2.429400 2.429399 0.000000 16 H 5.897604 5.371575 4.383602 1.750047 2.429299 17 H 4.929968 2.791339 1.750047 4.383602 2.429299 18 O 6.976152 5.357053 2.706360 2.706360 1.446634 19 O 6.637335 5.124650 3.472024 3.472024 1.446058 16 17 18 19 16 H 0.000000 17 H 4.216390 0.000000 18 O 3.359417 3.359417 0.000000 19 O 2.724962 2.724962 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247959 0.6783034 0.6023908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940699353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223911902 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035294 -0.000010946 0.000167405 2 6 0.000035294 0.000010996 0.000167412 3 6 0.000023239 -0.000019817 -0.000044894 4 6 0.000003644 0.000008757 -0.000271398 5 6 0.000003644 -0.000008846 -0.000271372 6 6 0.000023238 0.000019801 -0.000044900 7 6 0.000027643 -0.000019088 0.000343824 8 6 0.000027643 0.000019197 0.000343819 9 1 0.000001794 -0.000001772 -0.000003957 10 1 -0.000010177 -0.000003293 -0.000037967 11 1 -0.000010179 0.000003282 -0.000037960 12 1 0.000001793 0.000001770 -0.000003950 13 1 0.000007992 -0.000007241 0.000063181 14 1 0.000007991 0.000007270 0.000063179 15 16 -0.000089451 0.000000021 0.000049884 16 1 0.000006606 -0.000034862 0.000026712 17 1 0.000006607 0.000034869 0.000026694 18 8 0.000439383 -0.000000066 -0.000310343 19 8 -0.000541998 -0.000000030 -0.000225370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541998 RMS 0.000139584 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032104362 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29470 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739355 -0.709823 -0.135606 2 6 0 0.739397 0.709735 -0.135838 3 6 0 1.943648 1.409137 -0.167427 4 6 0 3.152048 0.697718 -0.194301 5 6 0 3.152007 -0.697967 -0.194073 6 6 0 1.943565 -1.409306 -0.166965 7 6 0 -0.607015 -1.347384 -0.078418 8 6 0 -0.606936 1.347394 -0.078858 9 1 0 1.949209 2.497534 -0.167202 10 1 0 4.095420 1.242286 -0.213747 11 1 0 4.095347 -1.242597 -0.213340 12 1 0 1.949062 -2.497703 -0.166385 13 1 0 -0.824670 -1.924880 -1.000858 14 1 0 -0.824557 1.924602 -1.001487 15 16 0 -1.745254 0.000078 0.160215 16 1 0 -0.669599 2.101421 0.732758 17 1 0 -0.669723 -2.101142 0.733445 18 8 0 -2.723408 -0.000068 -0.905614 19 8 0 -2.205979 0.000315 1.530963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413389 1.402523 0.000000 5 C 2.413389 2.793869 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459240 3.756622 4.280937 3.816460 8 C 2.459240 1.490794 2.552868 3.816460 4.280937 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.161296 3.183671 4.412920 4.831443 4.239125 14 H 3.183671 2.161296 2.936718 4.239125 4.831443 15 S 2.600913 2.600913 3.962423 4.959430 4.959430 16 H 3.262254 2.162526 2.849324 4.175501 4.827034 17 H 2.162526 3.262254 4.468035 4.827034 4.175501 18 O 3.617650 3.617650 4.930739 5.959350 5.959350 19 O 3.457852 3.457852 4.699863 5.671981 5.671981 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694778 0.000000 9 H 3.906844 4.617960 2.804372 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804372 4.617960 4.995237 4.312379 13 H 2.936719 1.109852 3.406651 5.286505 5.904047 14 H 4.412920 3.406651 1.109852 2.952636 5.029141 15 S 3.962423 1.779940 1.779940 4.471414 5.983010 16 H 4.468035 3.543470 1.109597 2.797318 4.933497 17 H 2.849324 1.109597 3.543470 5.368220 5.897650 18 O 4.930739 2.641710 2.641710 5.349450 6.965525 19 O 4.699863 2.638766 2.638766 5.136678 6.655385 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029141 2.952636 0.000000 14 H 5.904047 5.286505 3.849482 0.000000 15 S 5.983010 4.471414 2.429203 2.429204 0.000000 16 H 5.897650 5.368220 4.386408 1.750110 2.429091 17 H 4.933497 2.797318 1.750110 4.386408 2.429091 18 O 6.965525 5.349450 2.705399 2.705399 1.446644 19 O 6.655384 5.136677 3.467638 3.467638 1.446105 16 17 18 19 16 H 0.000000 17 H 4.202564 0.000000 18 O 3.364320 3.364320 0.000000 19 O 2.722544 2.722544 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252328 0.6778958 0.6019951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704194891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293415277 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032510 -0.000011168 0.000152057 2 6 0.000032511 0.000011218 0.000152049 3 6 0.000019312 -0.000019554 -0.000040984 4 6 -0.000001363 0.000008682 -0.000246641 5 6 -0.000001364 -0.000008762 -0.000246657 6 6 0.000019316 0.000019539 -0.000040989 7 6 0.000023991 -0.000017171 0.000313835 8 6 0.000023993 0.000017275 0.000313830 9 1 0.000001480 -0.000001751 -0.000003595 10 1 -0.000010638 -0.000003280 -0.000034413 11 1 -0.000010636 0.000003268 -0.000034420 12 1 0.000001481 0.000001750 -0.000003602 13 1 0.000007639 -0.000004871 0.000059860 14 1 0.000007641 0.000004882 0.000059859 15 16 -0.000081314 0.000000000 0.000045617 16 1 0.000006022 -0.000033740 0.000022279 17 1 0.000006026 0.000033748 0.000022276 18 8 0.000410543 -0.000000054 -0.000272756 19 8 -0.000487149 -0.000000012 -0.000217607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487149 RMS 0.000127297 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035387502 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53900 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740161 -0.709789 -0.129541 2 6 0 0.740203 0.709703 -0.129773 3 6 0 1.944287 1.409093 -0.169061 4 6 0 3.152476 0.697725 -0.204112 5 6 0 3.152435 -0.697978 -0.203884 6 6 0 1.944205 -1.409262 -0.168600 7 6 0 -0.605685 -1.347756 -0.065944 8 6 0 -0.605605 1.347770 -0.066385 9 1 0 1.949816 2.497492 -0.168924 10 1 0 4.095691 1.242293 -0.230106 11 1 0 4.095618 -1.242609 -0.229700 12 1 0 1.949669 -2.497662 -0.168108 13 1 0 -0.823114 -1.934023 -0.982930 14 1 0 -0.823000 1.933749 -0.983563 15 16 0 -1.745808 0.000078 0.160766 16 1 0 -0.667081 2.094378 0.752229 17 1 0 -0.667204 -2.094092 0.752915 18 8 0 -2.712586 -0.000070 -0.915400 19 8 0 -2.221128 0.000315 1.526571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756755 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187651 4.415576 4.830939 4.235529 14 H 3.187651 2.161215 2.931988 4.235529 4.830939 15 S 2.601582 2.601582 3.963699 4.961152 4.961152 16 H 3.259018 2.162337 2.852654 4.177827 4.827018 17 H 2.162336 3.259018 4.465672 4.827018 4.177827 18 O 3.611473 3.611473 4.922320 5.949101 5.949101 19 O 3.466437 3.466437 4.712802 5.688344 5.688345 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756755 2.695526 0.000000 9 H 3.906759 4.618130 2.804025 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804025 4.618130 4.995155 4.312368 13 H 2.931988 1.109887 3.414312 5.290564 5.903419 14 H 4.415576 3.414312 1.109887 2.944478 5.023876 15 S 3.963699 1.779869 1.779869 4.472517 5.984896 16 H 4.465672 3.538567 1.109653 2.803422 4.937107 17 H 2.852654 1.109654 3.538567 5.364814 5.897708 18 O 4.922320 2.641376 2.641376 5.341633 6.954547 19 O 4.712802 2.638760 2.638760 5.148531 6.673126 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023876 2.944478 0.000000 14 H 5.903419 5.290564 3.867772 0.000000 15 S 5.984896 4.472517 2.429022 2.429022 0.000000 16 H 5.897708 5.364814 4.388979 1.750168 2.428903 17 H 4.937107 2.803422 1.750168 4.388978 2.428903 18 O 6.954547 5.341633 2.704596 2.704596 1.446649 19 O 6.673127 5.148531 3.463192 3.463192 1.446151 16 17 18 19 16 H 0.000000 17 H 4.188470 0.000000 18 O 3.369242 3.369242 0.000000 19 O 2.720251 2.720251 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256280 0.6775246 0.6016347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488710760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356457632 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029869 -0.000011384 0.000136966 2 6 0.000029870 0.000011426 0.000136965 3 6 0.000015767 -0.000019312 -0.000037073 4 6 -0.000005708 0.000008602 -0.000222292 5 6 -0.000005708 -0.000008675 -0.000222272 6 6 0.000015767 0.000019299 -0.000037078 7 6 0.000020437 -0.000015418 0.000284045 8 6 0.000020437 0.000015507 0.000284040 9 1 0.000001201 -0.000001732 -0.000003256 10 1 -0.000011025 -0.000003265 -0.000030932 11 1 -0.000011026 0.000003256 -0.000030929 12 1 0.000001200 0.000001731 -0.000003252 13 1 0.000007302 -0.000002529 0.000056503 14 1 0.000007301 0.000002556 0.000056502 15 16 -0.000073910 0.000000019 0.000041432 16 1 0.000005451 -0.000032560 0.000017916 17 1 0.000005452 0.000032564 0.000017898 18 8 0.000380853 -0.000000052 -0.000236321 19 8 -0.000433532 -0.000000031 -0.000208864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433532 RMS 0.000115200 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039278398 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78330 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740945 -0.709758 -0.123486 2 6 0 0.740986 0.709674 -0.123719 3 6 0 1.944850 1.409052 -0.170698 4 6 0 3.152773 0.697733 -0.213909 5 6 0 3.152732 -0.697988 -0.213680 6 6 0 1.944768 -1.409223 -0.170237 7 6 0 -0.604366 -1.348093 -0.053446 8 6 0 -0.604287 1.348111 -0.053887 9 1 0 1.950349 2.497455 -0.170649 10 1 0 4.095785 1.242299 -0.246438 11 1 0 4.095712 -1.242620 -0.246031 12 1 0 1.950202 -2.497625 -0.169831 13 1 0 -0.821583 -1.943100 -0.964873 14 1 0 -0.821468 1.942833 -0.965508 15 16 0 -1.746303 0.000078 0.161313 16 1 0 -0.664578 2.087202 0.771678 17 1 0 -0.664701 -2.086910 0.772360 18 8 0 -2.701587 -0.000072 -0.925071 19 8 0 -2.236169 0.000315 1.522016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414445 2.164878 13 H 2.161147 3.191610 4.418234 4.830471 4.231994 14 H 3.191610 2.161147 2.927314 4.231994 4.830471 15 S 2.602187 2.602187 3.964852 4.962707 4.962707 16 H 3.255733 2.162159 2.856060 4.180213 4.827015 17 H 2.162159 3.255733 4.463281 4.827015 4.180213 18 O 3.605166 3.605166 4.913664 5.938537 5.938537 19 O 3.474922 3.474922 4.725542 5.704430 5.704430 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696204 0.000000 9 H 3.906681 4.618283 2.803709 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803709 4.618283 4.995080 4.312357 13 H 2.927314 1.109917 3.421869 5.294613 5.902831 14 H 4.418235 3.421869 1.109917 2.936388 5.018684 15 S 3.964852 1.779805 1.779805 4.473513 5.986598 16 H 4.463281 3.533512 1.109706 2.809650 4.940797 17 H 2.856060 1.109706 3.533512 5.361358 5.897780 18 O 4.913664 2.641066 2.641066 5.333601 6.943219 19 O 4.725542 2.638762 2.638762 5.160208 6.690560 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018684 2.936389 0.000000 14 H 5.902832 5.294613 3.885934 0.000000 15 S 5.986598 4.473513 2.428856 2.428857 0.000000 16 H 5.897780 5.361357 4.391309 1.750221 2.428736 17 H 4.940797 2.809650 1.750221 4.391309 2.428736 18 O 6.943220 5.333601 2.703953 2.703953 1.446651 19 O 6.690559 5.160208 3.458690 3.458689 1.446196 16 17 18 19 16 H 0.000000 17 H 4.174112 0.000000 18 O 3.374177 3.374177 0.000000 19 O 2.718087 2.718088 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259822 0.6771898 0.6013096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294215926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413116824 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027361 -0.000011587 0.000122118 2 6 0.000027362 0.000011627 0.000122113 3 6 0.000012599 -0.000019096 -0.000033173 4 6 -0.000009409 0.000008532 -0.000198257 5 6 -0.000009410 -0.000008595 -0.000198271 6 6 0.000012602 0.000019085 -0.000033181 7 6 0.000016974 -0.000013816 0.000254443 8 6 0.000016976 0.000013900 0.000254441 9 1 0.000000951 -0.000001715 -0.000002900 10 1 -0.000011345 -0.000003255 -0.000027496 11 1 -0.000011343 0.000003247 -0.000027500 12 1 0.000000953 0.000001714 -0.000002905 13 1 0.000006976 -0.000000249 0.000053109 14 1 0.000006977 0.000000257 0.000053109 15 16 -0.000067275 -0.000000002 0.000037317 16 1 0.000004884 -0.000031320 0.000013592 17 1 0.000004887 0.000031326 0.000013590 18 8 0.000350366 -0.000000040 -0.000200943 19 8 -0.000381086 -0.000000012 -0.000199206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381086 RMS 0.000103290 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 21 Maximum DWI gradient std dev = 0.043992609 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02760 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741706 -0.709730 -0.117440 2 6 0 0.741747 0.709648 -0.117672 3 6 0 1.945337 1.409016 -0.172336 4 6 0 3.152938 0.697739 -0.223692 5 6 0 3.152897 -0.697997 -0.223464 6 6 0 1.945254 -1.409187 -0.171875 7 6 0 -0.603059 -1.348395 -0.040928 8 6 0 -0.602980 1.348417 -0.041369 9 1 0 1.950807 2.497421 -0.172372 10 1 0 4.095703 1.242304 -0.262742 11 1 0 4.095630 -1.242630 -0.262336 12 1 0 1.950660 -2.497592 -0.171555 13 1 0 -0.820076 -1.952110 -0.946689 14 1 0 -0.819961 1.951848 -0.947328 15 16 0 -1.746739 0.000078 0.161856 16 1 0 -0.662095 2.079896 0.791097 17 1 0 -0.662217 -2.079598 0.791778 18 8 0 -2.690414 -0.000074 -0.934626 19 8 0 -2.251100 0.000315 1.517300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195547 4.420894 4.830038 4.228519 14 H 3.195547 2.161093 2.922696 4.228519 4.830038 15 S 2.602728 2.602728 3.965881 4.964093 4.964093 16 H 3.252401 2.161993 2.859542 4.182659 4.827027 17 H 2.161993 3.252401 4.460861 4.827027 4.182659 18 O 3.598729 3.598729 4.904773 5.927658 5.927658 19 O 3.483306 3.483306 4.738078 5.720234 5.720235 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696812 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.922696 1.109942 3.429317 5.298650 5.902283 14 H 4.420893 3.429317 1.109942 2.928372 5.013568 15 S 3.965881 1.779748 1.779748 4.474402 5.988116 16 H 4.460861 3.528304 1.109755 2.816000 4.944570 17 H 2.859542 1.109755 3.528304 5.357852 5.897868 18 O 4.904773 2.640779 2.640779 5.325358 6.931544 19 O 4.738079 2.638774 2.638774 5.171707 6.707681 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013568 2.928372 0.000000 14 H 5.902283 5.298649 3.903959 0.000000 15 S 5.988116 4.474402 2.428706 2.428706 0.000000 16 H 5.897868 5.357853 4.393397 1.750269 2.428588 17 H 4.944570 2.816000 1.750269 4.393397 2.428588 18 O 6.931544 5.325358 2.703471 2.703471 1.446649 19 O 6.707681 5.171707 3.454133 3.454133 1.446239 16 17 18 19 16 H 0.000000 17 H 4.159494 0.000000 18 O 3.379123 3.379123 0.000000 19 O 2.716057 2.716057 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262963 0.6768911 0.6010196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120694657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463463489 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024987 -0.000011767 0.000107494 2 6 0.000024986 0.000011799 0.000107487 3 6 0.000009817 -0.000018900 -0.000029296 4 6 -0.000012485 0.000008463 -0.000174568 5 6 -0.000012485 -0.000008520 -0.000174551 6 6 0.000009814 0.000018890 -0.000029299 7 6 0.000013597 -0.000012375 0.000225013 8 6 0.000013596 0.000012445 0.000225005 9 1 0.000000735 -0.000001699 -0.000002559 10 1 -0.000011595 -0.000003244 -0.000024114 11 1 -0.000011597 0.000003237 -0.000024112 12 1 0.000000733 0.000001698 -0.000002556 13 1 0.000006664 0.000002001 0.000049676 14 1 0.000006663 -0.000001977 0.000049677 15 16 -0.000061421 0.000000017 0.000033282 16 1 0.000004329 -0.000030022 0.000009339 17 1 0.000004330 0.000030024 0.000009321 18 8 0.000319088 -0.000000041 -0.000166592 19 8 -0.000329756 -0.000000030 -0.000188646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329756 RMS 0.000091564 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049822339 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27191 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742444 -0.709706 -0.111401 2 6 0 0.742486 0.709626 -0.111634 3 6 0 1.945746 1.408984 -0.173973 4 6 0 3.152972 0.697744 -0.233462 5 6 0 3.152931 -0.698006 -0.233233 6 6 0 1.945663 -1.409156 -0.173512 7 6 0 -0.601765 -1.348661 -0.028390 8 6 0 -0.601686 1.348687 -0.028831 9 1 0 1.951190 2.497391 -0.174094 10 1 0 4.095445 1.242307 -0.279021 11 1 0 4.095372 -1.242640 -0.278614 12 1 0 1.951043 -2.497563 -0.173277 13 1 0 -0.818593 -1.961046 -0.928384 14 1 0 -0.818478 1.960790 -0.929025 15 16 0 -1.747117 0.000078 0.162394 16 1 0 -0.659631 2.072463 0.810482 17 1 0 -0.659753 -2.072159 0.811160 18 8 0 -2.679067 -0.000076 -0.944063 19 8 0 -2.265919 0.000314 1.512423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413593 1.402426 0.000000 5 C 2.413593 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459774 3.757076 4.281108 3.816158 8 C 2.459774 1.490656 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199458 4.423551 4.829639 4.225105 14 H 3.199459 2.161053 2.918137 4.225105 4.829639 15 S 2.603204 2.603204 3.966786 4.965311 4.965311 16 H 3.249022 2.161840 2.863100 4.185166 4.827056 17 H 2.161840 3.249022 4.458415 4.827056 4.185166 18 O 3.592163 3.592163 4.895649 5.916467 5.916467 19 O 3.491587 3.491587 4.750410 5.735756 5.735756 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697349 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.918137 1.109963 3.436652 5.302670 5.901772 14 H 4.423552 3.436652 1.109963 2.920431 5.008528 15 S 3.966786 1.779698 1.779698 4.475184 5.989450 16 H 4.458415 3.522946 1.109799 2.822470 4.948426 17 H 2.863100 1.109799 3.522946 5.354301 5.897973 18 O 4.895649 2.640515 2.640515 5.316904 6.919523 19 O 4.750410 2.638796 2.638796 5.183024 6.724490 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008528 2.920431 0.000000 14 H 5.901772 5.302670 3.921836 0.000000 15 S 5.989450 4.475184 2.428572 2.428572 0.000000 16 H 5.897972 5.354300 4.395238 1.750311 2.428461 17 H 4.948426 2.822470 1.750311 4.395238 2.428461 18 O 6.919523 5.316904 2.703149 2.703149 1.446644 19 O 6.724489 5.183024 3.449525 3.449525 1.446282 16 17 18 19 16 H 0.000000 17 H 4.144622 0.000000 18 O 3.384075 3.384075 0.000000 19 O 2.714163 2.714163 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265709 0.6766288 0.6007649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968164779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507560868 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000022750 -0.000011946 0.000093069 2 6 0.000022753 0.000011977 0.000093068 3 6 0.000007385 -0.000018728 -0.000025430 4 6 -0.000014931 0.000008391 -0.000151137 5 6 -0.000014932 -0.000008438 -0.000151148 6 6 0.000007389 0.000018719 -0.000025444 7 6 0.000010312 -0.000011108 0.000195720 8 6 0.000010314 0.000011173 0.000195716 9 1 0.000000543 -0.000001686 -0.000002222 10 1 -0.000011785 -0.000003236 -0.000020765 11 1 -0.000011784 0.000003229 -0.000020768 12 1 0.000000545 0.000001685 -0.000002225 13 1 0.000006355 0.000004188 0.000046204 14 1 0.000006355 -0.000004180 0.000046205 15 16 -0.000056243 -0.000000006 0.000029239 16 1 0.000003783 -0.000028665 0.000005126 17 1 0.000003785 0.000028667 0.000005123 18 8 0.000286964 -0.000000026 -0.000133278 19 8 -0.000279559 -0.000000009 -0.000177056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286964 RMS 0.000080024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057223738 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51621 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743159 -0.709685 -0.105369 2 6 0 0.743201 0.709606 -0.105601 3 6 0 1.946077 1.408957 -0.175610 4 6 0 3.152875 0.697748 -0.243218 5 6 0 3.152834 -0.698013 -0.242990 6 6 0 1.945994 -1.409129 -0.175149 7 6 0 -0.600484 -1.348891 -0.015835 8 6 0 -0.600405 1.348922 -0.016277 9 1 0 1.951498 2.497366 -0.175815 10 1 0 4.095011 1.242311 -0.295275 11 1 0 4.094938 -1.242648 -0.294868 12 1 0 1.951351 -2.497538 -0.174998 13 1 0 -0.817133 -1.969904 -0.909961 14 1 0 -0.817017 1.969654 -0.910606 15 16 0 -1.747436 0.000078 0.162928 16 1 0 -0.657188 2.064904 0.829825 17 1 0 -0.657309 -2.064594 0.830501 18 8 0 -2.667549 -0.000078 -0.953381 19 8 0 -2.280623 0.000314 1.507384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203344 4.426206 4.829273 4.221752 14 H 3.203344 2.161026 2.913639 4.221752 4.829273 15 S 2.603615 2.603615 3.967567 4.966362 4.966362 16 H 3.245598 2.161699 2.866733 4.187734 4.827102 17 H 2.161699 3.245597 4.455944 4.827102 4.187734 18 O 3.585470 3.585470 4.886292 5.904966 5.904966 19 O 3.499761 3.499761 4.762535 5.750993 5.750993 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.913639 1.109980 3.443871 5.306674 5.901298 14 H 4.426206 3.443871 1.109980 2.912571 5.003567 15 S 3.967567 1.779656 1.779656 4.475858 5.990599 16 H 4.455944 3.517436 1.109840 2.829059 4.952364 17 H 2.866733 1.109840 3.517436 5.350703 5.898096 18 O 4.886292 2.640274 2.640274 5.308241 6.907159 19 O 4.762535 2.638829 2.638829 5.194157 6.740982 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003567 2.912571 0.000000 14 H 5.901298 5.306673 3.939558 0.000000 15 S 5.990599 4.475858 2.428453 2.428453 0.000000 16 H 5.898096 5.350703 4.396830 1.750348 2.428353 17 H 4.952364 2.829060 1.750348 4.396830 2.428353 18 O 6.907159 5.308241 2.702987 2.702987 1.446635 19 O 6.740982 5.194158 3.444869 3.444869 1.446323 16 17 18 19 16 H 0.000000 17 H 4.129498 0.000000 18 O 3.389030 3.389030 0.000000 19 O 2.712409 2.712409 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268065 0.6764025 0.6005452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836563333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545464700 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000020631 -0.000012081 0.000078808 2 6 0.000020630 0.000012102 0.000078802 3 6 0.000005352 -0.000018578 -0.000021597 4 6 -0.000016788 0.000008347 -0.000127988 5 6 -0.000016787 -0.000008389 -0.000127974 6 6 0.000005350 0.000018572 -0.000021591 7 6 0.000007098 -0.000009992 0.000166566 8 6 0.000007098 0.000010046 0.000166563 9 1 0.000000386 -0.000001674 -0.000001886 10 1 -0.000011905 -0.000003227 -0.000017461 11 1 -0.000011907 0.000003222 -0.000017461 12 1 0.000000384 0.000001674 -0.000001885 13 1 0.000006061 0.000006341 0.000042690 14 1 0.000006060 -0.000006319 0.000042693 15 16 -0.000051850 0.000000019 0.000025354 16 1 0.000003246 -0.000027253 0.000000979 17 1 0.000003247 0.000027251 0.000000963 18 8 0.000254047 -0.000000029 -0.000100910 19 8 -0.000230353 -0.000000031 -0.000164667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254047 RMS 0.000068692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066983491 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76052 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697400 -0.732799 -0.667092 2 6 0 0.697516 0.732632 -0.667306 3 6 0 1.846493 1.414138 -0.077608 4 6 0 2.896089 0.725044 0.426514 5 6 0 2.896014 -0.725301 0.426613 6 6 0 1.846327 -1.414357 -0.077369 7 6 0 -0.429406 -1.421954 -1.023303 8 6 0 -0.429168 1.421907 -1.023760 9 1 0 1.828466 2.504019 -0.077852 10 1 0 3.763735 1.231270 0.848506 11 1 0 3.763634 -1.231560 0.848623 12 1 0 1.828216 -2.504236 -0.077538 13 1 0 -1.142362 -1.089396 -1.772203 14 1 0 -1.142087 1.089218 -1.772646 15 16 0 -1.775508 0.000452 0.359262 16 1 0 -0.543559 2.475967 -0.798786 17 1 0 -0.544066 -2.475896 -0.797892 18 8 0 -3.084172 -0.000825 -0.202412 19 8 0 -1.377347 0.000479 1.724230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465430 0.000000 3 C 2.505443 1.460254 0.000000 4 C 2.855786 2.455651 1.353012 0.000000 5 C 2.455637 2.855804 2.435761 1.450345 0.000000 6 C 1.460250 2.505465 2.828495 2.435762 1.353010 7 C 1.368032 2.457423 3.757322 4.215505 3.694049 8 C 2.457462 1.368056 2.464528 3.694083 4.215556 9 H 3.479009 2.182731 1.090030 2.135171 3.438408 10 H 3.944238 3.456591 2.137041 1.089565 2.181537 11 H 3.456580 3.944257 3.396034 2.181539 1.089567 12 H 2.182730 3.479025 3.918416 3.438411 2.135174 13 H 2.175582 2.815268 4.251187 4.943242 4.612574 14 H 2.815263 2.175562 3.451135 4.612568 4.943225 15 S 2.776027 2.775928 3.912576 4.727935 4.728040 16 H 3.442891 2.144009 2.712919 4.049478 4.855963 17 H 2.144000 3.442852 4.622332 4.855909 4.049462 18 O 3.879691 3.880110 5.131194 6.056893 6.056663 19 O 3.249722 3.249701 3.954516 4.524524 4.524620 6 7 8 9 10 6 C 0.000000 7 C 2.464511 0.000000 8 C 3.757383 2.843860 0.000000 9 H 3.918417 4.626567 2.676307 0.000000 10 H 3.396033 5.303366 4.595885 2.494653 0.000000 11 H 2.137040 4.595861 5.303423 4.307875 2.462830 12 H 1.090029 2.676315 4.626631 5.008255 4.307876 13 H 3.451135 1.086164 2.715778 4.960773 6.026889 14 H 4.251173 2.715771 1.086169 3.701103 5.563964 15 S 3.912802 2.397230 2.397064 4.409937 5.695391 16 H 4.622405 3.906050 1.083855 2.479321 4.776570 17 H 2.712932 1.083860 3.906032 5.562996 5.916997 18 O 5.130647 3.121098 3.122151 5.515775 7.036783 19 O 3.954693 3.235869 3.235885 4.448871 5.358401 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.563968 3.701081 0.000000 14 H 6.026869 4.960746 2.178614 0.000000 15 S 5.695561 4.410337 2.476244 2.476220 0.000000 16 H 5.917062 5.563087 3.744051 1.797140 2.997824 17 H 4.776574 2.479402 1.797116 3.744038 2.997958 18 O 7.036464 5.514909 2.723942 2.724982 1.424107 19 O 5.358572 4.449225 3.669890 3.669993 1.421855 16 17 18 19 16 H 0.000000 17 H 4.951864 0.000000 18 O 3.597899 3.596208 0.000000 19 O 3.631646 3.631514 2.573947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899429 0.6992376 0.6531589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4171947654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= -0.014228 0.000000 -0.026970 Rot= 0.999997 0.000026 0.002401 0.000005 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376831370352E-02 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139817 -0.000143344 -0.000156527 2 6 0.000139574 0.000158814 -0.000150041 3 6 -0.000009914 0.000141543 0.000083499 4 6 0.000059981 -0.000020075 0.000116549 5 6 0.000061846 0.000020304 0.000115777 6 6 -0.000005045 -0.000139536 0.000084474 7 6 0.001479106 -0.001524305 -0.002347681 8 6 0.001500613 0.001514683 -0.002359754 9 1 0.000016972 0.000010286 0.000021113 10 1 -0.000000005 -0.000008399 0.000014255 11 1 0.000000001 0.000008610 0.000014427 12 1 0.000014841 -0.000010833 0.000024437 13 1 0.000086724 -0.000109367 0.000232903 14 1 0.000085429 0.000109857 0.000233348 15 16 -0.003908963 -0.000031351 0.004242899 16 1 0.000260160 0.000145434 -0.000374422 17 1 0.000263415 -0.000145672 -0.000380985 18 8 -0.000430901 0.000015251 -0.000398113 19 8 0.000246347 0.000008101 0.000983840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242899 RMS 0.000987901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004064 at pt 20 Maximum DWI gradient std dev = 0.051560560 at pt 21 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696077 -0.734947 -0.668684 2 6 0 0.696202 0.734806 -0.668885 3 6 0 1.847504 1.414699 -0.076588 4 6 0 2.895904 0.725835 0.426973 5 6 0 2.895827 -0.726083 0.427073 6 6 0 1.847326 -1.414898 -0.076343 7 6 0 -0.417923 -1.430226 -1.036324 8 6 0 -0.417653 1.430175 -1.036810 9 1 0 1.829395 2.504674 -0.076543 10 1 0 3.763963 1.230931 0.849503 11 1 0 3.763852 -1.231215 0.849632 12 1 0 1.829085 -2.504871 -0.076145 13 1 0 -1.147742 -1.088771 -1.764021 14 1 0 -1.147461 1.088602 -1.764463 15 16 0 -1.784010 0.000375 0.368525 16 1 0 -0.527086 2.486716 -0.821872 17 1 0 -0.527528 -2.486690 -0.821081 18 8 0 -3.086200 -0.000747 -0.204105 19 8 0 -1.376374 0.000516 1.728709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469753 0.000000 3 C 2.509450 1.462384 0.000000 4 C 2.858948 2.457574 1.351758 0.000000 5 C 2.457572 2.858963 2.436310 1.451918 0.000000 6 C 1.462387 2.509466 2.829598 2.436304 1.351757 7 C 1.363660 2.462448 3.761230 4.215600 3.690297 8 C 2.462451 1.363665 2.460325 3.690314 4.215632 9 H 3.482842 2.183444 1.090126 2.134301 3.439288 10 H 3.947340 3.458727 2.136406 1.089578 2.182203 11 H 3.458729 3.947354 3.395753 2.182205 1.089578 12 H 2.183447 3.482854 3.919614 3.439286 2.134304 13 H 2.173620 2.815118 4.252798 4.944120 4.613338 14 H 2.815084 2.173605 3.453270 4.613328 4.944097 15 S 2.786994 2.786945 3.922541 4.736169 4.736248 16 H 3.449451 2.142202 2.709860 4.046872 4.857806 17 H 2.142204 3.449451 4.627730 4.857761 4.046849 18 O 3.880787 3.881189 5.134314 6.059022 6.058808 19 O 3.253222 3.253185 3.956311 4.524706 4.524810 6 7 8 9 10 6 C 0.000000 7 C 2.460316 0.000000 8 C 3.761259 2.860401 0.000000 9 H 3.919614 4.631961 2.669436 0.000000 10 H 3.395747 5.303420 4.591708 2.494501 0.000000 11 H 2.136408 4.591697 5.303456 4.307760 2.462145 12 H 1.090125 2.669429 4.631986 5.009546 4.307759 13 H 3.453267 1.085711 2.721572 4.962235 6.027965 14 H 4.252766 2.721563 1.085712 3.703513 5.565533 15 S 3.922692 2.426194 2.426155 4.418856 5.703122 16 H 4.627769 3.924327 1.083722 2.471606 4.773215 17 H 2.709854 1.083725 3.924340 5.569842 5.918484 18 O 5.133793 3.139379 3.140395 5.518739 7.039308 19 O 3.956495 3.257462 3.257479 4.450471 5.358170 11 12 13 14 15 11 H 0.000000 12 H 2.494511 0.000000 13 H 5.565539 3.703480 0.000000 14 H 6.027938 4.962187 2.177374 0.000000 15 S 5.703249 4.419100 2.477667 2.477715 0.000000 16 H 5.918537 5.569883 3.749263 1.796682 3.029653 17 H 4.773201 2.471616 1.796657 3.749267 3.029753 18 O 7.039008 5.517883 2.715650 2.716635 1.422536 19 O 5.358345 4.450779 3.665785 3.665867 1.419953 16 17 18 19 16 H 0.000000 17 H 4.973406 0.000000 18 O 3.621903 3.620410 0.000000 19 O 3.661686 3.661715 2.580558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745462 0.6972074 0.6516783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1091684181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000257 0.000000 -0.000268 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318119189643E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.07D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-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 -0.000051707 -0.000356705 -0.000337199 2 6 -0.000050394 0.000357556 -0.000337028 3 6 0.000142756 0.000161282 0.000193373 4 6 0.000024355 0.000084114 0.000165089 5 6 0.000023374 -0.000082786 0.000165603 6 6 0.000141206 -0.000159501 0.000194714 7 6 0.002753885 -0.002284394 -0.003675480 8 6 0.002754801 0.002283105 -0.003677244 9 1 0.000021060 0.000014003 0.000035509 10 1 0.000002379 -0.000010732 0.000024924 11 1 0.000002266 0.000010763 0.000025009 12 1 0.000020879 -0.000013832 0.000035714 13 1 0.000011489 -0.000082095 0.000244898 14 1 0.000011598 0.000082013 0.000244924 15 16 -0.006248385 -0.000018494 0.006827066 16 1 0.000408081 0.000217500 -0.000587704 17 1 0.000408075 -0.000216728 -0.000587604 18 8 -0.000713230 0.000010259 -0.000607204 19 8 0.000337510 0.000004671 0.001652641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827066 RMS 0.001589387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030161539 at pt 12 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695113 -0.736763 -0.670186 2 6 0 0.695240 0.736625 -0.670387 3 6 0 1.848428 1.415149 -0.075707 4 6 0 2.895802 0.726463 0.427511 5 6 0 2.895723 -0.726708 0.427613 6 6 0 1.848247 -1.415343 -0.075458 7 6 0 -0.406773 -1.438132 -1.049532 8 6 0 -0.406498 1.438077 -1.050022 9 1 0 1.830201 2.505202 -0.075097 10 1 0 3.764097 1.230616 0.850693 11 1 0 3.763983 -1.230898 0.850825 12 1 0 1.829887 -2.505393 -0.074691 13 1 0 -1.151791 -1.089056 -1.757358 14 1 0 -1.151513 1.088887 -1.757794 15 16 0 -1.792586 0.000357 0.377934 16 1 0 -0.509660 2.497345 -0.846431 17 1 0 -0.510105 -2.497326 -0.845632 18 8 0 -3.088221 -0.000726 -0.205737 19 8 0 -1.375531 0.000526 1.733397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473388 0.000000 3 C 2.512820 1.464200 0.000000 4 C 2.861643 2.459260 1.350744 0.000000 5 C 2.459258 2.861655 2.436741 1.453171 0.000000 6 C 1.464202 2.512833 2.830492 2.436737 1.350743 7 C 1.360138 2.467337 3.765034 4.215938 3.687080 8 C 2.467337 1.360141 2.456523 3.687097 4.215965 9 H 3.486100 2.184118 1.090205 2.133549 3.439955 10 H 3.949977 3.460578 2.135898 1.089582 2.182702 11 H 3.460578 3.949989 3.395494 2.182703 1.089583 12 H 2.184119 3.486109 3.920586 3.439954 2.133551 13 H 2.171891 2.815340 4.254445 4.944975 4.613867 14 H 2.815301 2.171875 3.454781 4.613857 4.944948 15 S 2.798312 2.798276 3.932481 4.744542 4.744612 16 H 3.455720 2.140774 2.706610 4.044270 4.859458 17 H 2.140774 3.455721 4.632809 4.859415 4.044244 18 O 3.882149 3.882546 5.137325 6.061216 6.061004 19 O 3.257049 3.257010 3.958273 4.525108 4.525213 6 7 8 9 10 6 C 0.000000 7 C 2.456512 0.000000 8 C 3.765057 2.876210 0.000000 9 H 3.920586 4.637182 2.663092 0.000000 10 H 3.395488 5.303700 4.587987 2.494315 0.000000 11 H 2.135899 4.587974 5.303730 4.307584 2.461514 12 H 1.090205 2.663082 4.637202 5.010595 4.307583 13 H 3.454776 1.085322 2.728037 4.963967 6.028994 14 H 4.254408 2.728022 1.085321 3.705137 5.566643 15 S 3.932612 2.455074 2.455064 4.427649 5.710847 16 H 4.632845 3.942058 1.083578 2.463730 4.769678 17 H 2.706599 1.083579 3.942069 5.576382 5.919787 18 O 5.136811 3.157260 3.158260 5.521559 7.041769 19 O 3.958457 3.279165 3.279177 4.452052 5.357991 11 12 13 14 15 11 H 0.000000 12 H 2.494323 0.000000 13 H 5.566648 3.705102 0.000000 14 H 6.028963 4.963913 2.177943 0.000000 15 S 5.710961 4.427863 2.481312 2.481372 0.000000 16 H 5.919839 5.576419 3.755582 1.796194 3.062665 17 H 4.769657 2.463732 1.796171 3.755578 3.062727 18 O 7.041473 5.520717 2.709566 2.710530 1.421036 19 O 5.358165 4.452361 3.663689 3.663759 1.418174 16 17 18 19 16 H 0.000000 17 H 4.994671 0.000000 18 O 3.646893 3.645430 0.000000 19 O 3.693149 3.693185 2.587190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593221 0.6950983 0.6502065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7971688889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238059896054E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.49D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.19D-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 -0.000080840 -0.000411340 -0.000429988 2 6 -0.000080315 0.000412073 -0.000430087 3 6 0.000209687 0.000148049 0.000219571 4 6 0.000027735 0.000104467 0.000217241 5 6 0.000027107 -0.000103281 0.000217924 6 6 0.000208624 -0.000146709 0.000220914 7 6 0.003401858 -0.002601511 -0.004499386 8 6 0.003403148 0.002599839 -0.004500668 9 1 0.000023134 0.000013019 0.000042777 10 1 0.000000754 -0.000010478 0.000036588 11 1 0.000000672 0.000010549 0.000036687 12 1 0.000023017 -0.000012904 0.000042998 13 1 0.000007639 -0.000089689 0.000217806 14 1 0.000007580 0.000089729 0.000217969 15 16 -0.007668786 -0.000012801 0.008436899 16 1 0.000514703 0.000252800 -0.000739509 17 1 0.000514636 -0.000253068 -0.000739356 18 8 -0.000876707 0.000007897 -0.000696790 19 8 0.000336355 0.000003359 0.002128410 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436899 RMS 0.001946696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002223 at pt 67 Maximum DWI gradient std dev = 0.016380112 at pt 24 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694482 -0.738265 -0.671643 2 6 0 0.694610 0.738128 -0.671845 3 6 0 1.849295 1.415487 -0.074964 4 6 0 2.895779 0.726953 0.428144 5 6 0 2.895699 -0.727194 0.428248 6 6 0 1.849112 -1.415678 -0.074711 7 6 0 -0.395933 -1.445531 -1.062946 8 6 0 -0.395655 1.445470 -1.063439 9 1 0 1.830946 2.505601 -0.073634 10 1 0 3.764128 1.230348 0.852110 11 1 0 3.764011 -1.230627 0.852245 12 1 0 1.830628 -2.505789 -0.073221 13 1 0 -1.154437 -1.090065 -1.752421 14 1 0 -1.154163 1.089898 -1.752852 15 16 0 -1.801227 0.000345 0.387488 16 1 0 -0.491460 2.507603 -0.872277 17 1 0 -0.491907 -2.507594 -0.871474 18 8 0 -3.090241 -0.000711 -0.207253 19 8 0 -1.374881 0.000532 1.738333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515604 1.465735 0.000000 4 C 2.863932 2.460741 1.349935 0.000000 5 C 2.460739 2.863942 2.437061 1.454148 0.000000 6 C 1.465737 2.515615 2.831164 2.437057 1.349934 7 C 1.357332 2.471965 3.768631 4.216445 3.684360 8 C 2.471963 1.357334 2.453117 3.684376 4.216469 9 H 3.488814 2.184737 1.090269 2.132894 3.440429 10 H 3.952213 3.462176 2.135492 1.089579 2.183072 11 H 3.462176 3.952223 3.395257 2.183073 1.089580 12 H 2.184738 3.488823 3.921321 3.440427 2.132896 13 H 2.170333 2.815832 4.256061 4.945773 4.614173 14 H 2.815791 2.170318 3.455731 4.614163 4.945746 15 S 2.809959 2.809931 3.942436 4.753050 4.753114 16 H 3.461556 2.139621 2.703250 4.041683 4.860877 17 H 2.139622 3.461559 4.637480 4.860836 4.041655 18 O 3.883784 3.884177 5.140247 6.063470 6.063260 19 O 3.261299 3.261257 3.960486 4.525795 4.525899 6 7 8 9 10 6 C 0.000000 7 C 2.453105 0.000000 8 C 3.768650 2.891001 0.000000 9 H 3.921321 4.642108 2.657318 0.000000 10 H 3.395252 5.304138 4.584692 2.494086 0.000000 11 H 2.135493 4.584679 5.304165 4.307365 2.460975 12 H 1.090269 2.657306 4.642124 5.011390 4.307364 13 H 3.455725 1.084924 2.734846 4.965848 6.029940 14 H 4.256022 2.734827 1.084922 3.706057 5.567328 15 S 3.942553 2.483781 2.483788 4.436397 5.718563 16 H 4.637512 3.958883 1.083443 2.455891 4.766017 17 H 2.703236 1.083444 3.958893 5.582501 5.920878 18 O 5.139738 3.174746 3.175734 5.524268 7.044156 19 O 3.960670 3.300999 3.301008 4.453753 5.357915 11 12 13 14 15 11 H 0.000000 12 H 2.494092 0.000000 13 H 5.567331 3.706022 0.000000 14 H 6.029909 4.965793 2.179963 0.000000 15 S 5.718669 4.436591 2.487276 2.487342 0.000000 16 H 5.920927 5.582534 3.762633 1.795683 3.096585 17 H 4.765993 2.455887 1.795662 3.762627 3.096622 18 O 7.043863 5.523435 2.705841 2.706789 1.419603 19 O 5.358089 4.454061 3.663790 3.663851 1.416529 16 17 18 19 16 H 0.000000 17 H 5.015198 0.000000 18 O 3.672542 3.671103 0.000000 19 O 3.725738 3.725780 2.593794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443106 0.6929029 0.6487515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4824445671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146258540838E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048399 -0.000396667 -0.000487813 2 6 -0.000048047 0.000396982 -0.000487971 3 6 0.000242406 0.000114481 0.000210052 4 6 0.000040009 0.000097032 0.000264610 5 6 0.000039544 -0.000095924 0.000265357 6 6 0.000241661 -0.000113455 0.000211413 7 6 0.003696224 -0.002621733 -0.004948044 8 6 0.003697254 0.002619641 -0.004948919 9 1 0.000022775 0.000010106 0.000045948 10 1 -0.000001770 -0.000009221 0.000046741 11 1 -0.000001831 0.000009308 0.000046852 12 1 0.000022702 -0.000010015 0.000046163 13 1 0.000020990 -0.000096610 0.000166398 14 1 0.000020940 0.000096651 0.000166532 15 16 -0.008399318 -0.000008885 0.009316805 16 1 0.000577239 0.000254943 -0.000832236 17 1 0.000577150 -0.000255263 -0.000832106 18 8 -0.000956601 0.000006202 -0.000691209 19 8 0.000257070 0.000002427 0.002441427 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316805 RMS 0.002128627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011093351 at pt 24 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97698 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694155 -0.739500 -0.673119 2 6 0 0.694284 0.739364 -0.673322 3 6 0 1.850128 1.415716 -0.074337 4 6 0 2.895820 0.727336 0.428878 5 6 0 2.895739 -0.727574 0.428984 6 6 0 1.849943 -1.415905 -0.074080 7 6 0 -0.385343 -1.452345 -1.076568 8 6 0 -0.385062 1.452278 -1.077063 9 1 0 1.831631 2.505879 -0.072181 10 1 0 3.764061 1.230129 0.853755 11 1 0 3.763942 -1.230405 0.853894 12 1 0 1.831312 -2.506065 -0.071761 13 1 0 -1.155821 -1.091513 -1.749155 14 1 0 -1.155549 1.091347 -1.749582 15 16 0 -1.809907 0.000338 0.397172 16 1 0 -0.472752 2.517278 -0.899129 17 1 0 -0.473202 -2.517280 -0.898322 18 8 0 -3.092257 -0.000700 -0.208608 19 8 0 -1.374485 0.000536 1.743520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517890 1.467042 0.000000 4 C 2.865891 2.462063 1.349283 0.000000 5 C 2.462061 2.865901 2.437278 1.454909 0.000000 6 C 1.467043 2.517900 2.831621 2.437274 1.349282 7 C 1.355078 2.476246 3.771946 4.217038 3.682048 8 C 2.476242 1.355080 2.450076 3.682063 4.217059 9 H 3.491055 2.185293 1.090322 2.132317 3.440742 10 H 3.954125 3.463574 2.135167 1.089570 2.183349 11 H 3.463574 3.954134 3.395033 2.183351 1.089571 12 H 2.185293 3.491062 3.921827 3.440741 2.132318 13 H 2.168912 2.816455 4.257575 4.946497 4.614312 14 H 2.816413 2.168896 3.456264 4.614303 4.946469 15 S 2.821916 2.821894 3.952401 4.761660 4.761719 16 H 3.466894 2.138677 2.699906 4.039155 4.862065 17 H 2.138677 3.466898 4.641689 4.862027 4.039128 18 O 3.885681 3.886071 5.143096 6.065764 6.065556 19 O 3.266048 3.266006 3.963013 4.526812 4.526915 6 7 8 9 10 6 C 0.000000 7 C 2.450064 0.000000 8 C 3.771962 2.904624 0.000000 9 H 3.921827 4.646645 2.652092 0.000000 10 H 3.395029 5.304656 4.581772 2.493828 0.000000 11 H 2.135167 4.581758 5.304679 4.307116 2.460533 12 H 1.090322 2.652078 4.646657 5.011943 4.307115 13 H 3.456258 1.084532 2.741652 4.967730 6.030788 14 H 4.257534 2.741630 1.084530 3.706457 5.567692 15 S 3.952508 2.512286 2.512306 4.445091 5.726253 16 H 4.641717 3.974548 1.083316 2.448296 4.762346 17 H 2.699889 1.083318 3.974558 5.588103 5.921760 18 O 5.142591 3.191867 3.192846 5.526864 7.046464 19 O 3.963195 3.322975 3.322981 4.455637 5.358007 11 12 13 14 15 11 H 0.000000 12 H 2.493834 0.000000 13 H 5.567694 3.706422 0.000000 14 H 6.030756 4.967675 2.182860 0.000000 15 S 5.726353 4.445270 2.495333 2.495403 0.000000 16 H 5.921806 5.588132 3.769947 1.795206 3.131033 17 H 4.762321 2.448288 1.795187 3.769938 3.131052 18 O 7.046173 5.526040 2.704246 2.705181 1.418235 19 O 5.358179 4.455943 3.665946 3.666001 1.415007 16 17 18 19 16 H 0.000000 17 H 5.034558 0.000000 18 O 3.698492 3.697071 0.000000 19 O 3.759083 3.759127 2.600297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295470 0.6906234 0.6473193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1667354376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493673321557E-03 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 0.000017252 -0.000349867 -0.000533602 2 6 0.000017480 0.000349885 -0.000533758 3 6 0.000255925 0.000075092 0.000184463 4 6 0.000053243 0.000079337 0.000306533 5 6 0.000052884 -0.000078296 0.000307310 6 6 0.000255396 -0.000074292 0.000185802 7 6 0.003761532 -0.002452233 -0.005135373 8 6 0.003762360 0.002449934 -0.005135915 9 1 0.000021250 0.000006602 0.000046022 10 1 -0.000004539 -0.000007526 0.000055146 11 1 -0.000004588 0.000007622 0.000055265 12 1 0.000021202 -0.000006529 0.000046235 13 1 0.000042403 -0.000097552 0.000107306 14 1 0.000042359 0.000097578 0.000107399 15 16 -0.008639130 -0.000006040 0.009673768 16 1 0.000601951 0.000234402 -0.000875661 17 1 0.000601859 -0.000234760 -0.000875572 18 8 -0.000979754 0.000004930 -0.000617204 19 8 0.000120918 0.000001712 0.002631836 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673768 RMS 0.002189390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008585214 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22125 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694126 -0.740512 -0.674678 2 6 0 0.694255 0.740376 -0.674881 3 6 0 1.850944 1.415849 -0.073810 4 6 0 2.895911 0.727633 0.429723 5 6 0 2.895828 -0.727869 0.429831 6 6 0 1.850758 -1.416035 -0.073550 7 6 0 -0.374958 -1.458513 -1.090408 8 6 0 -0.374674 1.458440 -1.090904 9 1 0 1.832267 2.506049 -0.070757 10 1 0 3.763898 1.229956 0.855637 11 1 0 3.763777 -1.230228 0.855780 12 1 0 1.831946 -2.506232 -0.070331 13 1 0 -1.156047 -1.093131 -1.747508 14 1 0 -1.155777 1.092965 -1.747933 15 16 0 -1.818603 0.000333 0.406975 16 1 0 -0.453813 2.526189 -0.926710 17 1 0 -0.454267 -2.526203 -0.925900 18 8 0 -3.094270 -0.000691 -0.209758 19 8 0 -1.374409 0.000539 1.748969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519754 1.468156 0.000000 4 C 2.867579 2.463250 1.348755 0.000000 5 C 2.463249 2.867587 2.437409 1.455502 0.000000 6 C 1.468156 2.519763 2.831884 2.437405 1.348754 7 C 1.353254 2.480119 3.774926 4.217655 3.680083 8 C 2.480114 1.353255 2.447381 3.680097 4.217673 9 H 3.492884 2.185781 1.090364 2.131802 3.440926 10 H 3.955769 3.464806 2.134905 1.089556 2.183560 11 H 3.464806 3.955777 3.394818 2.183561 1.089556 12 H 2.185781 3.492891 3.922129 3.440925 2.131803 13 H 2.167590 2.817072 4.258901 4.947108 4.614317 14 H 2.817030 2.167574 3.456489 4.614307 4.947080 15 S 2.834190 2.834173 3.962376 4.770338 4.770395 16 H 3.471688 2.137898 2.696702 4.036752 4.863044 17 H 2.137899 3.471693 4.645409 4.863009 4.036725 18 O 3.887856 3.888244 5.145892 6.068085 6.067877 19 O 3.271400 3.271358 3.965921 4.528212 4.528314 6 7 8 9 10 6 C 0.000000 7 C 2.447369 0.000000 8 C 3.774939 2.916953 0.000000 9 H 3.922128 4.650729 2.647408 0.000000 10 H 3.394814 5.305194 4.579193 2.493556 0.000000 11 H 2.134906 4.579180 5.305214 4.306852 2.460184 12 H 1.090364 2.647394 4.650738 5.012281 4.306850 13 H 3.456483 1.084152 2.748124 4.969467 6.031497 14 H 4.258860 2.748101 1.084150 3.706498 5.567813 15 S 3.962476 2.540571 2.540600 4.453728 5.733898 16 H 4.645434 3.988843 1.083195 2.441152 4.758788 17 H 2.696685 1.083196 3.988852 5.593126 5.922459 18 O 5.145391 3.208652 3.209623 5.529360 7.048689 19 O 3.966101 3.345116 3.345119 4.457774 5.358330 11 12 13 14 15 11 H 0.000000 12 H 2.493560 0.000000 13 H 5.567816 3.706464 0.000000 14 H 6.031465 4.969412 2.186096 0.000000 15 S 5.733993 4.453897 2.505283 2.505357 0.000000 16 H 5.922500 5.593152 3.777078 1.794796 3.165647 17 H 4.758763 2.441140 1.794779 3.777067 3.165653 18 O 7.048400 5.528542 2.704590 2.705517 1.416928 19 O 5.358501 4.458079 3.670034 3.670084 1.413597 16 17 18 19 16 H 0.000000 17 H 5.052392 0.000000 18 O 3.724400 3.722995 0.000000 19 O 3.792844 3.792890 2.606633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150475 0.6882598 0.6459137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8511513661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480714771470E-03 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099717 -0.000293367 -0.000579846 2 6 0.000099860 0.000293169 -0.000579980 3 6 0.000259685 0.000038866 0.000153291 4 6 0.000062958 0.000060292 0.000343063 5 6 0.000062671 -0.000059314 0.000343849 6 6 0.000259312 -0.000038240 0.000154590 7 6 0.003681081 -0.002169729 -0.005139315 8 6 0.003681725 0.002167352 -0.005139583 9 1 0.000019265 0.000003337 0.000044019 10 1 -0.000007296 -0.000005777 0.000061988 11 1 -0.000007337 0.000005877 0.000062112 12 1 0.000019235 -0.000003277 0.000044228 13 1 0.000065126 -0.000090605 0.000048623 14 1 0.000065094 0.000090614 0.000048683 15 16 -0.008533863 -0.000003905 0.009659504 16 1 0.000596295 0.000200198 -0.000879589 17 1 0.000596211 -0.000200568 -0.000879540 18 8 -0.000966102 0.000003942 -0.000496911 19 8 -0.000053637 0.000001132 0.002730814 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659504 RMS 0.002167516 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= -0.0001837413 Current lowest Hessian eigenvalue = 0.0000547572 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007306988 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46552 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694407 -0.741336 -0.676390 2 6 0 0.694537 0.741199 -0.676594 3 6 0 1.851761 1.415900 -0.073372 4 6 0 2.896037 0.727866 0.430692 5 6 0 2.895954 -0.728099 0.430802 6 6 0 1.851574 -1.416085 -0.073108 7 6 0 -0.364746 -1.463981 -1.104473 8 6 0 -0.364461 1.463901 -1.104969 9 1 0 1.832860 2.506128 -0.069376 10 1 0 3.763635 1.229826 0.857776 11 1 0 3.763514 -1.230095 0.857923 12 1 0 1.832539 -2.506310 -0.068943 13 1 0 -1.155194 -1.094668 -1.747436 14 1 0 -1.154925 1.094502 -1.747860 15 16 0 -1.827292 0.000330 0.416886 16 1 0 -0.434918 2.534192 -0.954754 17 1 0 -0.435374 -2.534219 -0.953942 18 8 0 -3.096282 -0.000683 -0.210657 19 8 0 -1.374720 0.000541 1.754696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521263 1.469104 0.000000 4 C 2.869034 2.464318 1.348326 0.000000 5 C 2.464317 2.869042 2.437470 1.455964 0.000000 6 C 1.469105 2.521271 2.831985 2.437466 1.348325 7 C 1.351768 2.483542 3.777537 4.218249 3.678417 8 C 2.483536 1.351769 2.445023 3.678430 4.218265 9 H 3.494362 2.186199 1.090399 2.131344 3.441012 10 H 3.957184 3.465893 2.134695 1.089537 2.183723 11 H 3.465893 3.957191 3.394613 2.183724 1.089538 12 H 2.186199 3.494368 3.922260 3.441011 2.131345 13 H 2.166335 2.817555 4.259956 4.947559 4.614206 14 H 2.817513 2.166320 3.456497 4.614196 4.947531 15 S 2.846803 2.846788 3.972357 4.779051 4.779105 16 H 3.475910 2.137256 2.693755 4.034543 4.863848 17 H 2.137257 3.475915 4.648637 4.863816 4.034517 18 O 3.890347 3.890732 5.148659 6.070420 6.070214 19 O 3.277476 3.277433 3.969289 4.530050 4.530150 6 7 8 9 10 6 C 0.000000 7 C 2.445011 0.000000 8 C 3.777548 2.927882 0.000000 9 H 3.922259 4.654317 2.643276 0.000000 10 H 3.394609 5.305709 4.576935 2.493281 0.000000 11 H 2.134695 4.576923 5.305726 4.306584 2.459920 12 H 1.090399 2.643261 4.654324 5.012438 4.306582 13 H 3.456492 1.083791 2.753961 4.970924 6.032022 14 H 4.259915 2.753937 1.083789 3.706327 5.567755 15 S 3.972452 2.568615 2.568649 4.462308 5.741473 16 H 4.648659 4.001591 1.083076 2.434646 4.755469 17 H 2.693738 1.083077 4.001599 5.597539 5.923009 18 O 5.148161 3.225126 3.226089 5.531773 7.050828 19 O 3.969467 3.367450 3.367452 4.460244 5.358946 11 12 13 14 15 11 H 0.000000 12 H 2.493285 0.000000 13 H 5.567757 3.706295 0.000000 14 H 6.031989 4.970870 2.189170 0.000000 15 S 5.741564 4.462469 2.516948 2.517025 0.000000 16 H 5.923047 5.597561 3.783619 1.794474 3.200088 17 H 4.755444 2.434632 1.794458 3.783606 3.200084 18 O 7.050540 5.530960 2.706717 2.707635 1.415680 19 O 5.359114 4.460546 3.675950 3.675998 1.412288 16 17 18 19 16 H 0.000000 17 H 5.068411 0.000000 18 O 3.749951 3.748560 0.000000 19 O 3.826714 3.826761 2.612737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008164 0.6858105 0.6445363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5363472919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143006620175E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 0.000190447 -0.000238275 -0.000631650 2 6 0.000190522 0.000237919 -0.000631752 3 6 0.000259006 0.000010659 0.000121078 4 6 0.000067097 0.000043569 0.000374769 5 6 0.000066859 -0.000042653 0.000375553 6 6 0.000258747 -0.000010169 0.000122314 7 6 0.003508444 -0.001829023 -0.005014783 8 6 0.003508924 0.001826660 -0.005014836 9 1 0.000017224 0.000000744 0.000040726 10 1 -0.000009994 -0.000004218 0.000067635 11 1 -0.000010031 0.000004321 0.000067765 12 1 0.000017205 -0.000000696 0.000040932 13 1 0.000085835 -0.000076551 -0.000005325 14 1 0.000085812 0.000076546 -0.000005290 15 16 -0.008190408 -0.000002269 0.009385041 16 1 0.000567726 0.000159600 -0.000853403 17 1 0.000567656 -0.000159967 -0.000853389 18 8 -0.000930249 0.000003155 -0.000348227 19 8 -0.000250822 0.000000648 0.002762840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385041 RMS 0.002090409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006531546 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70979 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695025 -0.742003 -0.678329 2 6 0 0.695155 0.741865 -0.678533 3 6 0 1.852596 1.415890 -0.073015 4 6 0 2.896183 0.728048 0.431800 5 6 0 2.896099 -0.728278 0.431913 6 6 0 1.852407 -1.416074 -0.072748 7 6 0 -0.354691 -1.468704 -1.118764 8 6 0 -0.354405 1.468617 -1.119260 9 1 0 1.833423 2.506137 -0.068047 10 1 0 3.763264 1.229732 0.860203 11 1 0 3.763140 -1.229997 0.860355 12 1 0 1.833101 -2.506318 -0.067607 13 1 0 -1.153322 -1.095899 -1.748905 14 1 0 -1.153054 1.095733 -1.749327 15 16 0 -1.835945 0.000328 0.426891 16 1 0 -0.416332 2.541179 -0.982999 17 1 0 -0.416790 -2.541217 -0.982187 18 8 0 -3.098302 -0.000677 -0.211260 19 8 0 -1.375489 0.000542 1.760722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522475 1.469908 0.000000 4 C 2.870284 2.465270 1.347977 0.000000 5 C 2.465269 2.870290 2.437480 1.456325 0.000000 6 C 1.469909 2.522481 2.831964 2.437477 1.347976 7 C 1.350548 2.486483 3.779760 4.218785 3.677018 8 C 2.486477 1.350549 2.443002 3.677030 4.218798 9 H 3.495542 2.186551 1.090427 2.130941 3.441029 10 H 3.958397 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958403 3.394419 2.183853 1.089516 12 H 2.186551 3.495547 3.922261 3.441028 2.130942 13 H 2.165124 2.817790 4.260661 4.947802 4.613992 14 H 2.817749 2.165109 3.456364 4.613982 4.947774 15 S 2.859786 2.859773 3.982343 4.787758 4.787810 16 H 3.479544 2.136734 2.691166 4.032599 4.864516 17 H 2.136735 3.479549 4.651388 4.864488 4.032575 18 O 3.893206 3.893588 5.151424 6.072760 6.072555 19 O 3.284414 3.284371 3.973202 4.532381 4.532480 6 7 8 9 10 6 C 0.000000 7 C 2.442990 0.000000 8 C 3.779768 2.937321 0.000000 9 H 3.922260 4.657383 2.639714 0.000000 10 H 3.394416 5.306168 4.574990 2.493019 0.000000 11 H 2.134527 4.574978 5.306182 4.306326 2.459729 12 H 1.090427 2.639698 4.657388 5.012456 4.306324 13 H 3.456360 1.083455 2.758888 4.971981 6.032314 14 H 4.260621 2.758864 1.083452 3.706075 5.567566 15 S 3.982433 2.596385 2.596423 4.470828 5.748941 16 H 4.651407 4.012654 1.082955 2.428943 4.752505 17 H 2.691149 1.082956 4.012662 5.601330 5.923454 18 O 5.150928 3.241307 3.242262 5.534126 7.052874 19 O 3.973378 3.390008 3.390008 4.463129 5.359909 11 12 13 14 15 11 H 0.000000 12 H 2.493022 0.000000 13 H 5.567569 3.706045 0.000000 14 H 6.032282 4.971929 2.191631 0.000000 15 S 5.749030 4.470984 2.530172 2.530251 0.000000 16 H 5.923488 5.601350 3.789208 1.794250 3.234040 17 H 4.752481 2.428927 1.794236 3.789194 3.234030 18 O 7.052587 5.533318 2.710500 2.711412 1.414491 19 O 5.360075 4.463428 3.683615 3.683662 1.411073 16 17 18 19 16 H 0.000000 17 H 5.082396 0.000000 18 O 3.774862 3.773484 0.000000 19 O 3.860418 3.860465 2.618549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868504 0.6832739 0.6431879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2226482552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233461143699E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-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 0.000283900 -0.000189429 -0.000689586 2 6 0.000283926 0.000188967 -0.000689658 3 6 0.000256909 -0.000007777 0.000089084 4 6 0.000064939 0.000030350 0.000402364 5 6 0.000064739 -0.000029499 0.000403139 6 6 0.000256736 0.000008153 0.000090256 7 6 0.003279514 -0.001469521 -0.004801121 8 6 0.003279847 0.001467234 -0.004801014 9 1 0.000015389 -0.000001023 0.000036655 10 1 -0.000012711 -0.000002982 0.000072484 11 1 -0.000012747 0.000003084 0.000072616 12 1 0.000015377 0.000001060 0.000036853 13 1 0.000102894 -0.000057328 -0.000052305 14 1 0.000102881 0.000057310 -0.000052287 15 16 -0.007687952 -0.000000994 0.008932379 16 1 0.000523243 0.000118137 -0.000805576 17 1 0.000523190 -0.000118488 -0.000805591 18 8 -0.000882640 0.000002513 -0.000185389 19 8 -0.000457434 0.000000232 0.002746696 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932379 RMS 0.001977824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030058 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95405 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696014 -0.742539 -0.680569 2 6 0 0.696143 0.742400 -0.680773 3 6 0 1.853464 1.415841 -0.072743 4 6 0 2.896331 0.728191 0.433068 5 6 0 2.896246 -0.728418 0.433183 6 6 0 1.853275 -1.416024 -0.072473 7 6 0 -0.344789 -1.472647 -1.133269 8 6 0 -0.344502 1.472553 -1.133765 9 1 0 1.833968 2.506099 -0.066784 10 1 0 3.762764 1.229666 0.862965 11 1 0 3.762639 -1.229928 0.863122 12 1 0 1.833646 -2.506278 -0.066336 13 1 0 -1.150482 -1.096628 -1.751877 14 1 0 -1.150215 1.096462 -1.752299 15 16 0 -1.844529 0.000328 0.436968 16 1 0 -0.398303 2.547077 -1.011194 17 1 0 -0.398763 -2.547128 -1.010382 18 8 0 -3.100341 -0.000672 -0.211520 19 8 0 -1.376793 0.000542 1.767070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523440 1.470583 0.000000 4 C 2.871346 2.466104 1.347694 0.000000 5 C 2.466103 2.871351 2.437459 1.456609 0.000000 6 C 1.470584 2.523445 2.831865 2.437456 1.347693 7 C 1.349543 2.488920 3.781586 4.219236 3.675861 8 C 2.488914 1.349544 2.441319 3.675872 4.219247 9 H 3.496472 2.186838 1.090448 2.130592 3.441003 10 H 3.959424 3.467667 2.134394 1.089493 2.183955 11 H 3.467667 3.959429 3.394243 2.183956 1.089493 12 H 2.186838 3.496477 3.922175 3.441002 2.130592 13 H 2.163939 2.817679 4.260949 4.947792 4.613684 14 H 2.817639 2.163924 3.456153 4.613673 4.947763 15 S 2.873169 2.873157 3.992323 4.796410 4.796461 16 H 3.482588 2.136318 2.689022 4.030986 4.865095 17 H 2.136318 3.482593 4.653689 4.865070 4.030964 18 O 3.896496 3.896876 5.154217 6.075097 6.074892 19 O 3.292361 3.292318 3.977757 4.535264 4.535362 6 7 8 9 10 6 C 0.000000 7 C 2.441308 0.000000 8 C 3.781592 2.945200 0.000000 9 H 3.922174 4.659913 2.636740 0.000000 10 H 3.394240 5.306546 4.573353 2.492783 0.000000 11 H 2.134394 4.573342 5.306559 4.306087 2.459594 12 H 1.090448 2.636725 4.659917 5.012377 4.306086 13 H 3.456150 1.083147 2.762673 4.972537 6.032332 14 H 4.260910 2.762649 1.083145 3.705858 5.567289 15 S 3.992410 2.623836 2.623877 4.479286 5.756256 16 H 4.653705 4.021933 1.082830 2.424175 4.750002 17 H 2.689005 1.082831 4.021940 5.604513 5.923843 18 O 5.153724 3.257207 3.258155 5.536448 7.054817 19 O 3.977929 3.412812 3.412812 4.466523 5.361268 11 12 13 14 15 11 H 0.000000 12 H 2.492785 0.000000 13 H 5.567293 3.705831 0.000000 14 H 6.032300 4.972487 2.193090 0.000000 15 S 5.756342 4.479437 2.544810 2.544891 0.000000 16 H 5.923873 5.604530 3.793544 1.794127 3.267213 17 H 4.749979 2.424158 1.794114 3.793529 3.267199 18 O 7.054531 5.535645 2.715837 2.716743 1.413364 19 O 5.361431 4.466816 3.692965 3.693012 1.409947 16 17 18 19 16 H 0.000000 17 H 5.094205 0.000000 18 O 3.798883 3.797517 0.000000 19 O 3.893718 3.893765 2.624011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731416 0.6806491 0.6418681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9101567077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318249167918E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375386 -0.000148435 -0.000751378 2 6 0.000375373 0.000147892 -0.000751429 3 6 0.000255125 -0.000016863 0.000056910 4 6 0.000056538 0.000020681 0.000426553 5 6 0.000056363 -0.000019894 0.000427311 6 6 0.000255011 0.000017149 0.000058005 7 6 0.003019480 -0.001119636 -0.004527545 8 6 0.003019696 0.001117473 -0.004527329 9 1 0.000013933 -0.000001985 0.000032018 10 1 -0.000015542 -0.000002107 0.000076836 11 1 -0.000015576 0.000002207 0.000076969 12 1 0.000013925 0.000002016 0.000032207 13 1 0.000115666 -0.000035391 -0.000091153 14 1 0.000115657 0.000035357 -0.000091149 15 16 -0.007086170 0.000000015 0.008363403 16 1 0.000469109 0.000079715 -0.000743491 17 1 0.000469072 -0.000080038 -0.000743529 18 8 -0.000830476 0.000001975 -0.000019653 19 8 -0.000662572 -0.000000130 0.002696444 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363403 RMS 0.001844274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005659946 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19831 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697411 -0.742965 -0.683185 2 6 0 0.697540 0.742823 -0.683389 3 6 0 1.854385 1.415774 -0.072567 4 6 0 2.896460 0.728305 0.434517 5 6 0 2.896375 -0.728530 0.434634 6 6 0 1.854196 -1.415956 -0.072292 7 6 0 -0.335045 -1.475791 -1.147964 8 6 0 -0.334758 1.475690 -1.148458 9 1 0 1.834514 2.506033 -0.065610 10 1 0 3.762108 1.229620 0.866119 11 1 0 3.761983 -1.229878 0.866281 12 1 0 1.834191 -2.506212 -0.065155 13 1 0 -1.146724 -1.096703 -1.756307 14 1 0 -1.146457 1.096535 -1.756728 15 16 0 -1.853005 0.000328 0.447089 16 1 0 -0.381053 2.551856 -1.039095 17 1 0 -0.381516 -2.551919 -1.038284 18 8 0 -3.102409 -0.000668 -0.211389 19 8 0 -1.378707 0.000541 1.773765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524203 1.471142 0.000000 4 C 2.872231 2.466815 1.347468 0.000000 5 C 2.466814 2.872235 2.437425 1.456835 0.000000 6 C 1.471142 2.524207 2.831731 2.437422 1.347467 7 C 1.348710 2.490845 3.783019 4.219587 3.674928 8 C 2.490839 1.348711 2.439975 3.674937 4.219596 9 H 3.497197 2.187069 1.090462 2.130299 3.440958 10 H 3.960278 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960282 3.394089 2.184040 1.089470 12 H 2.187069 3.497201 3.922045 3.440957 2.130300 13 H 2.162766 2.817148 4.260773 4.947495 4.613288 14 H 2.817109 2.162751 3.455918 4.613277 4.947467 15 S 2.886975 2.886964 4.002283 4.804949 4.804998 16 H 3.485054 2.135998 2.687386 4.029760 4.865629 17 H 2.135999 3.485059 4.655583 4.865608 4.029740 18 O 3.900285 3.900663 5.157071 6.077419 6.077215 19 O 3.301465 3.301423 3.983053 4.538754 4.538849 6 7 8 9 10 6 C 0.000000 7 C 2.439965 0.000000 8 C 3.783024 2.951481 0.000000 9 H 3.922045 4.661910 2.634371 0.000000 10 H 3.394086 5.306830 4.572022 2.492583 0.000000 11 H 2.134290 4.572012 5.306840 4.305878 2.459498 12 H 1.090462 2.634356 4.661912 5.012245 4.305877 13 H 3.455915 1.082872 2.765136 4.972519 6.032043 14 H 4.260734 2.765112 1.082869 3.705773 5.566961 15 S 4.002369 2.650910 2.650950 4.487674 5.763354 16 H 4.655597 4.029380 1.082699 2.420436 4.748046 17 H 2.687370 1.082700 4.029386 5.607117 5.924222 18 O 5.156580 3.272837 3.273778 5.538773 7.056644 19 O 3.983222 3.435882 3.435882 4.470524 5.363063 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 5.566965 3.705748 0.000000 14 H 6.032011 4.972471 2.193239 0.000000 15 S 5.763438 4.487823 2.560716 2.560799 0.000000 16 H 5.924248 5.607131 3.796397 1.794101 3.299345 17 H 4.748024 2.420419 1.794088 3.796382 3.299330 18 O 7.056359 5.537974 2.722640 2.723541 1.412305 19 O 5.363222 4.470812 3.703941 3.703988 1.408910 16 17 18 19 16 H 0.000000 17 H 5.103774 0.000000 18 O 3.821812 3.820458 0.000000 19 O 3.926411 3.926457 2.629066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596792 0.6779370 0.6405762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5988332476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396770966256E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460435 -0.000115210 -0.000813178 2 6 0.000460392 0.000114615 -0.000813219 3 6 0.000254581 -0.000018405 0.000023526 4 6 0.000042423 0.000014137 0.000447859 5 6 0.000042267 -0.000013415 0.000448591 6 6 0.000254505 0.000018619 0.000024543 7 6 0.002746781 -0.000799749 -0.004216350 8 6 0.002746908 0.000797741 -0.004216059 9 1 0.000012994 -0.000002293 0.000026833 10 1 -0.000018570 -0.000001571 0.000080866 11 1 -0.000018603 0.000001667 0.000080997 12 1 0.000012989 0.000002317 0.000027010 13 1 0.000124035 -0.000013176 -0.000121397 14 1 0.000124024 0.000013127 -0.000121417 15 16 -0.006430998 0.000000821 0.007725767 16 1 0.000410758 0.000046800 -0.000673485 17 1 0.000410736 -0.000047090 -0.000673538 18 8 -0.000778272 0.000001516 0.000140281 19 8 -0.000857386 -0.000000451 0.002622369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725767 RMS 0.001700552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 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 33 Maximum DWI gradient std dev = 0.005331113 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44255 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699247 -0.743299 -0.686245 2 6 0 0.699376 0.743155 -0.686449 3 6 0 1.855377 1.415709 -0.072506 4 6 0 2.896548 0.728398 0.436172 5 6 0 2.896463 -0.728621 0.436292 6 6 0 1.855188 -1.415890 -0.072229 7 6 0 -0.325472 -1.478140 -1.162805 8 6 0 -0.325184 1.478031 -1.163299 9 1 0 1.835085 2.505961 -0.064566 10 1 0 3.761264 1.229585 0.869729 11 1 0 3.761137 -1.229840 0.869896 12 1 0 1.834762 -2.506139 -0.064104 13 1 0 -1.142109 -1.096023 -1.762122 14 1 0 -1.141842 1.095853 -1.762543 15 16 0 -1.861325 0.000330 0.457219 16 1 0 -0.364765 2.555527 -1.066471 17 1 0 -0.365228 -2.555602 -1.065662 18 8 0 -3.104521 -0.000664 -0.210824 19 8 0 -1.381306 0.000540 1.780829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524802 1.471596 0.000000 4 C 2.872950 2.467400 1.347289 0.000000 5 C 2.467399 2.872954 2.437393 1.457019 0.000000 6 C 1.471596 2.524806 2.831599 2.437391 1.347288 7 C 1.348017 2.492264 3.784074 4.219829 3.674201 8 C 2.492258 1.348018 2.438967 3.674210 4.219836 9 H 3.497756 2.187249 1.090470 2.130064 3.440916 10 H 3.960969 3.468928 2.134210 1.089446 2.184106 11 H 3.468928 3.960972 3.393961 2.184107 1.089447 12 H 2.187249 3.497760 3.921911 3.440915 2.130064 13 H 2.161601 2.816153 4.260109 4.946894 4.612816 14 H 2.816116 2.161587 3.455700 4.612805 4.946866 15 S 2.901211 2.901199 4.012204 4.813303 4.813351 16 H 3.486968 2.135768 2.686295 4.028957 4.866161 17 H 2.135769 3.486973 4.657119 4.866143 4.028939 18 O 3.904636 3.905012 5.160023 6.079718 6.079514 19 O 3.311865 3.311824 3.989195 4.542897 4.542990 6 7 8 9 10 6 C 0.000000 7 C 2.438957 0.000000 8 C 3.784077 2.956171 0.000000 9 H 3.921910 4.663389 2.632606 0.000000 10 H 3.393958 5.307013 4.570994 2.492430 0.000000 11 H 2.134210 4.570985 5.307020 4.305706 2.459425 12 H 1.090470 2.632592 4.663390 5.012100 4.305704 13 H 3.455698 1.082631 2.766173 4.971888 6.031431 14 H 4.260072 2.766149 1.082629 3.705891 5.566614 15 S 4.012289 2.677535 2.677575 4.495986 5.770159 16 H 4.657130 4.035008 1.082561 2.417770 4.746694 17 H 2.686280 1.082563 4.035014 5.609188 5.924636 18 O 5.159534 3.288208 3.289143 5.541143 7.058336 19 O 3.989360 3.459228 3.459229 4.475242 5.365322 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566619 3.705868 0.000000 14 H 6.031400 4.971842 2.191875 0.000000 15 S 5.770242 4.496134 2.577738 2.577823 0.000000 16 H 5.924659 5.609199 3.797632 1.794161 3.330219 17 H 4.746674 2.417751 1.794150 3.797617 3.330204 18 O 7.058051 5.540347 2.730823 2.731719 1.411318 19 O 5.365478 4.475523 3.716473 3.716523 1.407964 16 17 18 19 16 H 0.000000 17 H 5.111129 0.000000 18 O 3.843502 3.842159 0.000000 19 O 3.958337 3.958382 2.633658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464501 0.6751411 0.6393107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2885601219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468857421436E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-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 0.000534917 -0.000088971 -0.000870426 2 6 0.000534858 0.000088347 -0.000870458 3 6 0.000255549 -0.000014880 -0.000012057 4 6 0.000023526 0.000010034 0.000466563 5 6 0.000023386 -0.000009374 0.000467262 6 6 0.000255505 0.000015032 -0.000011121 7 6 0.002475188 -0.000523629 -0.003885224 8 6 0.002475247 0.000521785 -0.003884931 9 1 0.000012681 -0.000002133 0.000021006 10 1 -0.000021816 -0.000001313 0.000084595 11 1 -0.000021848 0.000001404 0.000084722 12 1 0.000012679 0.000002153 0.000021171 13 1 0.000128242 0.000007126 -0.000143096 14 1 0.000128235 -0.000007184 -0.000143108 15 16 -0.005758054 0.000001476 0.007056866 16 1 0.000352665 0.000020617 -0.000600701 17 1 0.000352653 -0.000020870 -0.000600762 18 8 -0.000728791 0.000001117 0.000287646 19 8 -0.001034821 -0.000000738 0.002532052 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056866 RMS 0.001554686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994034 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68680 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701546 -0.743557 -0.689805 2 6 0 0.701674 0.743411 -0.690010 3 6 0 1.856461 1.415661 -0.072594 4 6 0 2.896569 0.728476 0.438059 5 6 0 2.896483 -0.728696 0.438182 6 6 0 1.856272 -1.415842 -0.072313 7 6 0 -0.316083 -1.479727 -1.177736 8 6 0 -0.315795 1.479612 -1.178228 9 1 0 1.835716 2.505898 -0.063713 10 1 0 3.760190 1.229555 0.873861 11 1 0 3.760062 -1.229805 0.874034 12 1 0 1.835393 -2.506075 -0.063243 13 1 0 -1.136715 -1.094551 -1.769216 14 1 0 -1.136448 1.094379 -1.769638 15 16 0 -1.869436 0.000332 0.467313 16 1 0 -0.349561 2.558150 -1.093114 17 1 0 -0.350025 -2.558236 -1.092307 18 8 0 -3.106690 -0.000661 -0.209787 19 8 0 -1.384655 0.000537 1.788277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525273 1.471956 0.000000 4 C 2.873514 2.467858 1.347150 0.000000 5 C 2.467858 2.873517 2.437376 1.457172 0.000000 6 C 1.471957 2.525276 2.831503 2.437375 1.347149 7 C 1.347439 2.493201 3.784780 4.219963 3.673665 8 C 2.493195 1.347439 2.438281 3.673673 4.219968 9 H 3.498184 2.187386 1.090471 2.129885 3.440890 10 H 3.961506 3.469373 2.134150 1.089425 2.184160 11 H 3.469373 3.961509 3.393861 2.184161 1.089425 12 H 2.187386 3.498187 3.921803 3.440889 2.129886 13 H 2.160446 2.814688 4.258966 4.945995 4.612281 14 H 2.814652 2.160432 3.455529 4.612270 4.945968 15 S 2.915860 2.915848 4.022060 4.821395 4.821443 16 H 3.488373 2.135618 2.685754 4.028592 4.866726 17 H 2.135619 3.488379 4.658353 4.866710 4.028576 18 O 3.909600 3.909974 5.163106 6.081978 6.081774 19 O 3.323673 3.323633 3.996280 4.547731 4.547821 6 7 8 9 10 6 C 0.000000 7 C 2.438272 0.000000 8 C 3.784782 2.959339 0.000000 9 H 3.921803 4.664386 2.631427 0.000000 10 H 3.393858 5.307096 4.570258 2.492328 0.000000 11 H 2.134150 4.570249 5.307102 4.305573 2.459360 12 H 1.090471 2.631413 4.664386 5.011973 4.305571 13 H 3.455529 1.082426 2.765771 4.970646 6.030507 14 H 4.258931 2.765749 1.082423 3.706254 5.566276 15 S 4.022144 2.703639 2.703678 4.504220 5.776588 16 H 4.658362 4.038902 1.082418 2.416160 4.745968 17 H 2.685740 1.082419 4.038907 5.610786 5.925120 18 O 5.162618 3.303339 3.304267 5.543605 7.059871 19 O 3.996440 3.482852 3.482855 4.480791 5.368061 11 12 13 14 15 11 H 0.000000 12 H 2.492329 0.000000 13 H 5.566281 3.706234 0.000000 14 H 6.030476 4.970602 2.188930 0.000000 15 S 5.776669 4.504367 2.595711 2.595796 0.000000 16 H 5.925139 5.610795 3.797229 1.794297 3.359670 17 H 4.745950 2.416142 1.794286 3.797214 3.359658 18 O 7.059585 5.542811 2.740295 2.741186 1.410412 19 O 5.368211 4.481064 3.730476 3.730530 1.407110 16 17 18 19 16 H 0.000000 17 H 5.116386 0.000000 18 O 3.863877 3.862543 0.000000 19 O 3.989388 3.989430 2.637739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334383 0.6722685 0.6380695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9791557162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534643867024E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.72D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 0.000595389 -0.000068603 -0.000918799 2 6 0.000595319 0.000067975 -0.000918835 3 6 0.000257906 -0.000008867 -0.000050207 4 6 0.000001033 0.000007739 0.000482562 5 6 0.000000910 -0.000007140 0.000483219 6 6 0.000257878 0.000008969 -0.000049351 7 6 0.002214899 -0.000299080 -0.003548326 8 6 0.002214913 0.000297409 -0.003548051 9 1 0.000013049 -0.000001704 0.000014473 10 1 -0.000025247 -0.000001258 0.000087923 11 1 -0.000025278 0.000001344 0.000088043 12 1 0.000013046 0.000001719 0.000014625 13 1 0.000128813 0.000023808 -0.000156733 14 1 0.000128811 -0.000023870 -0.000156749 15 16 -0.005094966 0.000001998 0.006386116 16 1 0.000298228 0.000001367 -0.000529148 17 1 0.000298224 -0.000001588 -0.000529207 18 8 -0.000683307 0.000000767 0.000417507 19 8 -0.001189619 -0.000000986 0.002430939 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386116 RMS 0.001412513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 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 = 0.004631241 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93103 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704311 -0.743754 -0.693905 2 6 0 0.704439 0.743605 -0.694110 3 6 0 1.857655 1.415640 -0.072869 4 6 0 2.896494 0.728543 0.440202 5 6 0 2.896407 -0.728761 0.440328 6 6 0 1.857465 -1.415820 -0.072584 7 6 0 -0.306891 -1.480621 -1.192685 8 6 0 -0.306603 1.480498 -1.193176 9 1 0 1.836448 2.505855 -0.063131 10 1 0 3.758845 1.229524 0.878576 11 1 0 3.758715 -1.229770 0.878756 12 1 0 1.836125 -2.506032 -0.062654 13 1 0 -1.130636 -1.092328 -1.777448 14 1 0 -1.130368 1.092153 -1.777871 15 16 0 -1.877286 0.000336 0.477323 16 1 0 -0.335497 2.559826 -1.118847 17 1 0 -0.335961 -2.559924 -1.118043 18 8 0 -3.108928 -0.000659 -0.208249 19 8 0 -1.388809 0.000533 1.796118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525642 1.472235 0.000000 4 C 2.873939 2.468197 1.347045 0.000000 5 C 2.468197 2.873941 2.437382 1.457304 0.000000 6 C 1.472235 2.525645 2.831460 2.437381 1.347045 7 C 1.346953 2.493701 3.785177 4.220000 3.673301 8 C 2.493695 1.346954 2.437889 3.673308 4.220004 9 H 3.498510 2.187488 1.090465 2.129761 3.440890 10 H 3.961907 3.469705 2.134107 1.089405 2.184203 11 H 3.469706 3.961908 3.393790 2.184204 1.089405 12 H 2.187488 3.498513 3.921744 3.440890 2.129761 13 H 2.159305 2.812788 4.257390 4.944828 4.611701 14 H 2.812754 2.159292 3.455424 4.611689 4.944801 15 S 2.930885 2.930872 4.031820 4.829145 4.829192 16 H 3.489329 2.135539 2.685730 4.028647 4.867344 17 H 2.135540 3.489335 4.659339 4.867331 4.028633 18 O 3.915207 3.915579 5.166350 6.084186 6.083982 19 O 3.336965 3.336927 4.004393 4.553277 4.553363 6 7 8 9 10 6 C 0.000000 7 C 2.437881 0.000000 8 C 3.785178 2.961119 0.000000 9 H 3.921743 4.664953 2.630784 0.000000 10 H 3.393788 5.307091 4.569793 2.492277 0.000000 11 H 2.134107 4.569786 5.307096 4.305480 2.459294 12 H 1.090466 2.630771 4.664953 5.011887 4.305479 13 H 3.455424 1.082255 2.764026 4.968843 6.029303 14 H 4.257356 2.764004 1.082252 3.706870 5.565967 15 S 4.031906 2.729157 2.729193 4.512376 5.782550 16 H 4.659347 4.041223 1.082270 2.415532 4.745844 17 H 2.685717 1.082272 4.041227 5.611980 5.925693 18 O 5.165864 3.318254 3.319177 5.546208 7.061222 19 O 4.004548 3.506751 3.506757 4.487285 5.371280 11 12 13 14 15 11 H 0.000000 12 H 2.492278 0.000000 13 H 5.565974 3.706852 0.000000 14 H 6.029272 4.968801 2.184481 0.000000 15 S 5.782631 4.512524 2.614459 2.614545 0.000000 16 H 5.925709 5.611987 3.795291 1.794491 3.387604 17 H 4.745828 2.415514 1.794481 3.795276 3.387595 18 O 7.060936 5.545416 2.750958 2.751845 1.409593 19 O 5.371425 4.487549 3.745848 3.745907 1.406353 16 17 18 19 16 H 0.000000 17 H 5.119750 0.000000 18 O 3.882937 3.881611 0.000000 19 O 4.019511 4.019547 2.641268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206243 0.6693290 0.6368494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6703848115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594465404242E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000639645 -0.000052977 -0.000954915 2 6 0.000639576 0.000052359 -0.000954960 3 6 0.000261185 -0.000002575 -0.000090375 4 6 -0.000023663 0.000006646 0.000495376 5 6 -0.000023774 -0.000006104 0.000495988 6 6 0.000261167 0.000002634 -0.000089596 7 6 0.001973056 -0.000128357 -0.003216850 8 6 0.001973052 0.000126860 -0.003216627 9 1 0.000014077 -0.000001174 0.000007282 10 1 -0.000028771 -0.000001329 0.000090646 11 1 -0.000028801 0.000001411 0.000090758 12 1 0.000014073 0.000001185 0.000007421 13 1 0.000126347 0.000035849 -0.000163229 14 1 0.000126346 -0.000035915 -0.000163249 15 16 -0.004462681 0.000002425 0.005736274 16 1 0.000249715 -0.000011498 -0.000461677 17 1 0.000249715 0.000011309 -0.000461731 18 8 -0.000642008 0.000000457 0.000526546 19 8 -0.001318256 -0.000001207 0.002322918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736274 RMS 0.001278070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004244389 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17527 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707531 -0.743902 -0.698564 2 6 0 0.707659 0.743751 -0.698769 3 6 0 1.858975 1.415649 -0.073376 4 6 0 2.896298 0.728603 0.442620 5 6 0 2.896211 -0.728818 0.442748 6 6 0 1.858786 -1.415830 -0.073087 7 6 0 -0.297900 -1.480919 -1.207576 8 6 0 -0.297612 1.480790 -1.208067 9 1 0 1.837331 2.505840 -0.062918 10 1 0 3.757188 1.229490 0.883921 11 1 0 3.757057 -1.229731 0.884106 12 1 0 1.837008 -2.506016 -0.062432 13 1 0 -1.123982 -1.089463 -1.786648 14 1 0 -1.123714 1.089284 -1.787071 15 16 0 -1.884825 0.000341 0.487201 16 1 0 -0.322554 2.560697 -1.143534 17 1 0 -0.323019 -2.560805 -1.142731 18 8 0 -3.111244 -0.000658 -0.206196 19 8 0 -1.393804 0.000529 1.804349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525935 1.472444 0.000000 4 C 2.874242 2.468428 1.346968 0.000000 5 C 2.468428 2.874244 2.437413 1.457420 0.000000 6 C 1.472445 2.525937 2.831479 2.437411 1.346968 7 C 1.346544 2.493830 3.785318 4.219957 3.673088 8 C 2.493825 1.346544 2.437752 3.673093 4.219960 9 H 3.498759 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184235 11 H 3.469939 3.962190 3.393748 2.184236 1.089388 12 H 2.187561 3.498761 3.921742 3.440920 2.129683 13 H 2.158189 2.810527 4.255458 4.943445 4.611098 14 H 2.810495 2.158176 3.455387 4.611086 4.943419 15 S 2.946226 2.946211 4.041458 4.836475 4.836523 16 H 3.489907 2.135521 2.686158 4.029077 4.868023 17 H 2.135522 3.489912 4.660130 4.868012 4.029065 18 O 3.921464 3.921836 5.169782 6.086324 6.086120 19 O 3.351770 3.351734 4.013600 4.559536 4.559620 6 7 8 9 10 6 C 0.000000 7 C 2.437744 0.000000 8 C 3.785318 2.961709 0.000000 9 H 3.921741 4.665158 2.630604 0.000000 10 H 3.393746 5.307016 4.569570 2.492272 0.000000 11 H 2.134077 4.569563 5.307019 4.305426 2.459221 12 H 1.090456 2.630591 4.665158 5.011855 4.305424 13 H 3.455389 1.082115 2.761131 4.966571 6.027877 14 H 4.255425 2.761110 1.082113 3.707712 5.565704 15 S 4.041545 2.754039 2.754071 4.520465 5.787962 16 H 4.660136 4.042198 1.082121 2.415750 4.746260 17 H 2.686146 1.082122 4.042202 5.612842 5.926360 18 O 5.169296 3.332992 3.333910 5.549005 7.062364 19 O 4.013748 3.530919 3.530929 4.494831 5.374965 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565711 3.707695 0.000000 14 H 6.027848 4.966532 2.178747 0.000000 15 S 5.788043 4.520615 2.633808 2.633895 0.000000 16 H 5.926373 5.612848 3.792038 1.794729 3.414002 17 H 4.746245 2.415733 1.794719 3.792023 3.413998 18 O 7.062077 5.548214 2.762704 2.763587 1.408866 19 O 5.375105 4.495084 3.762465 3.762531 1.405696 16 17 18 19 16 H 0.000000 17 H 5.121502 0.000000 18 O 3.900760 3.899442 0.000000 19 O 4.048710 4.048740 2.644219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079854 0.6663355 0.6356466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3619705559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648772190289E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-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 0.000666989 -0.000041087 -0.000976777 2 6 0.000666924 0.000040493 -0.000976839 3 6 0.000264756 0.000002448 -0.000131066 4 6 -0.000049096 0.000006345 0.000504187 5 6 -0.000049193 -0.000005855 0.000504746 6 6 0.000264738 -0.000002421 -0.000130359 7 6 0.001753952 -0.000008714 -0.002899364 8 6 0.001753953 0.000007384 -0.002899211 9 1 0.000015649 -0.000000671 -0.000000329 10 1 -0.000032251 -0.000001468 0.000092532 11 1 -0.000032279 0.000001545 0.000092634 12 1 0.000015644 0.000000678 -0.000000205 13 1 0.000121580 0.000042967 -0.000163834 14 1 0.000121582 -0.000043034 -0.000163856 15 16 -0.003876255 0.000002774 0.005124243 16 1 0.000208286 -0.000018999 -0.000400072 17 1 0.000208285 0.000018838 -0.000400113 18 8 -0.000604315 0.000000179 0.000612977 19 8 -0.001418950 -0.000001402 0.002210705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124243 RMS 0.001153889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003853749 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41951 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711176 -0.744012 -0.703776 2 6 0 0.711303 0.743858 -0.703981 3 6 0 1.860435 1.415688 -0.074154 4 6 0 2.895957 0.728656 0.445322 5 6 0 2.895870 -0.728869 0.445453 6 6 0 1.860246 -1.415868 -0.073862 7 6 0 -0.289108 -1.480745 -1.222336 8 6 0 -0.288820 1.480609 -1.222825 9 1 0 1.838415 2.505852 -0.063169 10 1 0 3.755186 1.229452 0.889918 11 1 0 3.755053 -1.229688 0.890110 12 1 0 1.838091 -2.506027 -0.062676 13 1 0 -1.116870 -1.086121 -1.796629 14 1 0 -1.116602 1.085938 -1.797054 15 16 0 -1.892014 0.000347 0.496907 16 1 0 -0.310649 2.560924 -1.167082 17 1 0 -0.311114 -2.561042 -1.166282 18 8 0 -3.113642 -0.000658 -0.203631 19 8 0 -1.399654 0.000523 1.812960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526168 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831556 2.437465 1.346913 7 C 1.346197 2.493666 3.785258 4.219855 3.672999 8 C 2.493661 1.346198 2.437818 3.673004 4.219857 9 H 3.498952 2.187612 1.090441 2.129644 3.440977 10 H 3.962375 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962376 3.393729 2.184261 1.089374 12 H 2.187612 3.498954 3.921796 3.440977 2.129644 13 H 2.157109 2.808010 4.253271 4.941917 4.610493 14 H 2.807979 2.157096 3.455411 4.610481 4.941891 15 S 2.961808 2.961791 4.050948 4.843322 4.843371 16 H 3.490184 2.135552 2.686943 4.029811 4.868755 17 H 2.135553 3.490189 4.660767 4.868746 4.029801 18 O 3.928353 3.928723 5.173418 6.088376 6.088172 19 O 3.368070 3.368039 4.023938 4.566497 4.566576 6 7 8 9 10 6 C 0.000000 7 C 2.437811 0.000000 8 C 3.785258 2.961354 0.000000 9 H 3.921795 4.665080 2.630790 0.000000 10 H 3.393728 5.306891 4.569546 2.492305 0.000000 11 H 2.134057 4.569540 5.306893 4.305404 2.459140 12 H 1.090442 2.630778 4.665080 5.011879 4.305403 13 H 3.455413 1.082003 2.757357 4.963956 6.026304 14 H 4.253240 2.757337 1.082001 3.708724 5.565494 15 S 4.051037 2.778261 2.778288 4.528503 5.792757 16 H 4.660772 4.042104 1.081973 2.416637 4.747113 17 H 2.686933 1.081974 4.042108 5.613443 5.927107 18 O 5.172932 3.347597 3.348511 5.552044 7.063273 19 O 4.024079 3.555346 3.555362 4.503513 5.379094 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565502 3.708709 0.000000 14 H 6.026275 4.963919 2.172059 0.000000 15 S 5.792837 4.528657 2.653595 2.653682 0.000000 16 H 5.927117 5.613448 3.787778 1.794995 3.438915 17 H 4.747100 2.416621 1.794986 3.787763 3.438917 18 O 7.062985 5.551253 2.775423 2.776303 1.408236 19 O 5.379227 4.503754 3.780198 3.780271 1.405139 16 17 18 19 16 H 0.000000 17 H 5.121966 0.000000 18 O 3.917488 3.916175 0.000000 19 O 4.077038 4.077060 2.646582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954979 0.6633019 0.6344565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0536298815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698065392322E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-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 0.000678290 -0.000032064 -0.000983860 2 6 0.000678237 0.000031502 -0.000983941 3 6 0.000267888 0.000005421 -0.000170078 4 6 -0.000073787 0.000006548 0.000508032 5 6 -0.000073874 -0.000006106 0.000508537 6 6 0.000267866 -0.000005419 -0.000169439 7 6 0.001559402 0.000066525 -0.002602030 8 6 0.001559427 -0.000067699 -0.002601970 9 1 0.000017570 -0.000000278 -0.000007962 10 1 -0.000035522 -0.000001632 0.000093364 11 1 -0.000035547 0.000001704 0.000093454 12 1 0.000017564 0.000000282 -0.000007849 13 1 0.000115217 0.000045570 -0.000159983 14 1 0.000115222 -0.000045635 -0.000160008 15 16 -0.003345492 0.000003061 0.004561558 16 1 0.000174124 -0.000022350 -0.000345206 17 1 0.000174121 0.000022213 -0.000345233 18 8 -0.000569236 -0.000000070 0.000676341 19 8 -0.001491470 -0.000001572 0.002096273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561558 RMS 0.001041284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003482747 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66375 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715201 -0.744094 -0.709518 2 6 0 0.715328 0.743936 -0.709724 3 6 0 1.862043 1.415750 -0.075238 4 6 0 2.895454 0.728705 0.448308 5 6 0 2.895366 -0.728915 0.448442 6 6 0 1.861853 -1.415930 -0.074942 7 6 0 -0.280506 -1.480229 -1.236896 8 6 0 -0.280217 1.480087 -1.237385 9 1 0 1.839742 2.505889 -0.063967 10 1 0 3.752817 1.229410 0.896563 11 1 0 3.752683 -1.229643 0.896761 12 1 0 1.839418 -2.506065 -0.063467 13 1 0 -1.109414 -1.082495 -1.807208 14 1 0 -1.109145 1.082309 -1.807635 15 16 0 -1.898828 0.000354 0.506407 16 1 0 -0.299650 2.560679 -1.189446 17 1 0 -0.300116 -2.560805 -1.188647 18 8 0 -3.116122 -0.000659 -0.200573 19 8 0 -1.406353 0.000515 1.821930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437537 1.457620 0.000000 6 C 1.472706 2.526359 2.831680 2.437536 1.346874 7 C 1.345903 2.493292 3.785057 4.219719 3.673010 8 C 2.493287 1.345903 2.438033 3.673014 4.219720 9 H 3.499102 2.187644 1.090425 2.129633 3.441055 10 H 3.962490 3.470185 2.134045 1.089362 2.184278 11 H 3.470186 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921897 3.441055 2.129633 13 H 2.156075 2.805353 4.250941 4.940321 4.609907 14 H 2.805324 2.156062 3.455479 4.609894 4.940296 15 S 2.977553 2.977533 4.060272 4.849641 4.849690 16 H 3.490240 2.135619 2.687980 4.030764 4.869521 17 H 2.135620 3.490245 4.661287 4.869514 4.030755 18 O 3.935829 3.936199 5.177262 6.090326 6.090121 19 O 3.385803 3.385775 4.035411 4.574128 4.574202 6 7 8 9 10 6 C 0.000000 7 C 2.438026 0.000000 8 C 3.785057 2.960316 0.000000 9 H 3.921897 4.664799 2.631237 0.000000 10 H 3.393728 5.306740 4.569676 2.492363 0.000000 11 H 2.134045 4.569671 5.306741 4.305408 2.459053 12 H 1.090426 2.631226 4.664798 5.011954 4.305407 13 H 3.455481 1.081914 2.753015 4.961140 6.024664 14 H 4.250911 2.752996 1.081911 3.709837 5.565339 15 S 4.060363 2.801821 2.801843 4.536512 5.796887 16 H 4.661291 4.041232 1.081829 2.417996 4.748284 17 H 2.687971 1.081831 4.041235 5.613848 5.927909 18 O 5.176776 3.362114 3.363026 5.555361 7.063930 19 O 4.035544 3.580021 3.580045 4.513384 5.383635 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565347 3.709824 0.000000 14 H 6.024636 4.961105 2.164804 0.000000 15 S 5.796969 4.536670 2.673678 2.673765 0.000000 16 H 5.927917 5.613851 3.782864 1.795276 3.462449 17 H 4.748273 2.417981 1.795267 3.782850 3.462460 18 O 7.063641 5.554568 2.789000 2.789878 1.407703 19 O 5.383761 4.513612 3.798911 3.798993 1.404682 16 17 18 19 16 H 0.000000 17 H 5.121484 0.000000 18 O 3.933298 3.931988 0.000000 19 O 4.104585 4.104595 2.648364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831401 0.6602426 0.6332743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7451303427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742852819286E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675657 -0.000025194 -0.000976902 2 6 0.000675623 0.000024675 -0.000977006 3 6 0.000269874 0.000006235 -0.000204968 4 6 -0.000096371 0.000007085 0.000506039 5 6 -0.000096445 -0.000006684 0.000506488 6 6 0.000269845 -0.000006254 -0.000204389 7 6 0.001389212 0.000106469 -0.002328868 8 6 0.001389274 -0.000107500 -0.002328909 9 1 0.000019594 -0.000000039 -0.000015124 10 1 -0.000038410 -0.000001797 0.000092991 11 1 -0.000038434 0.000001863 0.000093070 12 1 0.000019587 0.000000039 -0.000015024 13 1 0.000107904 0.000044560 -0.000153113 14 1 0.000107913 -0.000044622 -0.000153143 15 16 -0.002875638 0.000003296 0.004054979 16 1 0.000146688 -0.000022759 -0.000297279 17 1 0.000146680 0.000022641 -0.000297290 18 8 -0.000535640 -0.000000293 0.000717314 19 8 -0.001536913 -0.000001720 0.001981132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054979 RMS 0.000940617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156498 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90799 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719554 -0.744154 -0.715748 2 6 0 0.719681 0.743993 -0.715954 3 6 0 1.863798 1.415827 -0.076644 4 6 0 2.894780 0.728749 0.451561 5 6 0 2.894691 -0.728956 0.451698 6 6 0 1.863608 -1.416007 -0.076345 7 6 0 -0.272076 -1.479499 -1.251205 8 6 0 -0.271787 1.479351 -1.251695 9 1 0 1.841343 2.505946 -0.065365 10 1 0 3.750076 1.229368 0.903821 11 1 0 3.749940 -1.229596 0.904025 12 1 0 1.841018 -2.506122 -0.064857 13 1 0 -1.101714 -1.078779 -1.818220 14 1 0 -1.101443 1.078589 -1.818649 15 16 0 -1.905257 0.000362 0.515686 16 1 0 -0.289404 2.560119 -1.210621 17 1 0 -0.289870 -2.560254 -1.209821 18 8 0 -3.118674 -0.000661 -0.197062 19 8 0 -1.413869 0.000507 1.831230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437618 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437617 1.346848 7 C 1.345651 2.492788 3.784767 4.219567 3.673092 8 C 2.492783 1.345651 2.438340 3.673095 4.219568 9 H 3.499222 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134039 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922032 3.441146 2.129642 13 H 2.155095 2.802671 4.248577 4.938727 4.609356 14 H 2.802644 2.155083 3.455571 4.609343 4.938703 15 S 2.993387 2.993364 4.069420 4.855411 4.855462 16 H 3.490145 2.135711 2.689161 4.031848 4.870296 17 H 2.135712 3.490150 4.661716 4.870290 4.031840 18 O 3.943832 3.944202 5.181310 6.092158 6.091951 19 O 3.404865 3.404843 4.047989 4.582388 4.582458 6 7 8 9 10 6 C 0.000000 7 C 2.438334 0.000000 8 C 3.784766 2.958850 0.000000 9 H 3.922032 4.664390 2.631842 0.000000 10 H 3.393743 5.306581 4.569914 2.492435 0.000000 11 H 2.134038 4.569910 5.306581 4.305430 2.458964 12 H 1.090409 2.631832 4.664388 5.012068 4.305429 13 H 3.455573 1.081842 2.748410 4.958260 6.023032 14 H 4.248548 2.748392 1.081840 3.710976 5.565232 15 S 4.069515 2.824743 2.824760 4.544512 5.800336 16 H 4.661719 4.039859 1.081692 2.419634 4.749648 17 H 2.689153 1.081693 4.039862 5.614110 5.928734 18 O 5.180822 3.376582 3.377492 5.558974 7.064322 19 O 4.048112 3.604929 3.604963 4.524456 5.388554 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565241 3.710965 0.000000 14 H 6.023005 4.958227 2.157368 0.000000 15 S 5.800419 4.544675 2.693946 2.694032 0.000000 16 H 5.928740 5.614113 3.777645 1.795560 3.484749 17 H 4.749638 2.419620 1.795552 3.777631 3.484768 18 O 7.064031 5.558180 2.803323 2.804201 1.407264 19 O 5.388672 4.524669 3.818479 3.818571 1.404321 16 17 18 19 16 H 0.000000 17 H 5.120373 0.000000 18 O 3.948375 3.947066 0.000000 19 O 4.131452 4.131448 2.649590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708956 0.6571708 0.6320952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4363476659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783620662605E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661886 -0.000019938 -0.000957525 2 6 0.000661872 0.000019462 -0.000957652 3 6 0.000270115 0.000005258 -0.000233569 4 6 -0.000115697 0.000007844 0.000497663 5 6 -0.000115762 -0.000007482 0.000498057 6 6 0.000270076 -0.000005290 -0.000233049 7 6 0.001241798 0.000120968 -0.002082020 8 6 0.001241911 -0.000121869 -0.002082169 9 1 0.000021475 0.000000033 -0.000021345 10 1 -0.000040760 -0.000001949 0.000091356 11 1 -0.000040781 0.000002011 0.000091425 12 1 0.000021466 -0.000000035 -0.000021256 13 1 0.000100208 0.000041082 -0.000144500 14 1 0.000100223 -0.000041140 -0.000144535 15 16 -0.002468123 0.000003492 0.003607195 16 1 0.000125008 -0.000021294 -0.000256040 17 1 0.000124994 0.000021193 -0.000256036 18 8 -0.000502508 -0.000000496 0.000737453 19 8 -0.001557405 -0.000001849 0.001866547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607195 RMS 0.000851544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901167 at pt 71 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15225 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724181 -0.744198 -0.722409 2 6 0 0.724309 0.744034 -0.722617 3 6 0 1.865696 1.415911 -0.078371 4 6 0 2.893934 0.728788 0.455053 5 6 0 2.893845 -0.728993 0.455192 6 6 0 1.865506 -1.416091 -0.078069 7 6 0 -0.263799 -1.478663 -1.265227 8 6 0 -0.263509 1.478509 -1.265719 9 1 0 1.843230 2.506017 -0.067374 10 1 0 3.746972 1.229327 0.911626 11 1 0 3.746836 -1.229550 0.911836 12 1 0 1.842905 -2.506193 -0.066859 13 1 0 -1.093851 -1.075138 -1.829529 14 1 0 -1.093579 1.074943 -1.829961 15 16 0 -1.911311 0.000372 0.524740 16 1 0 -0.279758 2.559380 -1.230640 17 1 0 -0.280226 -2.559523 -1.229839 18 8 0 -3.121286 -0.000664 -0.193152 19 8 0 -1.422153 0.000497 1.840825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526640 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526641 2.832002 2.437701 1.346830 7 C 1.345435 2.492221 3.784433 4.219417 3.673222 8 C 2.492217 1.345435 2.438693 3.673225 4.219417 9 H 3.499320 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470267 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184303 1.089345 12 H 2.187672 3.499321 3.922186 3.441243 2.129660 13 H 2.154177 2.800062 4.246268 4.937195 4.608849 14 H 2.800036 2.154165 3.455667 4.608836 4.937171 15 S 3.009250 3.009223 4.078391 4.860640 4.860692 16 H 3.489960 2.135818 2.690394 4.032983 4.871056 17 H 2.135819 3.489965 4.662074 4.871051 4.032976 18 O 3.952287 3.952658 5.185542 6.093861 6.093653 19 O 3.425126 3.425110 4.061608 4.591228 4.591293 6 7 8 9 10 6 C 0.000000 7 C 2.438688 0.000000 8 C 3.784432 2.957172 0.000000 9 H 3.922186 4.663914 2.632518 0.000000 10 H 3.393766 5.306429 4.570217 2.492511 0.000000 11 H 2.134036 4.570213 5.306429 4.305464 2.458877 12 H 1.090393 2.632509 4.663913 5.012209 4.305463 13 H 3.455670 1.081783 2.743804 4.955432 6.021467 14 H 4.246241 2.743786 1.081781 3.712079 5.565166 15 S 4.078491 2.847072 2.847083 4.552519 5.803118 16 H 4.662076 4.038223 1.081562 2.421387 4.751095 17 H 2.690386 1.081564 4.038226 5.614275 5.929552 18 O 5.185053 3.391026 3.391938 5.562884 7.064445 19 O 4.061721 3.630049 3.630095 4.536692 5.393820 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565174 3.712069 0.000000 14 H 6.021441 4.955401 2.150081 0.000000 15 S 5.803203 4.552690 2.714322 2.714407 0.000000 16 H 5.929557 5.614277 3.772418 1.795840 3.505973 17 H 4.751086 2.421373 1.795832 3.772404 3.506001 18 O 7.064152 5.562087 2.818282 2.819161 1.406915 19 O 5.393930 4.536887 3.838784 3.838888 1.404049 16 17 18 19 16 H 0.000000 17 H 5.118903 0.000000 18 O 3.962889 3.961578 0.000000 19 O 4.157745 4.157724 2.650304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587557 0.6540977 0.6309152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1272979445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820816772142E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 0.000639908 -0.000015899 -0.000927823 2 6 0.000639918 0.000015470 -0.000927979 3 6 0.000268179 0.000003074 -0.000254424 4 6 -0.000130934 0.000008737 0.000482842 5 6 -0.000130992 -0.000008409 0.000483186 6 6 0.000268130 -0.000003114 -0.000253958 7 6 0.001114829 0.000119134 -0.001862065 8 6 0.001115000 -0.000119921 -0.001862317 9 1 0.000023006 -0.000000050 -0.000026274 10 1 -0.000042445 -0.000002083 0.000088504 11 1 -0.000042464 0.000002139 0.000088562 12 1 0.000022995 0.000000046 -0.000026196 13 1 0.000092583 0.000036246 -0.000135159 14 1 0.000092603 -0.000036300 -0.000135199 15 16 -0.002121377 0.000003655 0.003217587 16 1 0.000107971 -0.000018830 -0.000220980 17 1 0.000107951 0.000018743 -0.000220958 18 8 -0.000469071 -0.000000678 0.000738971 19 8 -0.001555792 -0.000001959 0.001753680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217587 RMS 0.000773243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745990 at pt 71 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39651 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729031 -0.744232 -0.729438 2 6 0 0.729159 0.744064 -0.729647 3 6 0 1.867725 1.415995 -0.080401 4 6 0 2.892926 0.728823 0.458741 5 6 0 2.892837 -0.729026 0.458883 6 6 0 1.867534 -1.416176 -0.080095 7 6 0 -0.255653 -1.477803 -1.278948 8 6 0 -0.255361 1.477643 -1.279442 9 1 0 1.845396 2.506095 -0.069963 10 1 0 3.743536 1.229289 0.919889 11 1 0 3.743398 -1.229507 0.920103 12 1 0 1.845070 -2.506271 -0.069442 13 1 0 -1.085882 -1.071692 -1.841036 14 1 0 -1.085608 1.071493 -1.841472 15 16 0 -1.917013 0.000382 0.533581 16 1 0 -0.270574 2.558566 -1.249570 17 1 0 -0.271045 -2.558716 -1.248766 18 8 0 -3.123935 -0.000669 -0.188911 19 8 0 -1.431138 0.000485 1.850677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437784 1.346817 7 C 1.345248 2.491642 3.784087 4.219279 3.673379 8 C 2.491638 1.345248 2.439056 3.673381 4.219278 9 H 3.499400 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470286 3.962612 3.393794 2.184311 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153321 2.797594 4.244080 4.935762 4.608389 14 H 2.797569 2.153310 3.455752 4.608377 4.935739 15 S 3.025098 3.025067 4.087196 4.865361 4.865416 16 H 3.489731 2.135931 2.691607 4.034107 4.871780 17 H 2.135932 3.489735 4.662375 4.871776 4.034102 18 O 3.961112 3.961484 5.189930 6.095427 6.095218 19 O 3.446437 3.446428 4.076178 4.600597 4.600656 6 7 8 9 10 6 C 0.000000 7 C 2.439051 0.000000 8 C 3.784086 2.955446 0.000000 9 H 3.922346 4.663421 2.633198 0.000000 10 H 3.393793 5.306292 4.570549 2.492584 0.000000 11 H 2.134035 4.570545 5.306292 4.305504 2.458796 12 H 1.090379 2.633190 4.663419 5.012366 4.305503 13 H 3.455756 1.081734 2.739391 4.952742 6.020008 14 H 4.244054 2.739374 1.081732 3.713100 5.565127 15 S 4.087301 2.868869 2.868874 4.560546 5.805278 16 H 4.662376 4.036503 1.081443 2.423129 4.752537 17 H 2.691600 1.081444 4.036506 5.614375 5.930337 18 O 5.189438 3.405459 3.406373 5.567069 7.064303 19 O 4.076279 3.655360 3.655420 4.550013 5.399405 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565136 3.713091 0.000000 14 H 6.019983 4.952712 2.143186 0.000000 15 S 5.805366 4.560725 2.734763 2.734847 0.000000 16 H 5.930341 5.614376 3.767404 1.796110 3.526286 17 H 4.752530 2.423117 1.796103 3.767391 3.526323 18 O 7.064008 5.566267 2.833773 2.834655 1.406647 19 O 5.399506 4.550189 3.859730 3.859847 1.403858 16 17 18 19 16 H 0.000000 17 H 5.117282 0.000000 18 O 3.976977 3.975661 0.000000 19 O 4.183565 4.183524 2.650563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467185 0.6510317 0.6297306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8181235697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854841994357E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612382 -0.000012799 -0.000890058 2 6 0.000612414 0.000012417 -0.000890233 3 6 0.000263830 0.000000293 -0.000267005 4 6 -0.000141605 0.000009660 0.000462045 5 6 -0.000141657 -0.000009362 0.000462344 6 6 0.000263770 -0.000000339 -0.000266583 7 6 0.001005722 0.000108339 -0.001668304 8 6 0.001005955 -0.000109025 -0.001668659 9 1 0.000024045 -0.000000253 -0.000029735 10 1 -0.000043391 -0.000002194 0.000084575 11 1 -0.000043407 0.000002246 0.000084623 12 1 0.000024033 0.000000246 -0.000029665 13 1 0.000085356 0.000030964 -0.000125811 14 1 0.000085382 -0.000031012 -0.000125857 15 16 -0.001831555 0.000003791 0.002883040 16 1 0.000094529 -0.000016010 -0.000191454 17 1 0.000094501 0.000015934 -0.000191419 18 8 -0.000434935 -0.000000841 0.000724499 19 8 -0.001535371 -0.000002055 0.001643656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883040 RMS 0.000704613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712958 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64078 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734057 -0.744257 -0.736765 2 6 0 0.734185 0.744087 -0.736976 3 6 0 1.869867 1.416075 -0.082699 4 6 0 2.891775 0.728854 0.462574 5 6 0 2.891685 -0.729054 0.462718 6 6 0 1.869676 -1.416256 -0.082389 7 6 0 -0.247616 -1.476975 -1.292371 8 6 0 -0.247322 1.476809 -1.292869 9 1 0 1.847817 2.506175 -0.073069 10 1 0 3.739808 1.229254 0.928503 11 1 0 3.739669 -1.229468 0.928722 12 1 0 1.847490 -2.506352 -0.072540 13 1 0 -1.077841 -1.068515 -1.852678 14 1 0 -1.077564 1.068312 -1.853120 15 16 0 -1.922405 0.000395 0.542234 16 1 0 -0.261739 2.557748 -1.267504 17 1 0 -0.262212 -2.557905 -1.266695 18 8 0 -3.126597 -0.000674 -0.184418 19 8 0 -1.440750 0.000472 1.860751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468674 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832331 2.437861 1.346808 7 C 1.345085 2.491086 3.783751 4.219157 3.673545 8 C 2.491083 1.345086 2.439403 3.673547 4.219157 9 H 3.499466 2.187671 1.090365 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393822 2.184317 1.089334 12 H 2.187671 3.499467 3.922503 3.441429 2.129702 13 H 2.152529 2.795310 4.242051 4.934448 4.607975 14 H 2.795286 2.152518 3.455818 4.607962 4.934426 15 S 3.040911 3.040876 4.095854 4.869633 4.869690 16 H 3.489489 2.136046 2.692753 4.035179 4.872455 17 H 2.136047 3.489493 4.662630 4.872452 4.035174 18 O 3.970221 3.970595 5.194437 6.096852 6.096642 19 O 3.468645 3.468643 4.091590 4.610446 4.610498 6 7 8 9 10 6 C 0.000000 7 C 2.439399 0.000000 8 C 3.783750 2.953784 0.000000 9 H 3.922503 4.662941 2.633840 0.000000 10 H 3.393821 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570881 5.306175 4.305544 2.458722 12 H 1.090366 2.633832 4.662940 5.012526 4.305543 13 H 3.455822 1.081692 2.735292 4.950242 6.018675 14 H 4.242026 2.735276 1.081690 3.714012 5.565105 15 S 4.095965 2.890211 2.890209 4.568600 5.806888 16 H 4.662631 4.034824 1.081332 2.424780 4.753915 17 H 2.692747 1.081334 4.034827 5.614434 5.931073 18 O 5.193941 3.419877 3.420796 5.571489 7.063910 19 O 4.091678 3.680842 3.680918 4.564305 5.405291 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565114 3.714004 0.000000 14 H 6.018651 4.950214 2.136827 0.000000 15 S 5.806980 4.568789 2.755261 2.755345 0.000000 16 H 5.931076 5.614435 3.762743 1.796368 3.545845 17 H 4.753909 2.424769 1.796360 3.762730 3.545893 18 O 7.063612 5.570680 2.849697 2.850585 1.406450 19 O 5.405383 4.564460 3.881235 3.881368 1.403737 16 17 18 19 16 H 0.000000 17 H 5.115653 0.000000 18 O 3.990741 3.989417 0.000000 19 O 4.209003 4.208937 2.650433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347872 0.6479780 0.6285385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5090420869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886047708224E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581465 -0.000010446 -0.000846451 2 6 0.000581519 0.000010107 -0.000846648 3 6 0.000257073 -0.000002580 -0.000271646 4 6 -0.000147630 0.000010523 0.000436191 5 6 -0.000147675 -0.000010254 0.000436446 6 6 0.000256999 0.000002534 -0.000271263 7 6 0.000911986 0.000093850 -0.001499093 8 6 0.000912283 -0.000094444 -0.001499544 9 1 0.000024533 -0.000000524 -0.000031727 10 1 -0.000043578 -0.000002280 0.000079771 11 1 -0.000043591 0.000002327 0.000079811 12 1 0.000024520 0.000000517 -0.000031666 13 1 0.000078738 0.000025857 -0.000116913 14 1 0.000078769 -0.000025902 -0.000116965 15 16 -0.001593273 0.000003913 0.002598706 16 1 0.000083808 -0.000013255 -0.000166770 17 1 0.000083771 0.000013190 -0.000166720 18 8 -0.000400037 -0.000000992 0.000696945 19 8 -0.001499681 -0.000002140 0.001537534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598706 RMS 0.000644449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804869 at pt 71 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88506 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739218 -0.744277 -0.744324 2 6 0 0.739347 0.744103 -0.744536 3 6 0 1.872103 1.416147 -0.085220 4 6 0 2.890505 0.728881 0.466497 5 6 0 2.890415 -0.729079 0.466643 6 6 0 1.871912 -1.416329 -0.084907 7 6 0 -0.239664 -1.476210 -1.305516 8 6 0 -0.239367 1.476039 -1.306018 9 1 0 1.850456 2.506253 -0.076599 10 1 0 3.735841 1.229224 0.937352 11 1 0 3.735701 -1.229433 0.937576 12 1 0 1.850127 -2.506430 -0.076064 13 1 0 -1.069740 -1.065637 -1.864423 14 1 0 -1.069459 1.065429 -1.864871 15 16 0 -1.927537 0.000408 0.550737 16 1 0 -0.253158 2.556969 -1.284553 17 1 0 -0.253636 -2.557133 -1.283737 18 8 0 -3.129244 -0.000682 -0.179754 19 8 0 -1.450909 0.000457 1.871011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472914 0.000000 4 C 2.874772 2.468666 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437930 1.346799 7 C 1.344943 2.490572 3.783439 4.219053 3.673710 8 C 2.490569 1.344944 2.439722 3.673711 4.219053 9 H 3.499521 2.187664 1.090354 2.129720 3.441511 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393848 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151796 2.793225 4.240196 4.933257 4.607599 14 H 2.793202 2.151785 3.455857 4.607587 4.933236 15 S 3.056685 3.056646 4.104391 4.873530 4.873590 16 H 3.489253 2.136157 2.693809 4.036174 4.873074 17 H 2.136158 3.489257 4.662849 4.873072 4.036170 18 O 3.979532 3.979909 5.199020 6.098137 6.097924 19 O 3.491598 3.491606 4.107728 4.620729 4.620775 6 7 8 9 10 6 C 0.000000 7 C 2.439718 0.000000 8 C 3.783438 2.952249 0.000000 9 H 3.922649 4.662493 2.634421 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571202 5.306077 4.305583 2.458656 12 H 1.090355 2.634413 4.662492 5.012683 4.305582 13 H 3.455861 1.081654 2.731566 4.947955 6.017470 14 H 4.240172 2.731550 1.081651 3.714807 5.565087 15 S 4.104509 2.911183 2.911175 4.576684 5.808038 16 H 4.662850 4.033256 1.081231 2.426297 4.755196 17 H 2.693804 1.081233 4.033258 5.614469 5.931750 18 O 5.198520 3.434267 3.435194 5.576089 7.063284 19 O 4.107801 3.706478 3.706573 4.579433 5.411466 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565096 3.714800 0.000000 14 H 6.017447 4.947928 2.131066 0.000000 15 S 5.808134 4.576883 2.775836 2.775919 0.000000 16 H 5.931753 5.614470 3.758501 1.796610 3.564805 17 H 4.755190 2.426286 1.796603 3.758489 3.564863 18 O 7.062983 5.575272 2.865972 2.866867 1.406313 19 O 5.411548 4.579565 3.903243 3.903394 1.403673 16 17 18 19 16 H 0.000000 17 H 5.114102 0.000000 18 O 4.004251 4.002916 0.000000 19 O 4.234140 4.234047 2.649989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229673 0.6449391 0.6273360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2002829313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914738394681E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.58D-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 0.000548834 -0.000008688 -0.000799067 2 6 0.000548909 0.000008392 -0.000799287 3 6 0.000248097 -0.000005206 -0.000269372 4 6 -0.000149257 0.000011230 0.000406501 5 6 -0.000149298 -0.000010987 0.000406721 6 6 0.000248011 0.000005160 -0.000269027 7 6 0.000831362 0.000078928 -0.001352167 8 6 0.000831724 -0.000079444 -0.001352707 9 1 0.000024478 -0.000000814 -0.000032397 10 1 -0.000043040 -0.000002337 0.000074337 11 1 -0.000043051 0.000002379 0.000074370 12 1 0.000024463 0.000000806 -0.000032341 13 1 0.000072824 0.000021280 -0.000108708 14 1 0.000072861 -0.000021320 -0.000108767 15 16 -0.001400197 0.000004019 0.002358721 16 1 0.000075136 -0.000010797 -0.000146231 17 1 0.000075092 0.000010739 -0.000146168 18 8 -0.000364635 -0.000001128 0.000659308 19 8 -0.001452312 -0.000002213 0.001436281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358721 RMS 0.000591587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997022 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12935 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744481 -0.744292 -0.752050 2 6 0 0.744611 0.744116 -0.752264 3 6 0 1.874413 1.416211 -0.087916 4 6 0 2.889146 0.728905 0.470453 5 6 0 2.889056 -0.729101 0.470601 6 6 0 1.874221 -1.416394 -0.087599 7 6 0 -0.231774 -1.475522 -1.318410 8 6 0 -0.231473 1.475346 -1.318918 9 1 0 1.853267 2.506326 -0.080450 10 1 0 3.731695 1.229197 0.946323 11 1 0 3.731554 -1.229402 0.946550 12 1 0 1.852937 -2.506504 -0.079909 13 1 0 -1.061577 -1.063058 -1.876263 14 1 0 -1.061291 1.062846 -1.876718 15 16 0 -1.932465 0.000423 0.559130 16 1 0 -0.244760 2.556252 -1.300836 17 1 0 -0.245243 -2.556421 -1.300012 18 8 0 -3.131846 -0.000691 -0.175000 19 8 0 -1.461538 0.000440 1.881428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468665 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344817 2.490108 3.783155 4.218965 3.673864 8 C 2.490105 1.344818 2.440005 3.673866 4.218965 9 H 3.499567 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470327 2.134038 1.089326 2.184326 11 H 3.470328 3.962647 3.393871 2.184327 1.089326 12 H 2.187656 3.499568 3.922782 3.441584 2.129733 13 H 2.151119 2.791338 4.238514 4.932182 4.607254 14 H 2.791315 2.151108 3.455870 4.607242 4.932162 15 S 3.072432 3.072388 4.112840 4.877139 4.877203 16 H 3.489034 2.136264 2.694766 4.037082 4.873636 17 H 2.136265 3.489038 4.663039 4.873634 4.037078 18 O 3.988965 3.989347 5.203636 6.099285 6.099069 19 O 3.515161 3.515179 4.124476 4.631411 4.631450 6 7 8 9 10 6 C 0.000000 7 C 2.440001 0.000000 8 C 3.783154 2.950868 0.000000 9 H 3.922782 4.662087 2.634932 0.000000 10 H 3.393870 5.305997 4.571499 2.492751 0.000000 11 H 2.134038 4.571497 5.305996 4.305618 2.458599 12 H 1.090345 2.634925 4.662086 5.012830 4.305618 13 H 3.455875 1.081619 2.728223 4.945884 6.016384 14 H 4.238491 2.728208 1.081617 3.715490 5.565065 15 S 4.112966 2.931881 2.931866 4.584799 5.808830 16 H 4.663039 4.031833 1.081139 2.427664 4.756363 17 H 2.694761 1.081140 4.031835 5.614489 5.932366 18 O 5.203130 3.448614 3.449551 5.580809 7.062449 19 O 4.124533 3.732258 3.732376 4.595255 5.417927 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565074 3.715483 0.000000 14 H 6.016362 4.945858 2.125905 0.000000 15 S 5.808931 4.585011 2.796530 2.796613 0.000000 16 H 5.932368 5.614490 3.754692 1.796837 3.583307 17 H 4.756358 2.427654 1.796830 3.754680 3.583376 18 O 7.062144 5.579983 2.882522 2.883428 1.406224 19 O 5.417999 4.595362 3.925715 3.925885 1.403654 16 17 18 19 16 H 0.000000 17 H 5.112673 0.000000 18 O 4.017553 4.016203 0.000000 19 O 4.259053 4.258929 2.649307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112640 0.6419146 0.6261205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8920383400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941177754925E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-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 0.000515732 -0.000007405 -0.000749772 2 6 0.000515827 0.000007151 -0.000750009 3 6 0.000237276 -0.000007392 -0.000261611 4 6 -0.000146999 0.000011710 0.000374333 5 6 -0.000147038 -0.000011490 0.000374523 6 6 0.000237179 0.000007347 -0.000261294 7 6 0.000761877 0.000065291 -0.001224949 8 6 0.000762301 -0.000065738 -0.001225573 9 1 0.000023941 -0.000001079 -0.000031980 10 1 -0.000041863 -0.000002363 0.000068527 11 1 -0.000041873 0.000002401 0.000068554 12 1 0.000023925 0.000001071 -0.000031930 13 1 0.000067631 0.000017367 -0.000101292 14 1 0.000067674 -0.000017403 -0.000101357 15 16 -0.001245593 0.000004119 0.002156800 16 1 0.000068021 -0.000008724 -0.000129169 17 1 0.000067969 0.000008673 -0.000129096 18 8 -0.000329209 -0.000001256 0.000614583 19 8 -0.001396777 -0.000002281 0.001340711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156800 RMS 0.000544990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248334 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37364 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749817 -0.744304 -0.759885 2 6 0 0.749948 0.744125 -0.760102 3 6 0 1.876777 1.416267 -0.090737 4 6 0 2.887729 0.728926 0.474389 5 6 0 2.887638 -0.729119 0.474539 6 6 0 1.876583 -1.416449 -0.090417 7 6 0 -0.223922 -1.474913 -1.331091 8 6 0 -0.223617 1.474734 -1.331606 9 1 0 1.856204 2.506392 -0.084518 10 1 0 3.727428 1.229174 0.955307 11 1 0 3.727286 -1.229374 0.955537 12 1 0 1.855872 -2.506571 -0.083970 13 1 0 -1.053338 -1.060760 -1.888205 14 1 0 -1.053046 1.060544 -1.888669 15 16 0 -1.937249 0.000440 0.567460 16 1 0 -0.236484 2.555604 -1.316472 17 1 0 -0.236975 -2.555779 -1.315638 18 8 0 -3.134378 -0.000701 -0.170234 19 8 0 -1.472569 0.000421 1.891981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468664 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832716 2.438043 1.346784 7 C 1.344706 2.489695 3.782900 4.218890 3.674005 8 C 2.489692 1.344706 2.440252 3.674006 4.218890 9 H 3.499605 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150492 2.789636 4.236995 4.931210 4.606933 14 H 2.789614 2.150482 3.455859 4.606921 4.931190 15 S 3.088173 3.088125 4.121235 4.880549 4.880617 16 H 3.488836 2.136365 2.695624 4.037901 4.874143 17 H 2.136366 3.488840 4.663205 4.874142 4.037898 18 O 3.998451 3.998838 5.208243 6.100301 6.100082 19 O 3.539210 3.539240 4.141727 4.642465 4.642496 6 7 8 9 10 6 C 0.000000 7 C 2.440248 0.000000 8 C 3.782899 2.949647 0.000000 9 H 3.922898 4.661723 2.635375 0.000000 10 H 3.393889 5.305927 4.571764 2.492789 0.000000 11 H 2.134038 4.571762 5.305927 4.305649 2.458548 12 H 1.090337 2.635369 4.661722 5.012962 4.305648 13 H 3.455863 1.081586 2.725246 4.944016 6.015403 14 H 4.236972 2.725231 1.081584 3.716069 5.565030 15 S 4.121370 2.952397 2.952376 4.592946 5.809369 16 H 4.663205 4.030564 1.081053 2.428884 4.757415 17 H 2.695620 1.081055 4.030566 5.614501 5.932921 18 O 5.207729 3.462895 3.463845 5.585586 7.061432 19 O 4.141768 3.758180 3.758322 4.611633 5.424680 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565039 3.716064 0.000000 14 H 6.015381 4.943991 2.121305 0.000000 15 S 5.809476 4.593172 2.817398 2.817482 0.000000 16 H 5.932922 5.614502 3.751296 1.797049 3.601481 17 H 4.757411 2.428875 1.797042 3.751284 3.601561 18 O 7.061122 5.584749 2.899289 2.900208 1.406170 19 O 5.424741 4.611714 3.948628 3.948819 1.403668 16 17 18 19 16 H 0.000000 17 H 5.111383 0.000000 18 O 4.030676 4.029307 0.000000 19 O 4.283811 4.283651 2.648460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996821 0.6389026 0.6248891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5844415772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965596445053E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483081 -0.000006505 -0.000700174 2 6 0.000483189 0.000006287 -0.000700436 3 6 0.000225120 -0.000009066 -0.000249940 4 6 -0.000141560 0.000011933 0.000341043 5 6 -0.000141595 -0.000011737 0.000341208 6 6 0.000225004 0.000009029 -0.000249650 7 6 0.000701833 0.000053617 -0.001114824 8 6 0.000702317 -0.000054006 -0.001115515 9 1 0.000023017 -0.000001289 -0.000030743 10 1 -0.000040161 -0.000002357 0.000062581 11 1 -0.000040166 0.000002391 0.000062598 12 1 0.000023002 0.000001281 -0.000030706 13 1 0.000063113 0.000014119 -0.000094655 14 1 0.000063164 -0.000014151 -0.000094728 15 16 -0.001122793 0.000004217 0.001986751 16 1 0.000062105 -0.000007038 -0.000114977 17 1 0.000062051 0.000006992 -0.000114897 18 8 -0.000294356 -0.000001370 0.000565630 19 8 -0.001336367 -0.000002349 0.001251435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986751 RMS 0.000503791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517195 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61794 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755204 -0.744314 -0.767781 2 6 0 0.755337 0.744132 -0.768000 3 6 0 1.879175 1.416314 -0.093638 4 6 0 2.886283 0.728944 0.478258 5 6 0 2.886191 -0.729136 0.478410 6 6 0 1.878980 -1.416497 -0.093315 7 6 0 -0.216088 -1.474380 -1.343590 8 6 0 -0.215778 1.474196 -1.344114 9 1 0 1.859220 2.506449 -0.088706 10 1 0 3.723099 1.229153 0.964208 11 1 0 3.722957 -1.229350 0.964441 12 1 0 1.858886 -2.506629 -0.088153 13 1 0 -1.045005 -1.058717 -1.900264 14 1 0 -1.044706 1.058497 -1.900739 15 16 0 -1.941942 0.000459 0.575767 16 1 0 -0.228286 2.555026 -1.331569 17 1 0 -0.228785 -2.555205 -1.330722 18 8 0 -3.136814 -0.000714 -0.165524 19 8 0 -1.483939 0.000400 1.902649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 C 1.344605 2.489331 3.782674 4.218824 3.674128 8 C 2.489328 1.344606 2.440465 3.674129 4.218824 9 H 3.499636 2.187639 1.090329 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149911 2.788102 4.235623 4.930327 4.606627 14 H 2.788081 2.149901 3.455825 4.606615 4.930307 15 S 3.103934 3.103880 4.129611 4.883846 4.883918 16 H 3.488661 2.136460 2.696392 4.038637 4.874598 17 H 2.136461 3.488664 4.663350 4.874597 4.038634 18 O 4.007925 4.008318 5.212800 6.101193 6.100970 19 O 3.563644 3.563687 4.159388 4.653870 4.653893 6 7 8 9 10 6 C 0.000000 7 C 2.440461 0.000000 8 C 3.782673 2.948577 0.000000 9 H 3.922999 4.661400 2.635757 0.000000 10 H 3.393905 5.305867 4.571995 2.492821 0.000000 11 H 2.134038 4.571993 5.305866 4.305674 2.458503 12 H 1.090330 2.635750 4.661399 5.013079 4.305673 13 H 3.455829 1.081556 2.722603 4.942335 6.014512 14 H 4.235601 2.722588 1.081554 3.716560 5.564980 15 S 4.129756 2.972819 2.972791 4.601124 5.809756 16 H 4.663350 4.029443 1.080975 2.429969 4.758357 17 H 2.696388 1.080976 4.029445 5.614510 5.933419 18 O 5.212278 3.477092 3.478058 5.590360 7.060260 19 O 4.159411 3.784243 3.784413 4.628444 5.431736 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564989 3.716554 0.000000 14 H 6.014491 4.942311 2.117214 0.000000 15 S 5.809869 4.601366 2.838499 2.838583 0.000000 16 H 5.933420 5.614510 3.748277 1.797247 3.619442 17 H 4.758353 2.429960 1.797240 3.748265 3.619534 18 O 7.059945 5.589509 2.916223 2.917159 1.406141 19 O 5.431785 4.628495 3.971969 3.972185 1.403703 16 17 18 19 16 H 0.000000 17 H 5.110232 0.000000 18 O 4.043637 4.042245 0.000000 19 O 4.308473 4.308274 2.647515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882256 0.6359004 0.6236393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2775718894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988199569355E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 0.000451587 -0.000005878 -0.000651659 2 6 0.000451717 0.000005694 -0.000651924 3 6 0.000212115 -0.000010245 -0.000235815 4 6 -0.000133674 0.000011880 0.000307817 5 6 -0.000133708 -0.000011703 0.000307956 6 6 0.000212002 0.000010209 -0.000235544 7 6 0.000649759 0.000043990 -0.001019301 8 6 0.000650299 -0.000044326 -0.001020062 9 1 0.000021826 -0.000001431 -0.000028973 10 1 -0.000038069 -0.000002321 0.000056708 11 1 -0.000038076 0.000002351 0.000056727 12 1 0.000021807 0.000001424 -0.000028931 13 1 0.000059212 0.000011467 -0.000088749 14 1 0.000059266 -0.000011495 -0.000088824 15 16 -0.001025510 0.000004315 0.001842818 16 1 0.000057139 -0.000005692 -0.000103130 17 1 0.000057073 0.000005652 -0.000103039 18 8 -0.000260745 -0.000001484 0.000515031 19 8 -0.001274021 -0.000002408 0.001168893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842818 RMS 0.000467285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003771204 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86224 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760623 -0.744321 -0.775694 2 6 0 0.760758 0.744137 -0.775917 3 6 0 1.881593 1.416353 -0.096582 4 6 0 2.884837 0.728961 0.482020 5 6 0 2.884745 -0.729150 0.482173 6 6 0 1.881397 -1.416536 -0.096256 7 6 0 -0.208255 -1.473916 -1.355941 8 6 0 -0.207937 1.473729 -1.356474 9 1 0 1.862275 2.506499 -0.092931 10 1 0 3.718760 1.229135 0.972944 11 1 0 3.718617 -1.229328 0.973180 12 1 0 1.861938 -2.506679 -0.092372 13 1 0 -1.036560 -1.056900 -1.912456 14 1 0 -1.036252 1.056676 -1.912943 15 16 0 -1.946594 0.000480 0.584086 16 1 0 -0.220127 2.554513 -1.346217 17 1 0 -0.220636 -2.554697 -1.345356 18 8 0 -3.139134 -0.000728 -0.160925 19 8 0 -1.495601 0.000377 1.913419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346770 0.000000 5 C 2.468675 2.874837 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832889 2.438125 1.346769 7 C 1.344515 2.489010 3.782473 4.218766 3.674233 8 C 2.489008 1.344515 2.440647 3.674234 4.218766 9 H 3.499661 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393918 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129753 13 H 2.149372 2.786719 4.234382 4.929520 4.606333 14 H 2.786698 2.149362 3.455771 4.606321 4.929501 15 S 3.119737 3.119678 4.137997 4.887109 4.887186 16 H 3.488506 2.136549 2.697077 4.039294 4.875007 17 H 2.136550 3.488510 4.663480 4.875006 4.039292 18 O 4.017334 4.017735 5.217275 6.101971 6.101745 19 O 3.588378 3.588435 4.177383 4.665617 4.665630 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782472 2.947645 0.000000 9 H 3.923083 4.661115 2.636083 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572193 5.305811 4.305694 2.458463 12 H 1.090324 2.636077 4.661114 5.013178 4.305694 13 H 3.455776 1.081527 2.720259 4.940822 6.013697 14 H 4.234361 2.720244 1.081525 3.716973 5.564911 15 S 4.138153 2.993221 2.993187 4.609335 5.810081 16 H 4.663479 4.028459 1.080902 2.430932 4.759198 17 H 2.697073 1.080904 4.028461 5.614516 5.933864 18 O 5.216744 3.491188 3.492173 5.595078 7.058961 19 O 4.177386 3.810448 3.810649 4.645580 5.439108 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564920 3.716968 0.000000 14 H 6.013677 4.940798 2.113576 0.000000 15 S 5.810201 4.609594 2.859884 2.859970 0.000000 16 H 5.933866 5.614516 3.745596 1.797430 3.637286 17 H 4.759194 2.430924 1.797423 3.745584 3.637390 18 O 7.058640 5.594212 2.933287 2.934243 1.406127 19 O 5.439145 4.645600 3.995732 3.995975 1.403752 16 17 18 19 16 H 0.000000 17 H 5.109210 0.000000 18 O 4.056449 4.055029 0.000000 19 O 4.333090 4.332846 2.646527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768983 0.6329048 0.6223681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9714729239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917265851E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.52D-09 Max=7.82D-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 0.000421731 -0.000005479 -0.000605288 2 6 0.000421887 0.000005332 -0.000605573 3 6 0.000198868 -0.000010977 -0.000220529 4 6 -0.000124134 0.000011600 0.000275666 5 6 -0.000124168 -0.000011441 0.000275791 6 6 0.000198747 0.000010944 -0.000220274 7 6 0.000604441 0.000036220 -0.000936182 8 6 0.000605035 -0.000036513 -0.000937008 9 1 0.000020459 -0.000001507 -0.000026896 10 1 -0.000035725 -0.000002259 0.000051081 11 1 -0.000035731 0.000002285 0.000051095 12 1 0.000020441 0.000001498 -0.000026856 13 1 0.000055842 0.000009316 -0.000083478 14 1 0.000055900 -0.000009341 -0.000083557 15 16 -0.000948220 0.000004425 0.001720017 16 1 0.000052923 -0.000004628 -0.000093176 17 1 0.000052845 0.000004592 -0.000093070 18 8 -0.000228879 -0.000001595 0.000465057 19 8 -0.001212262 -0.000002473 0.001093178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720017 RMS 0.000434910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003992630 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10654 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766060 -0.744326 -0.783593 2 6 0 0.766197 0.744140 -0.783820 3 6 0 1.884018 1.416385 -0.099539 4 6 0 2.883417 0.728975 0.485641 5 6 0 2.883325 -0.729163 0.485796 6 6 0 1.883820 -1.416569 -0.099209 7 6 0 -0.200408 -1.473514 -1.368165 8 6 0 -0.200082 1.473323 -1.368711 9 1 0 1.865334 2.506540 -0.097128 10 1 0 3.714457 1.229119 0.981451 11 1 0 3.714314 -1.229308 0.981689 12 1 0 1.864994 -2.506721 -0.096563 13 1 0 -1.027988 -1.055283 -1.924795 14 1 0 -1.027671 1.055056 -1.925296 15 16 0 -1.951244 0.000502 0.592447 16 1 0 -0.211981 2.554060 -1.360493 17 1 0 -0.212503 -2.554248 -1.359614 18 8 0 -3.141321 -0.000745 -0.156482 19 8 0 -1.507516 0.000352 1.924279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472983 2.527140 2.832954 2.438156 1.346762 7 C 1.344432 2.488729 3.782295 4.218712 3.674321 8 C 2.488727 1.344433 2.440801 3.674322 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393926 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129754 13 H 2.148870 2.785471 4.233259 4.928780 4.606047 14 H 2.785450 2.148860 3.455703 4.606035 4.928761 15 S 3.135601 3.135537 4.146420 4.890401 4.890484 16 H 3.488371 2.136632 2.697688 4.039881 4.875372 17 H 2.136633 3.488374 4.663595 4.875371 4.039879 18 O 4.026638 4.027047 5.221641 6.102646 6.102415 19 O 3.613346 3.613418 4.195651 4.677699 4.677703 6 7 8 9 10 6 C 0.000000 7 C 2.440798 0.000000 8 C 3.782295 2.946836 0.000000 9 H 3.923153 4.660863 2.636362 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572362 5.305760 4.305709 2.458427 12 H 1.090318 2.636356 4.660863 5.013260 4.305709 13 H 3.455708 1.081500 2.718180 4.939459 6.012948 14 H 4.233238 2.718165 1.081498 3.717322 5.564824 15 S 4.146588 3.013660 3.013620 4.617575 5.810421 16 H 4.663594 4.027597 1.080834 2.431787 4.759947 17 H 2.697685 1.080836 4.027600 5.614521 5.934263 18 O 5.221099 3.505167 3.506175 5.599696 7.057560 19 O 4.195631 3.836796 3.837031 4.662958 5.446815 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564833 3.717318 0.000000 14 H 6.012928 4.939436 2.110338 0.000000 15 S 5.810550 4.617854 2.881595 2.881683 0.000000 16 H 5.934264 5.614521 3.743215 1.797600 3.655087 17 H 4.759943 2.431779 1.797594 3.743203 3.655203 18 O 7.057233 5.598812 2.950450 2.951429 1.406123 19 O 5.446838 4.662943 4.019911 4.020184 1.403806 16 17 18 19 16 H 0.000000 17 H 5.108308 0.000000 18 O 4.069116 4.067663 0.000000 19 O 4.357701 4.357407 2.645542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657053 0.6299130 0.6210729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6661784855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868564875E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-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 0.000393887 -0.000005247 -0.000561800 2 6 0.000394052 0.000005127 -0.000562107 3 6 0.000185876 -0.000011342 -0.000205183 4 6 -0.000113673 0.000011138 0.000245400 5 6 -0.000113707 -0.000010997 0.000245513 6 6 0.000185735 0.000011316 -0.000204935 7 6 0.000564842 0.000030026 -0.000863607 8 6 0.000565496 -0.000030282 -0.000864492 9 1 0.000019027 -0.000001521 -0.000024708 10 1 -0.000033250 -0.000002178 0.000045814 11 1 -0.000033253 0.000002200 0.000045825 12 1 0.000019007 0.000001514 -0.000024673 13 1 0.000052920 0.000007574 -0.000078744 14 1 0.000052985 -0.000007596 -0.000078831 15 16 -0.000886143 0.000004551 0.001614098 16 1 0.000049300 -0.000003788 -0.000084734 17 1 0.000049220 0.000003755 -0.000084625 18 8 -0.000199288 -0.000001705 0.000417477 19 8 -0.001153030 -0.000002547 0.001024313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614098 RMS 0.000406199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166540 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35084 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771504 -0.744330 -0.791452 2 6 0 0.771644 0.744142 -0.791683 3 6 0 1.886441 1.416411 -0.102486 4 6 0 2.882044 0.728988 0.489099 5 6 0 2.881951 -0.729174 0.489255 6 6 0 1.886241 -1.416595 -0.102152 7 6 0 -0.192537 -1.473165 -1.380281 8 6 0 -0.192202 1.472971 -1.380841 9 1 0 1.868372 2.506572 -0.101248 10 1 0 3.710229 1.229104 0.989682 11 1 0 3.710086 -1.229290 0.989921 12 1 0 1.868029 -2.506754 -0.100676 13 1 0 -1.019280 -1.053843 -1.937285 14 1 0 -1.018952 1.053612 -1.937803 15 16 0 -1.955921 0.000528 0.600867 16 1 0 -0.203830 2.553660 -1.374451 17 1 0 -0.204365 -2.553852 -1.373553 18 8 0 -3.143367 -0.000764 -0.152225 19 8 0 -1.519656 0.000324 1.935220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346755 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346754 7 C 1.344357 2.488482 3.782138 4.218663 3.674393 8 C 2.488480 1.344358 2.440932 3.674394 4.218663 9 H 3.499695 2.187619 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470409 3.962699 3.393931 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148404 2.784342 4.232241 4.928099 4.605769 14 H 2.784322 2.148394 3.455622 4.605758 4.928081 15 S 3.151541 3.151470 4.154898 4.893777 4.893866 16 H 3.488253 2.136709 2.698234 4.040404 4.875700 17 H 2.136711 3.488256 4.663698 4.875699 4.040402 18 O 4.035804 4.036223 5.225881 6.103230 6.102993 19 O 3.638497 3.638587 4.214148 4.690115 4.690109 6 7 8 9 10 6 C 0.000000 7 C 2.440929 0.000000 8 C 3.782137 2.946137 0.000000 9 H 3.923208 4.660643 2.636599 0.000000 10 H 3.393930 5.305711 4.572506 2.492887 0.000000 11 H 2.134037 4.572505 5.305711 4.305720 2.458394 12 H 1.090312 2.636594 4.660642 5.013327 4.305720 13 H 3.455627 1.081475 2.716335 4.938231 6.012257 14 H 4.232220 2.716321 1.081473 3.717616 5.564721 15 S 4.155079 3.034179 3.034133 4.625845 5.810838 16 H 4.663697 4.026846 1.080771 2.432548 4.760613 17 H 2.698231 1.080772 4.026848 5.614526 5.934618 18 O 5.225327 3.519017 3.520052 5.604183 7.056083 19 O 4.214104 3.863284 3.863558 4.680515 5.454873 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564730 3.717612 0.000000 14 H 6.012238 4.938208 2.107455 0.000000 15 S 5.810976 4.626145 2.903655 2.903746 0.000000 16 H 5.934619 5.614526 3.741099 1.797758 3.672900 17 H 4.760609 2.432540 1.797751 3.741087 3.673028 18 O 7.055748 5.603278 2.967686 2.968693 1.406121 19 O 5.454882 4.680462 4.044495 4.044802 1.403861 16 17 18 19 16 H 0.000000 17 H 5.107513 0.000000 18 O 4.081642 4.080150 0.000000 19 O 4.382334 4.381984 2.644592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546526 0.6269228 0.6197512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3617289297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104689500420E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000368289 -0.000005127 -0.000521759 2 6 0.000368467 0.000005035 -0.000522079 3 6 0.000173504 -0.000011426 -0.000190450 4 6 -0.000102883 0.000010551 0.000217498 5 6 -0.000102917 -0.000010424 0.000217600 6 6 0.000173352 0.000011405 -0.000190207 7 6 0.000530095 0.000025118 -0.000799980 8 6 0.000530802 -0.000025342 -0.000800920 9 1 0.000017606 -0.000001492 -0.000022558 10 1 -0.000030761 -0.000002082 0.000040997 11 1 -0.000030763 0.000002101 0.000041006 12 1 0.000017585 0.000001486 -0.000022524 13 1 0.000050381 0.000006162 -0.000074471 14 1 0.000050451 -0.000006182 -0.000074563 15 16 -0.000835486 0.000004698 0.001521759 16 1 0.000046167 -0.000003122 -0.000077529 17 1 0.000046081 0.000003093 -0.000077414 18 8 -0.000172260 -0.000001819 0.000373564 19 8 -0.001097708 -0.000002630 0.000962033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521759 RMS 0.000380756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295135 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59514 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776947 -0.744332 -0.799251 2 6 0 0.777090 0.744142 -0.799487 3 6 0 1.888858 1.416432 -0.105408 4 6 0 2.880734 0.729000 0.492378 5 6 0 2.880640 -0.729184 0.492535 6 6 0 1.888655 -1.416616 -0.105070 7 6 0 -0.184638 -1.472865 -1.392300 8 6 0 -0.184292 1.472668 -1.392874 9 1 0 1.871373 2.506598 -0.105260 10 1 0 3.706104 1.229091 0.997604 11 1 0 3.705960 -1.229273 0.997844 12 1 0 1.871026 -2.506780 -0.104682 13 1 0 -1.010430 -1.052560 -1.949927 14 1 0 -1.010089 1.052327 -1.950462 15 16 0 -1.960646 0.000555 0.609357 16 1 0 -0.195661 2.553309 -1.388133 17 1 0 -0.196213 -2.553504 -1.387213 18 8 0 -3.145265 -0.000786 -0.148171 19 8 0 -1.532003 0.000293 1.946232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473007 2.527185 2.833047 2.438202 1.346747 7 C 1.344289 2.488266 3.781998 4.218617 3.674452 8 C 2.488264 1.344289 2.441041 3.674453 4.218617 9 H 3.499705 2.187614 1.090306 2.129750 3.441840 10 H 3.962707 3.470422 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393933 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129751 13 H 2.147970 2.783322 4.231317 4.927471 4.605499 14 H 2.783302 2.147960 3.455531 4.605488 4.927453 15 S 3.167562 3.167485 4.163445 4.897272 4.897368 16 H 3.488149 2.136782 2.698721 4.040871 4.875993 17 H 2.136783 3.488153 4.663790 4.875992 4.040869 18 O 4.044813 4.045244 5.229984 6.103733 6.103491 19 O 3.663795 3.663905 4.232844 4.702867 4.702849 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781998 2.945533 0.000000 9 H 3.923252 4.660448 2.636801 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636796 4.660448 5.013378 4.305726 13 H 3.455536 1.081451 2.714699 4.937124 6.011619 14 H 4.231296 2.714684 1.081449 3.717863 5.564604 15 S 4.163640 3.054800 3.054747 4.634144 5.811376 16 H 4.663789 4.026191 1.080711 2.433224 4.761204 17 H 2.698718 1.080713 4.026194 5.614530 5.934935 18 O 5.229415 3.532731 3.533796 5.608518 7.054548 19 O 4.232774 3.889908 3.890224 4.698207 5.463296 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564613 3.717859 0.000000 14 H 6.011600 4.937101 2.104887 0.000000 15 S 5.811525 4.634467 2.926072 2.926167 0.000000 16 H 5.934936 5.614530 3.739218 1.797903 3.690757 17 H 4.761201 2.433216 1.797896 3.739206 3.690899 18 O 7.054205 5.607590 2.984974 2.986013 1.406120 19 O 5.463289 4.698113 4.069471 4.069815 1.403912 16 17 18 19 16 H 0.000000 17 H 5.106813 0.000000 18 O 4.094029 4.092494 0.000000 19 O 4.407005 4.406594 2.643698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437474 0.6239326 0.6184012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0581812987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394450663E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.61D-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 0.000345046 -0.000005084 -0.000485399 2 6 0.000345236 0.000005012 -0.000485737 3 6 0.000162045 -0.000011305 -0.000176829 4 6 -0.000092255 0.000009881 0.000192253 5 6 -0.000092293 -0.000009767 0.000192351 6 6 0.000161882 0.000011288 -0.000176593 7 6 0.000499496 0.000021238 -0.000744016 8 6 0.000500258 -0.000021435 -0.000745008 9 1 0.000016256 -0.000001434 -0.000020538 10 1 -0.000028350 -0.000001977 0.000036669 11 1 -0.000028351 0.000001995 0.000036676 12 1 0.000016233 0.000001430 -0.000020507 13 1 0.000048157 0.000005018 -0.000070582 14 1 0.000048232 -0.000005037 -0.000070680 15 16 -0.000793303 0.000004869 0.001440418 16 1 0.000043431 -0.000002594 -0.000071334 17 1 0.000043338 0.000002568 -0.000071213 18 8 -0.000147956 -0.000001938 0.000334082 19 8 -0.001047102 -0.000002727 0.000905985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440418 RMS 0.000358228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004381757 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83944 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782385 -0.744333 -0.806981 2 6 0 0.782532 0.744141 -0.807222 3 6 0 1.891265 1.416447 -0.108298 4 6 0 2.879499 0.729010 0.495470 5 6 0 2.879404 -0.729193 0.495628 6 6 0 1.891060 -1.416631 -0.107956 7 6 0 -0.176709 -1.472606 -1.404226 8 6 0 -0.176350 1.472407 -1.404818 9 1 0 1.874325 2.506617 -0.109147 10 1 0 3.702101 1.229079 1.005201 11 1 0 3.701956 -1.229258 1.005443 12 1 0 1.873973 -2.506799 -0.108563 13 1 0 -1.001441 -1.051417 -1.962711 14 1 0 -1.001085 1.051181 -1.963266 15 16 0 -1.965430 0.000586 0.617920 16 1 0 -0.187470 2.553000 -1.401568 17 1 0 -0.188040 -2.553199 -1.400622 18 8 0 -3.147016 -0.000811 -0.144324 19 8 0 -1.544547 0.000258 1.957307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346741 0.000000 5 C 2.468707 2.874892 2.438220 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488077 3.781875 4.218574 3.674498 8 C 2.488074 1.344227 2.441133 3.674499 4.218574 9 H 3.499711 2.187611 1.090301 2.129747 3.441860 10 H 3.962714 3.470436 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147567 2.782398 4.230479 4.926892 4.605238 14 H 2.782378 2.147557 3.455434 4.605227 4.926874 15 S 3.183667 3.183583 4.172069 4.900912 4.901015 16 H 3.488059 2.136849 2.699156 4.041286 4.876255 17 H 2.136850 3.488063 4.663872 4.876254 4.041284 18 O 4.053656 4.054101 5.233947 6.104167 6.103918 19 O 3.689216 3.689347 4.251719 4.715955 4.715925 6 7 8 9 10 6 C 0.000000 7 C 2.441130 0.000000 8 C 3.781875 2.945013 0.000000 9 H 3.923284 4.660277 2.636972 0.000000 10 H 3.393931 5.305620 4.572722 2.492918 0.000000 11 H 2.134036 4.572720 5.305621 4.305730 2.458337 12 H 1.090302 2.636967 4.660277 5.013416 4.305729 13 H 3.455439 1.081429 2.713247 4.936125 6.011029 14 H 4.230458 2.713232 1.081427 3.718069 5.564477 15 S 4.172280 3.075532 3.075473 4.642471 5.812064 16 H 4.663871 4.025622 1.080656 2.433825 4.761730 17 H 2.699153 1.080658 4.025625 5.614534 5.935217 18 O 5.233362 3.546302 3.547403 5.612690 7.052974 19 O 4.251621 3.916659 3.917022 4.716010 5.472094 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 5.564487 3.718065 0.000000 14 H 6.011010 4.936103 2.102598 0.000000 15 S 5.812225 4.642820 2.948837 2.948938 0.000000 16 H 5.935218 5.614533 3.737547 1.798037 3.708678 17 H 4.761726 2.433817 1.798030 3.737534 3.708834 18 O 7.052621 5.611737 3.002298 3.003374 1.406116 19 O 5.472070 4.715871 4.094817 4.095203 1.403959 16 17 18 19 16 H 0.000000 17 H 5.106199 0.000000 18 O 4.106279 4.104693 0.000000 19 O 4.431725 4.431246 2.642870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329975 0.6209415 0.6170211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7556123736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996528922E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000324159 -0.000005083 -0.000452755 2 6 0.000324362 0.000005036 -0.000453110 3 6 0.000151671 -0.000011046 -0.000164575 4 6 -0.000082162 0.000009195 0.000169776 5 6 -0.000082199 -0.000009094 0.000169865 6 6 0.000151499 0.000011032 -0.000164338 7 6 0.000472443 0.000018185 -0.000694670 8 6 0.000473256 -0.000018360 -0.000695712 9 1 0.000015017 -0.000001360 -0.000018715 10 1 -0.000026073 -0.000001871 0.000032829 11 1 -0.000026074 0.000001885 0.000032836 12 1 0.000014993 0.000001356 -0.000018684 13 1 0.000046202 0.000004088 -0.000067018 14 1 0.000046284 -0.000004103 -0.000067120 15 16 -0.000757405 0.000005065 0.001368208 16 1 0.000041026 -0.000002170 -0.000065965 17 1 0.000040927 0.000002145 -0.000065837 18 8 -0.000126385 -0.000002063 0.000299337 19 8 -0.001001540 -0.000002836 0.000855647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368208 RMS 0.000338294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004438062 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08374 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787814 -0.744332 -0.814635 2 6 0 0.787966 0.744139 -0.814882 3 6 0 1.893664 1.416458 -0.111152 4 6 0 2.878346 0.729019 0.498373 5 6 0 2.878250 -0.729200 0.498533 6 6 0 1.893456 -1.416642 -0.110807 7 6 0 -0.168750 -1.472384 -1.416061 8 6 0 -0.168377 1.472182 -1.416672 9 1 0 1.877226 2.506630 -0.112906 10 1 0 3.698232 1.229067 1.012472 11 1 0 3.698087 -1.229244 1.012715 12 1 0 1.876869 -2.506813 -0.112315 13 1 0 -0.992317 -1.050398 -1.975623 14 1 0 -0.991945 1.050159 -1.976201 15 16 0 -1.970279 0.000620 0.626554 16 1 0 -0.179256 2.552729 -1.414774 17 1 0 -0.179846 -2.552930 -1.413801 18 8 0 -3.148623 -0.000839 -0.140681 19 8 0 -1.557279 0.000220 1.968437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468717 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438231 1.346734 7 C 1.344169 2.487910 3.781765 4.218534 3.674535 8 C 2.487908 1.344169 2.441209 3.674536 4.218535 9 H 3.499713 2.187609 1.090297 2.129742 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.147193 2.781563 4.229718 4.926359 4.604987 14 H 2.781542 2.147183 3.455332 4.604976 4.926341 15 S 3.199853 3.199762 4.180773 4.904708 4.904821 16 H 3.487980 2.136911 2.699544 4.041656 4.876489 17 H 2.136912 3.487983 4.663945 4.876488 4.041654 18 O 4.062331 4.062791 5.237772 6.104542 6.104286 19 O 3.714742 3.714896 4.270764 4.729377 4.729333 6 7 8 9 10 6 C 0.000000 7 C 2.441206 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923306 4.660127 2.637116 0.000000 10 H 3.393928 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572799 5.305579 4.305730 2.458311 12 H 1.090298 2.637111 4.660127 5.013442 4.305729 13 H 3.455338 1.081408 2.711958 4.935224 6.010484 14 H 4.229698 2.711943 1.081406 3.718241 5.564344 15 S 4.181002 3.096374 3.096307 4.650826 5.812920 16 H 4.663944 4.025127 1.080603 2.434359 4.762196 17 H 2.699541 1.080606 4.025130 5.614536 5.935469 18 O 5.237170 3.559731 3.560872 5.616700 7.051372 19 O 4.270635 3.943527 3.943942 4.733909 5.481271 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564354 3.718237 0.000000 14 H 6.010465 4.935202 2.100558 0.000000 15 S 5.813093 4.651204 2.971932 2.972038 0.000000 16 H 5.935470 5.614536 3.736061 1.798160 3.726667 17 H 4.762193 2.434352 1.798153 3.736048 3.726838 18 O 7.051009 5.615717 3.019643 3.020761 1.406110 19 O 5.481228 4.733721 4.120508 4.120940 1.404000 16 17 18 19 16 H 0.000000 17 H 5.105660 0.000000 18 O 4.118394 4.116752 0.000000 19 O 4.456497 4.455943 2.642111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224105 0.6179494 0.6156097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4541138829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507564818E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 0.000305549 -0.000005108 -0.000423697 2 6 0.000305764 0.000005081 -0.000424071 3 6 0.000142443 -0.000010708 -0.000153767 4 6 -0.000072833 0.000008526 0.000149992 5 6 -0.000072872 -0.000008436 0.000150078 6 6 0.000142259 0.000010697 -0.000153530 7 6 0.000448444 0.000015782 -0.000651047 8 6 0.000449311 -0.000015939 -0.000652139 9 1 0.000013907 -0.000001282 -0.000017107 10 1 -0.000023977 -0.000001766 0.000029463 11 1 -0.000023978 0.000001779 0.000029469 12 1 0.000013882 0.000001277 -0.000017076 13 1 0.000044469 0.000003331 -0.000063735 14 1 0.000044557 -0.000003345 -0.000063842 15 16 -0.000726231 0.000005288 0.001303688 16 1 0.000038895 -0.000001830 -0.000061289 17 1 0.000038789 0.000001807 -0.000061154 18 8 -0.000107433 -0.000002196 0.000269277 19 8 -0.000960944 -0.000002961 0.000810487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303688 RMS 0.000320651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004476596 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32804 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793236 -0.744330 -0.822210 2 6 0 0.793393 0.744135 -0.822464 3 6 0 1.896055 1.416465 -0.113974 4 6 0 2.877279 0.729027 0.501093 5 6 0 2.877182 -0.729207 0.501254 6 6 0 1.895844 -1.416649 -0.113623 7 6 0 -0.160764 -1.472193 -1.427806 8 6 0 -0.160376 1.471989 -1.428438 9 1 0 1.880076 2.506638 -0.116540 10 1 0 3.694501 1.229057 1.019421 11 1 0 3.694355 -1.229231 1.019665 12 1 0 1.879715 -2.506821 -0.115943 13 1 0 -0.983067 -1.049490 -1.988645 14 1 0 -0.982676 1.049248 -1.989249 15 16 0 -1.975193 0.000657 0.635254 16 1 0 -0.171020 2.552491 -1.427767 17 1 0 -0.171633 -2.552695 -1.426762 18 8 0 -3.150092 -0.000870 -0.137229 19 8 0 -1.570197 0.000178 1.979612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468728 2.874916 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487763 3.781667 4.218498 3.674563 8 C 2.487761 1.344117 2.441272 3.674564 4.218498 9 H 3.499711 2.187607 1.090292 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470465 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146846 2.780805 4.229027 4.925869 4.604748 14 H 2.780785 2.146835 3.455228 4.604736 4.925851 15 S 3.216117 3.216017 4.189561 4.908666 4.908788 16 H 3.487910 2.136968 2.699890 4.041985 4.876699 17 H 2.136970 3.487914 4.664009 4.876698 4.041983 18 O 4.070843 4.071320 5.241468 6.104867 6.104602 19 O 3.740363 3.740542 4.289973 4.743129 4.743071 6 7 8 9 10 6 C 0.000000 7 C 2.441269 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923320 4.659994 2.637237 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572864 5.305539 4.305727 2.458287 12 H 1.090293 2.637232 4.659994 5.013459 4.305727 13 H 3.455234 1.081389 2.710813 4.934411 6.009982 14 H 4.229007 2.710798 1.081386 3.718383 5.564208 15 S 4.189809 3.117316 3.117243 4.659210 5.813947 16 H 4.664008 4.024697 1.080555 2.434833 4.762611 17 H 2.699888 1.080557 4.024700 5.614538 5.935693 18 O 5.240845 3.573019 3.574204 5.620553 7.049753 19 O 4.289810 3.970501 3.970973 4.751902 5.490824 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564218 3.718379 0.000000 14 H 6.009963 4.934388 2.098738 0.000000 15 S 5.814136 4.659620 2.995325 2.995438 0.000000 16 H 5.935695 5.614538 3.734738 1.798273 3.744723 17 H 4.762608 2.434826 1.798267 3.734726 3.744910 18 O 7.049378 5.619537 3.036996 3.038160 1.406101 19 O 5.490761 4.751661 4.146516 4.146997 1.404037 16 17 18 19 16 H 0.000000 17 H 5.105186 0.000000 18 O 4.130376 4.128670 0.000000 19 O 4.481319 4.480684 2.641418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119936 0.6149563 0.6141664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1537883071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938088146E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-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 0.000289052 -0.000005139 -0.000397961 2 6 0.000289273 0.000005126 -0.000398360 3 6 0.000134357 -0.000010328 -0.000144380 4 6 -0.000064404 0.000007908 0.000132737 5 6 -0.000064447 -0.000007828 0.000132818 6 6 0.000134156 0.000010325 -0.000144136 7 6 0.000427082 0.000013896 -0.000612395 8 6 0.000428004 -0.000014036 -0.000613537 9 1 0.000012933 -0.000001203 -0.000015713 10 1 -0.000022089 -0.000001667 0.000026533 11 1 -0.000022086 0.000001680 0.000026535 12 1 0.000012906 0.000001200 -0.000015683 13 1 0.000042918 0.000002714 -0.000060699 14 1 0.000043010 -0.000002727 -0.000060809 15 16 -0.000698673 0.000005550 0.001245760 16 1 0.000036992 -0.000001556 -0.000057191 17 1 0.000036883 0.000001532 -0.000057050 18 8 -0.000090891 -0.000002345 0.000243606 19 8 -0.000924977 -0.000003101 0.000769922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245760 RMS 0.000305016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004509900 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57234 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798651 -0.744326 -0.829709 2 6 0 0.798813 0.744131 -0.829970 3 6 0 1.898442 1.416469 -0.116765 4 6 0 2.876296 0.729034 0.503637 5 6 0 2.876198 -0.729212 0.503800 6 6 0 1.898227 -1.416653 -0.116410 7 6 0 -0.152754 -1.472029 -1.439458 8 6 0 -0.152349 1.471823 -1.440113 9 1 0 1.882882 2.506642 -0.120062 10 1 0 3.690907 1.229047 1.026065 11 1 0 3.690761 -1.229219 1.026309 12 1 0 1.882514 -2.506825 -0.119457 13 1 0 -0.973702 -1.048678 -2.001758 14 1 0 -0.973291 1.048434 -2.002389 15 16 0 -1.980168 0.000699 0.644013 16 1 0 -0.162768 2.552281 -1.440556 17 1 0 -0.163406 -2.552488 -1.439518 18 8 0 -3.151430 -0.000906 -0.133954 19 8 0 -1.583296 0.000132 1.990825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468738 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473054 2.527225 2.833122 2.438247 1.346723 7 C 1.344068 2.487634 3.781580 4.218464 3.674586 8 C 2.487632 1.344068 2.441323 3.674587 4.218465 9 H 3.499707 2.187606 1.090288 2.129732 3.441893 10 H 3.962732 3.470478 2.134038 1.089282 2.184328 11 H 3.470479 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923328 3.441894 2.129733 13 H 2.146524 2.780119 4.228400 4.925418 4.604520 14 H 2.780098 2.146513 3.455123 4.604508 4.925400 15 S 3.232453 3.232345 4.198430 4.912782 4.912914 16 H 3.487848 2.137022 2.700200 4.042280 4.876888 17 H 2.137023 3.487851 4.664066 4.876887 4.042278 18 O 4.079202 4.079698 5.245041 6.105146 6.104872 19 O 3.766072 3.766279 4.309344 4.757203 4.757128 6 7 8 9 10 6 C 0.000000 7 C 2.441321 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923326 4.659875 2.637338 0.000000 10 H 3.393918 5.305502 4.572919 2.492952 0.000000 11 H 2.134037 4.572917 5.305503 4.305722 2.458265 12 H 1.090289 2.637333 4.659876 5.013467 4.305722 13 H 3.455129 1.081370 2.709795 4.933675 6.009519 14 H 4.228379 2.709780 1.081368 3.718500 5.564072 15 S 4.198700 3.138347 3.138265 4.667624 5.815144 16 H 4.664065 4.024323 1.080509 2.435256 4.762980 17 H 2.700197 1.080511 4.024326 5.614539 5.935893 18 O 5.244396 3.586168 3.587404 5.624258 7.048121 19 O 4.309144 3.997568 3.998102 4.769991 5.500746 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564081 3.718497 0.000000 14 H 6.009500 4.933652 2.097113 0.000000 15 S 5.815349 4.668070 3.018985 3.019105 0.000000 16 H 5.935895 5.614538 3.733560 1.798377 3.762837 17 H 4.762977 2.435248 1.798370 3.733547 3.763042 18 O 7.047733 5.623205 3.054344 3.055561 1.406090 19 O 5.500660 4.769692 4.172808 4.173344 1.404070 16 17 18 19 16 H 0.000000 17 H 5.104769 0.000000 18 O 4.142230 4.140453 0.000000 19 O 4.506189 4.505464 2.640783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017525 0.6126910 0.6119629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8547447053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297341711E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274488 -0.000005161 -0.000375259 2 6 0.000274726 0.000005172 -0.000375672 3 6 0.000127283 -0.000009946 -0.000136270 4 6 -0.000056902 0.000007330 0.000117763 5 6 -0.000056944 -0.000007254 0.000117846 6 6 0.000127076 0.000009939 -0.000136020 7 6 0.000407957 0.000012405 -0.000578018 8 6 0.000408929 -0.000012538 -0.000579210 9 1 0.000012091 -0.000001133 -0.000014523 10 1 -0.000020402 -0.000001575 0.000023998 11 1 -0.000020401 0.000001584 0.000024003 12 1 0.000012062 0.000001129 -0.000014491 13 1 0.000041517 0.000002217 -0.000057881 14 1 0.000041618 -0.000002227 -0.000057996 15 16 -0.000673952 0.000005825 0.001193538 16 1 0.000035295 -0.000001334 -0.000053599 17 1 0.000035177 0.000001311 -0.000053450 18 8 -0.000076508 -0.000002489 0.000221845 19 8 -0.000893110 -0.000003257 0.000733397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193538 RMS 0.000291120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004542566 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81663 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804060 -0.744321 -0.837135 2 6 0 0.804228 0.744125 -0.837403 3 6 0 1.900828 1.416470 -0.119532 4 6 0 2.875395 0.729040 0.506015 5 6 0 2.875296 -0.729217 0.506179 6 6 0 1.900609 -1.416654 -0.119171 7 6 0 -0.144726 -1.471887 -1.451017 8 6 0 -0.144301 1.471679 -1.451698 9 1 0 1.885648 2.506642 -0.123484 10 1 0 3.687444 1.229038 1.032421 11 1 0 3.687296 -1.229207 1.032666 12 1 0 1.885274 -2.506826 -0.122870 13 1 0 -0.964234 -1.047952 -2.014940 14 1 0 -0.963800 1.047705 -2.015601 15 16 0 -1.985201 0.000745 0.652822 16 1 0 -0.154504 2.552096 -1.453152 17 1 0 -0.155170 -2.552305 -1.452076 18 8 0 -3.152646 -0.000945 -0.130838 19 8 0 -1.596573 0.000081 2.002067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468751 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487518 3.781501 4.218434 3.674603 8 C 2.487516 1.344024 2.441366 3.674604 4.218435 9 H 3.499699 2.187605 1.090284 2.129726 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146225 2.779495 4.227828 4.925004 4.604305 14 H 2.779474 2.146214 3.455020 4.604293 4.924986 15 S 3.248857 3.248738 4.207378 4.917048 4.917192 16 H 3.487792 2.137071 2.700478 4.042543 4.877057 17 H 2.137073 3.487796 4.664116 4.877056 4.042541 18 O 4.087418 4.087935 5.248504 6.105386 6.105101 19 O 3.791865 3.792102 4.328874 4.771588 4.771495 6 7 8 9 10 6 C 0.000000 7 C 2.441364 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923327 4.659770 2.637422 0.000000 10 H 3.393911 5.305467 4.572963 2.492961 0.000000 11 H 2.134038 4.572961 5.305469 4.305716 2.458245 12 H 1.090286 2.637417 4.659770 5.013468 4.305716 13 H 3.455026 1.081353 2.708888 4.933009 6.009093 14 H 4.227807 2.708871 1.081351 3.718597 5.563937 15 S 4.207673 3.159451 3.159361 4.676072 5.816502 16 H 4.664115 4.023996 1.080466 2.435632 4.763310 17 H 2.700475 1.080468 4.023999 5.614538 5.936073 18 O 5.247833 3.599184 3.600476 5.627828 7.046478 19 O 4.328634 4.024716 4.025318 4.788181 5.511023 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563946 3.718593 0.000000 14 H 6.009074 4.932985 2.095657 0.000000 15 S 5.816725 4.676557 3.042876 3.043003 0.000000 16 H 5.936074 5.614537 3.732508 1.798472 3.781002 17 H 4.763306 2.435625 1.798465 3.732494 3.781226 18 O 7.046076 5.626734 3.071679 3.072953 1.406078 19 O 5.510913 4.787817 4.199354 4.199950 1.404099 16 17 18 19 16 H 0.000000 17 H 5.104401 0.000000 18 O 4.153961 4.152104 0.000000 19 O 4.531102 4.530278 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916920 0.6111836 0.6089699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5570916753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593317240E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261582 -0.000005175 -0.000355190 2 6 0.000261839 0.000005203 -0.000355617 3 6 0.000121167 -0.000009572 -0.000129286 4 6 -0.000050333 0.000006841 0.000104800 5 6 -0.000050376 -0.000006772 0.000104885 6 6 0.000120949 0.000009567 -0.000129024 7 6 0.000390769 0.000011237 -0.000547339 8 6 0.000391797 -0.000011360 -0.000548589 9 1 0.000011363 -0.000001069 -0.000013515 10 1 -0.000018912 -0.000001493 0.000021803 11 1 -0.000018913 0.000001501 0.000021807 12 1 0.000011334 0.000001065 -0.000013483 13 1 0.000040237 0.000001812 -0.000055260 14 1 0.000040343 -0.000001823 -0.000055382 15 16 -0.000651488 0.000006151 0.001146257 16 1 0.000033761 -0.000001154 -0.000050420 17 1 0.000033634 0.000001135 -0.000050266 18 8 -0.000063969 -0.000002656 0.000203491 19 8 -0.000864785 -0.000003438 0.000700327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146257 RMS 0.000278715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004590654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06093 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809466 -0.744316 -0.844492 2 6 0 0.809641 0.744119 -0.844769 3 6 0 1.903216 1.416469 -0.122280 4 6 0 2.874572 0.729046 0.508238 5 6 0 2.874472 -0.729221 0.508404 6 6 0 1.902991 -1.416653 -0.121914 7 6 0 -0.136682 -1.471764 -1.462482 8 6 0 -0.136236 1.471555 -1.463191 9 1 0 1.888383 2.506639 -0.126821 10 1 0 3.684102 1.229029 1.038512 11 1 0 3.683954 -1.229197 1.038757 12 1 0 1.888001 -2.506823 -0.126198 13 1 0 -0.954676 -1.047299 -2.028172 14 1 0 -0.954217 1.047051 -2.028866 15 16 0 -1.990285 0.000795 0.661675 16 1 0 -0.146232 2.551932 -1.465565 17 1 0 -0.146930 -2.552142 -1.464448 18 8 0 -3.153746 -0.000989 -0.127864 19 8 0 -1.610024 0.000025 2.013331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346713 7 C 1.343983 2.487415 3.781430 4.218407 3.674617 8 C 2.487413 1.343983 2.441401 3.674619 4.218408 9 H 3.499689 2.187605 1.090281 2.129720 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184321 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923324 3.441901 2.129722 13 H 2.145948 2.778927 4.227307 4.924624 4.604103 14 H 2.778905 2.145937 3.454918 4.604091 4.924606 15 S 3.265323 3.265193 4.216404 4.921456 4.921613 16 H 3.487741 2.137116 2.700727 4.042780 4.877209 17 H 2.137118 3.487745 4.664159 4.877208 4.042778 18 O 4.095503 4.096044 5.251865 6.105588 6.105291 19 O 3.817739 3.818009 4.348563 4.786270 4.786158 6 7 8 9 10 6 C 0.000000 7 C 2.441399 0.000000 8 C 3.781431 2.943319 0.000000 9 H 3.923322 4.659675 2.637493 0.000000 10 H 3.393903 5.305436 4.572999 2.492969 0.000000 11 H 2.134040 4.572997 5.305437 4.305708 2.458226 12 H 1.090282 2.637488 4.659676 5.013463 4.305708 13 H 3.454925 1.081337 2.708075 4.932403 6.008701 14 H 4.227285 2.708059 1.081335 3.718676 5.563805 15 S 4.216725 3.180616 3.180516 4.684554 5.818010 16 H 4.664159 4.023708 1.080426 2.435969 4.763605 17 H 2.700724 1.080428 4.023711 5.614536 5.936233 18 O 5.251165 3.612072 3.613426 5.631276 7.044825 19 O 4.348278 4.051935 4.052611 4.806477 5.521639 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563815 3.718672 0.000000 14 H 6.008681 4.932379 2.094350 0.000000 15 S 5.818253 4.685082 3.066964 3.067099 0.000000 16 H 5.936235 5.614535 3.731564 1.798559 3.799208 17 H 4.763601 2.435961 1.798553 3.731550 3.799453 18 O 7.044406 5.630135 3.088988 3.090328 1.406065 19 O 5.521502 4.806043 4.226123 4.226784 1.404127 16 17 18 19 16 H 0.000000 17 H 5.104074 0.000000 18 O 4.165572 4.163626 0.000000 19 O 4.556055 4.555123 2.639658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818149 0.6096446 0.6059786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2609357085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832817575E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-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 0.000250151 -0.000005172 -0.000337379 2 6 0.000250402 0.000005201 -0.000337832 3 6 0.000115839 -0.000009214 -0.000123279 4 6 -0.000044620 0.000006398 0.000093588 5 6 -0.000044675 -0.000006333 0.000093681 6 6 0.000115605 0.000009216 -0.000123020 7 6 0.000375176 0.000010315 -0.000519803 8 6 0.000376273 -0.000010428 -0.000521105 9 1 0.000010740 -0.000001014 -0.000012659 10 1 -0.000017607 -0.000001417 0.000019897 11 1 -0.000017608 0.000001424 0.000019906 12 1 0.000010709 0.000001013 -0.000012626 13 1 0.000039053 0.000001483 -0.000052811 14 1 0.000039168 -0.000001492 -0.000052942 15 16 -0.000630786 0.000006496 0.001103192 16 1 0.000032370 -0.000001009 -0.000047596 17 1 0.000032238 0.000000991 -0.000047435 18 8 -0.000053003 -0.000002826 0.000188026 19 8 -0.000839426 -0.000003632 0.000670197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103192 RMS 0.000267564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004653691 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30523 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814871 -0.744309 -0.851787 2 6 0 0.815052 0.744111 -0.852073 3 6 0 1.905608 1.416466 -0.125015 4 6 0 2.873821 0.729050 0.510320 5 6 0 2.873719 -0.729225 0.510488 6 6 0 1.905378 -1.416649 -0.124643 7 6 0 -0.128627 -1.471656 -1.473853 8 6 0 -0.128158 1.471446 -1.474593 9 1 0 1.891093 2.506634 -0.130088 10 1 0 3.680873 1.229021 1.044358 11 1 0 3.680724 -1.229187 1.044605 12 1 0 1.890703 -2.506818 -0.129456 13 1 0 -0.945040 -1.046710 -2.041434 14 1 0 -0.944553 1.046460 -2.042164 15 16 0 -1.995414 0.000851 0.670565 16 1 0 -0.137957 2.551785 -1.477802 17 1 0 -0.138689 -2.551997 -1.476640 18 8 0 -3.154739 -0.001038 -0.125013 19 8 0 -1.623646 -0.000038 2.024609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343945 2.487321 3.781365 4.218382 3.674629 8 C 2.487320 1.343946 2.441431 3.674630 4.218384 9 H 3.499676 2.187604 1.090277 2.129714 3.441900 10 H 3.962747 3.470521 2.134042 1.089266 2.184317 11 H 3.470522 3.962748 3.393896 2.184318 1.089266 12 H 2.187605 3.499678 3.923315 3.441901 2.129716 13 H 2.145692 2.778407 4.226830 4.924274 4.603914 14 H 2.778385 2.145680 3.454820 4.603901 4.924255 15 S 3.281847 3.281705 4.225504 4.925992 4.926164 16 H 3.487694 2.137158 2.700952 4.042994 4.877347 17 H 2.137160 3.487698 4.664197 4.877345 4.042991 18 O 4.103469 4.104036 5.255133 6.105752 6.105442 19 O 3.843691 3.843997 4.368410 4.801235 4.801101 6 7 8 9 10 6 C 0.000000 7 C 2.441428 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923313 4.659589 2.637552 0.000000 10 H 3.393894 5.305406 4.573030 2.492977 0.000000 11 H 2.134042 4.573027 5.305408 4.305699 2.458208 12 H 1.090279 2.637547 4.659590 5.013453 4.305699 13 H 3.454826 1.081322 2.707345 4.931851 6.008339 14 H 4.226808 2.707327 1.081319 3.718741 5.563678 15 S 4.225854 3.201828 3.201718 4.693072 5.819653 16 H 4.664196 4.023454 1.080388 2.436271 4.763870 17 H 2.700949 1.080391 4.023457 5.614532 5.936378 18 O 5.254402 3.624837 3.626261 5.634613 7.043157 19 O 4.368076 4.079214 4.079971 4.824885 5.532577 11 12 13 14 15 11 H 0.000000 12 H 2.492978 0.000000 13 H 5.563688 3.718737 0.000000 14 H 6.008319 4.931826 2.093170 0.000000 15 S 5.819918 4.693649 3.091215 3.091360 0.000000 16 H 5.936380 5.614531 3.730714 1.798639 3.817445 17 H 4.763866 2.436263 1.798633 3.730700 3.817715 18 O 7.042720 5.633421 3.106264 3.107675 1.406052 19 O 5.532410 4.824375 4.253086 4.253819 1.404153 16 17 18 19 16 H 0.000000 17 H 5.103782 0.000000 18 O 4.177070 4.175026 0.000000 19 O 4.581043 4.579994 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721233 0.6080749 0.6029898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9663780283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021542556E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-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 0.000239899 -0.000005153 -0.000321478 2 6 0.000240182 0.000005205 -0.000321960 3 6 0.000111179 -0.000008895 -0.000118071 4 6 -0.000039702 0.000006036 0.000083854 5 6 -0.000039751 -0.000005978 0.000083941 6 6 0.000110938 0.000008893 -0.000117790 7 6 0.000360935 0.000009580 -0.000494901 8 6 0.000362084 -0.000009689 -0.000496258 9 1 0.000010205 -0.000000966 -0.000011936 10 1 -0.000016464 -0.000001353 0.000018241 11 1 -0.000016465 0.000001360 0.000018246 12 1 0.000010170 0.000000964 -0.000011900 13 1 0.000037944 0.000001219 -0.000050520 14 1 0.000038065 -0.000001228 -0.000050653 15 16 -0.000611481 0.000006882 0.001063720 16 1 0.000031096 -0.000000895 -0.000045070 17 1 0.000030955 0.000000877 -0.000044902 18 8 -0.000043320 -0.000003016 0.000174934 19 8 -0.000816468 -0.000003844 0.000642503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063720 RMS 0.000257453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738842 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54954 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820276 -0.744301 -0.859024 2 6 0 0.820466 0.744103 -0.859321 3 6 0 1.908007 1.416461 -0.127743 4 6 0 2.873135 0.729054 0.512271 5 6 0 2.873032 -0.729228 0.512441 6 6 0 1.907772 -1.416644 -0.127364 7 6 0 -0.120564 -1.471561 -1.485131 8 6 0 -0.120069 1.471350 -1.485904 9 1 0 1.893785 2.506628 -0.133299 10 1 0 3.677745 1.229013 1.049982 11 1 0 3.677595 -1.229178 1.050230 12 1 0 1.893386 -2.506812 -0.132658 13 1 0 -0.935337 -1.046176 -2.054709 14 1 0 -0.934819 1.045924 -2.055479 15 16 0 -2.000582 0.000913 0.679487 16 1 0 -0.129684 2.551652 -1.489874 17 1 0 -0.130453 -2.551866 -1.488663 18 8 0 -3.155628 -0.001092 -0.122270 19 8 0 -1.637435 -0.000106 2.035896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346706 7 C 1.343911 2.487236 3.781306 4.218360 3.674638 8 C 2.487234 1.343912 2.441456 3.674640 4.218362 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393887 2.184314 1.089261 12 H 2.187605 3.499663 3.923303 3.441899 2.129709 13 H 2.145453 2.777931 4.226391 4.923951 4.603736 14 H 2.777908 2.145441 3.454725 4.603723 4.923932 15 S 3.298423 3.298267 4.234674 4.930646 4.930833 16 H 3.487650 2.137198 2.701156 4.043188 4.877472 17 H 2.137200 3.487654 4.664230 4.877471 4.043185 18 O 4.111324 4.111920 5.258316 6.105878 6.105554 19 O 3.869719 3.870065 4.388411 4.816467 4.816310 6 7 8 9 10 6 C 0.000000 7 C 2.441453 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923301 4.659510 2.637603 0.000000 10 H 3.393885 5.305380 4.573056 2.492984 0.000000 11 H 2.134044 4.573053 5.305382 4.305690 2.458192 12 H 1.090275 2.637597 4.659511 5.013439 4.305690 13 H 3.454732 1.081308 2.706684 4.931345 6.008005 14 H 4.226369 2.706666 1.081305 3.718794 5.563557 15 S 4.235056 3.223075 3.222953 4.701629 5.821417 16 H 4.664229 4.023226 1.080353 2.436544 4.764111 17 H 2.701152 1.080356 4.023230 5.614526 5.936509 18 O 5.257550 3.637484 3.638984 5.637850 7.041472 19 O 4.388025 4.106544 4.107390 4.843412 5.543816 11 12 13 14 15 11 H 0.000000 12 H 2.492985 0.000000 13 H 5.563567 3.718791 0.000000 14 H 6.007985 4.931320 2.092101 0.000000 15 S 5.821706 4.702259 3.115601 3.115756 0.000000 16 H 5.936512 5.614526 3.729945 1.798713 3.835708 17 H 4.764106 2.436535 1.798707 3.729930 3.836005 18 O 7.041015 5.636602 3.123495 3.124985 1.406041 19 O 5.543618 4.842818 4.280217 4.281027 1.404180 16 17 18 19 16 H 0.000000 17 H 5.103518 0.000000 18 O 4.188459 4.186306 0.000000 19 O 4.606065 4.604887 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626181 0.6064754 0.6000050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6735171355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164169450E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230661 -0.000005120 -0.000307151 2 6 0.000230951 0.000005182 -0.000307655 3 6 0.000107049 -0.000008599 -0.000113523 4 6 -0.000035452 0.000005709 0.000075363 5 6 -0.000035509 -0.000005652 0.000075459 6 6 0.000106791 0.000008598 -0.000113232 7 6 0.000347757 0.000008999 -0.000472174 8 6 0.000348974 -0.000009103 -0.000473597 9 1 0.000009737 -0.000000926 -0.000011317 10 1 -0.000015466 -0.000001294 0.000016785 11 1 -0.000015465 0.000001300 0.000016791 12 1 0.000009702 0.000000924 -0.000011282 13 1 0.000036892 0.000001004 -0.000048365 14 1 0.000037019 -0.000001012 -0.000048503 15 16 -0.000593236 0.000007304 0.001027217 16 1 0.000029913 -0.000000800 -0.000042784 17 1 0.000029764 0.000000783 -0.000042607 18 8 -0.000034669 -0.000003217 0.000163766 19 8 -0.000795412 -0.000004078 0.000616810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027217 RMS 0.000248189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843846 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79384 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825683 -0.744292 -0.866208 2 6 0 0.825882 0.744094 -0.866516 3 6 0 1.910415 1.416455 -0.130469 4 6 0 2.872509 0.729058 0.514102 5 6 0 2.872404 -0.729230 0.514273 6 6 0 1.910173 -1.416638 -0.130082 7 6 0 -0.112497 -1.471475 -1.496316 8 6 0 -0.111974 1.471263 -1.497125 9 1 0 1.896465 2.506620 -0.136468 10 1 0 3.674707 1.229006 1.055404 11 1 0 3.674556 -1.229169 1.055652 12 1 0 1.896056 -2.506803 -0.135816 13 1 0 -0.925578 -1.045689 -2.067982 14 1 0 -0.925028 1.045435 -2.068795 15 16 0 -2.005783 0.000981 0.688435 16 1 0 -0.121415 2.551531 -1.501788 17 1 0 -0.122226 -2.551746 -1.500524 18 8 0 -3.156419 -0.001152 -0.119622 19 8 0 -1.651387 -0.000182 2.047185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438254 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218339 3.674647 8 C 2.487155 1.343881 2.441477 3.674649 4.218342 9 H 3.499646 2.187605 1.090271 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184308 11 H 3.470551 3.962757 3.393877 2.184310 1.089255 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 H 2.145231 2.777491 4.225987 4.923652 4.603570 14 H 2.777467 2.145219 3.454634 4.603557 4.923633 15 S 3.315049 3.314878 4.243910 4.935405 4.935610 16 H 3.487608 2.137234 2.701342 4.043365 4.877587 17 H 2.137236 3.487612 4.664258 4.877585 4.043363 18 O 4.119076 4.119704 5.261419 6.105963 6.105622 19 O 3.895823 3.896211 4.408567 4.831953 4.831771 6 7 8 9 10 6 C 0.000000 7 C 2.441474 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923286 4.659437 2.637646 0.000000 10 H 3.393875 5.305355 4.573078 2.492990 0.000000 11 H 2.134047 4.573075 5.305357 4.305680 2.458176 12 H 1.090272 2.637641 4.659438 5.013423 4.305680 13 H 3.454641 1.081294 2.706082 4.930879 6.007695 14 H 4.225964 2.706063 1.081292 3.718839 5.563441 15 S 4.244328 3.244348 3.244212 4.710226 5.823288 16 H 4.664257 4.023020 1.080320 2.436792 4.764330 17 H 2.701339 1.080323 4.023024 5.614519 5.936629 18 O 5.260614 3.650014 3.651598 5.640996 7.039763 19 O 4.408123 4.133919 4.134861 4.862062 5.555341 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563451 3.718836 0.000000 14 H 6.007675 4.930853 2.091124 0.000000 15 S 5.823604 4.710914 3.140095 3.140260 0.000000 16 H 5.936631 5.614518 3.729242 1.798782 3.853988 17 H 4.764326 2.436783 1.798775 3.729227 3.854315 18 O 7.039283 5.639685 3.140671 3.142249 1.406031 19 O 5.555107 4.861377 4.307491 4.308387 1.404207 16 17 18 19 16 H 0.000000 17 H 5.103278 0.000000 18 O 4.199741 4.197469 0.000000 19 O 4.631119 4.629800 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532992 0.6048470 0.5970252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3824444193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264471186E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 0.000222183 -0.000005088 -0.000294081 2 6 0.000222481 0.000005161 -0.000294606 3 6 0.000103358 -0.000008328 -0.000109480 4 6 -0.000031808 0.000005446 0.000067886 5 6 -0.000031863 -0.000005393 0.000067983 6 6 0.000103085 0.000008329 -0.000109175 7 6 0.000335435 0.000008534 -0.000451225 8 6 0.000336727 -0.000008634 -0.000452719 9 1 0.000009333 -0.000000890 -0.000010789 10 1 -0.000014586 -0.000001243 0.000015495 11 1 -0.000014586 0.000001249 0.000015501 12 1 0.000009294 0.000000889 -0.000010751 13 1 0.000035872 0.000000828 -0.000046314 14 1 0.000036007 -0.000000836 -0.000046457 15 16 -0.000575754 0.000007740 0.000993127 16 1 0.000028811 -0.000000727 -0.000040709 17 1 0.000028655 0.000000709 -0.000040523 18 8 -0.000026822 -0.000003420 0.000154129 19 8 -0.000775820 -0.000004324 0.000592706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993127 RMS 0.000239597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971951 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03814 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831093 -0.744283 -0.873345 2 6 0 0.831302 0.744085 -0.873665 3 6 0 1.912833 1.416448 -0.133196 4 6 0 2.871937 0.729061 0.515822 5 6 0 2.871829 -0.729232 0.515996 6 6 0 1.912585 -1.416630 -0.132802 7 6 0 -0.104429 -1.471397 -1.507409 8 6 0 -0.103875 1.471184 -1.508258 9 1 0 1.899138 2.506610 -0.139606 10 1 0 3.671750 1.228999 1.060639 11 1 0 3.671598 -1.229161 1.060888 12 1 0 1.898718 -2.506794 -0.138941 13 1 0 -0.915775 -1.045241 -2.081238 14 1 0 -0.915188 1.044985 -2.082097 15 16 0 -2.011011 0.001055 0.697406 16 1 0 -0.113154 2.551420 -1.513553 17 1 0 -0.114010 -2.551636 -1.512232 18 8 0 -3.157112 -0.001218 -0.117057 19 8 0 -1.665499 -0.000265 2.058472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438251 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438249 1.346701 7 C 1.343851 2.487083 3.781197 4.218321 3.674655 8 C 2.487082 1.343852 2.441496 3.674657 4.218323 9 H 3.499628 2.187605 1.090268 2.129696 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393868 2.184305 1.089250 12 H 2.187605 3.499630 3.923271 3.441892 2.129698 13 H 2.145024 2.777084 4.225612 4.923376 4.603415 14 H 2.777059 2.145011 3.454547 4.603401 4.923356 15 S 3.331719 3.331531 4.253209 4.940258 4.940482 16 H 3.487567 2.137268 2.701513 4.043529 4.877692 17 H 2.137270 3.487572 4.664282 4.877690 4.043526 18 O 4.126730 4.127393 5.264445 6.106003 6.105644 19 O 3.922000 3.922435 4.428876 4.847681 4.847471 6 7 8 9 10 6 C 0.000000 7 C 2.441493 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923269 4.659368 2.637684 0.000000 10 H 3.393865 5.305332 4.573099 2.492996 0.000000 11 H 2.134050 4.573096 5.305334 4.305669 2.458161 12 H 1.090269 2.637679 4.659369 5.013404 4.305669 13 H 3.454555 1.081282 2.705529 4.930448 6.007408 14 H 4.225588 2.705509 1.081280 3.718878 5.563331 15 S 4.253667 3.265637 3.265487 4.718863 5.825252 16 H 4.664280 4.022832 1.080288 2.437019 4.764532 17 H 2.701509 1.080292 4.022835 5.614511 5.936738 18 O 5.263598 3.662428 3.664105 5.644057 7.038023 19 O 4.428369 4.161332 4.162379 4.880841 5.567135 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563342 3.718874 0.000000 14 H 6.007387 4.930422 2.090227 0.000000 15 S 5.825599 4.719616 3.164671 3.164847 0.000000 16 H 5.936741 5.614509 3.728597 1.798846 3.872282 17 H 4.764527 2.437010 1.798838 3.728581 3.872641 18 O 7.037519 5.642677 3.157781 3.159453 1.406024 19 O 5.566863 4.880057 4.334888 4.335876 1.404236 16 17 18 19 16 H 0.000000 17 H 5.103056 0.000000 18 O 4.210919 4.208517 0.000000 19 O 4.656204 4.654733 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441663 0.6031910 0.5940516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0932464992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325418182E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214310 -0.000005027 -0.000282008 2 6 0.000214628 0.000005113 -0.000282571 3 6 0.000099990 -0.000008083 -0.000105854 4 6 -0.000028645 0.000005207 0.000061247 5 6 -0.000028702 -0.000005156 0.000061350 6 6 0.000099697 0.000008083 -0.000105526 7 6 0.000323747 0.000008145 -0.000431680 8 6 0.000325106 -0.000008247 -0.000433239 9 1 0.000008969 -0.000000860 -0.000010323 10 1 -0.000013808 -0.000001200 0.000014342 11 1 -0.000013807 0.000001205 0.000014347 12 1 0.000008929 0.000000858 -0.000010284 13 1 0.000034873 0.000000686 -0.000044359 14 1 0.000035016 -0.000000693 -0.000044507 15 16 -0.000558814 0.000008225 0.000960955 16 1 0.000027771 -0.000000668 -0.000038796 17 1 0.000027604 0.000000651 -0.000038601 18 8 -0.000019567 -0.000003646 0.000145674 19 8 -0.000757295 -0.000004594 0.000569833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960955 RMS 0.000231526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120970 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28244 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836507 -0.744273 -0.880438 2 6 0 0.836726 0.744074 -0.880771 3 6 0 1.915263 1.416440 -0.135931 4 6 0 2.871413 0.729063 0.517439 5 6 0 2.871303 -0.729234 0.517615 6 6 0 1.915007 -1.416622 -0.135528 7 6 0 -0.096363 -1.471325 -1.518412 8 6 0 -0.095776 1.471112 -1.519303 9 1 0 1.901810 2.506600 -0.142722 10 1 0 3.668866 1.228993 1.065704 11 1 0 3.668712 -1.229154 1.065953 12 1 0 1.901378 -2.506784 -0.142044 13 1 0 -0.905937 -1.044827 -2.094462 14 1 0 -0.905310 1.044569 -2.095372 15 16 0 -2.016262 0.001138 0.706398 16 1 0 -0.104904 2.551316 -1.525178 17 1 0 -0.105810 -2.551534 -1.523794 18 8 0 -3.157708 -0.001291 -0.114568 19 8 0 -1.679770 -0.000357 2.069753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438248 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487014 3.781148 4.218304 3.674663 8 C 2.487012 1.343825 2.441513 3.674665 4.218307 9 H 3.499610 2.187605 1.090265 2.129690 3.441887 10 H 3.962764 3.470580 2.134054 1.089245 2.184299 11 H 3.470581 3.962765 3.393858 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441888 2.129692 13 H 2.144831 2.776705 4.225263 4.923118 4.603270 14 H 2.776679 2.144818 3.454465 4.603256 4.923097 15 S 3.348430 3.348224 4.262568 4.945195 4.945440 16 H 3.487528 2.137300 2.701671 4.043680 4.877789 17 H 2.137302 3.487533 4.664302 4.877787 4.043678 18 O 4.134287 4.134989 5.267395 6.105992 6.105614 19 O 3.948251 3.948737 4.449339 4.863640 4.863400 6 7 8 9 10 6 C 0.000000 7 C 2.441509 0.000000 8 C 3.781149 2.942437 0.000000 9 H 3.923251 4.659303 2.637718 0.000000 10 H 3.393855 5.305310 4.573118 2.493002 0.000000 11 H 2.134053 4.573114 5.305313 4.305658 2.458146 12 H 1.090266 2.637712 4.659304 5.013384 4.305658 13 H 3.454473 1.081271 2.705017 4.930047 6.007140 14 H 4.225238 2.704996 1.081268 3.718911 5.563227 15 S 4.263069 3.286935 3.286767 4.727540 5.827299 16 H 4.664301 4.022657 1.080259 2.437229 4.764719 17 H 2.701668 1.080263 4.022660 5.614500 5.936839 18 O 5.266501 3.674726 3.676503 5.647037 7.036245 19 O 4.448763 4.188777 4.189938 4.899755 5.579186 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563238 3.718907 0.000000 14 H 6.007118 4.930019 2.089396 0.000000 15 S 5.827678 4.728364 3.189308 3.189495 0.000000 16 H 5.936842 5.614499 3.728000 1.798905 3.890583 17 H 4.764713 2.437219 1.798898 3.727983 3.890979 18 O 7.035714 5.645581 3.174810 3.176586 1.406019 19 O 5.578872 4.898861 4.362387 4.363476 1.404267 16 17 18 19 16 H 0.000000 17 H 5.102850 0.000000 18 O 4.221995 4.219447 0.000000 19 O 4.681322 4.679683 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352185 0.6015084 0.5910855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8060050177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349284890E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206878 -0.000004970 -0.000270703 2 6 0.000207212 0.000005067 -0.000271290 3 6 0.000096867 -0.000007860 -0.000102525 4 6 -0.000025886 0.000005015 0.000055279 5 6 -0.000025952 -0.000004964 0.000055396 6 6 0.000096560 0.000007861 -0.000102182 7 6 0.000312517 0.000007829 -0.000413231 8 6 0.000313953 -0.000007930 -0.000414865 9 1 0.000008641 -0.000000834 -0.000009916 10 1 -0.000013109 -0.000001160 0.000013292 11 1 -0.000013108 0.000001165 0.000013299 12 1 0.000008599 0.000000831 -0.000009874 13 1 0.000033881 0.000000568 -0.000042476 14 1 0.000034033 -0.000000576 -0.000042632 15 16 -0.000542196 0.000008742 0.000930244 16 1 0.000026771 -0.000000620 -0.000037012 17 1 0.000026596 0.000000603 -0.000036809 18 8 -0.000012746 -0.000003880 0.000138111 19 8 -0.000739511 -0.000004886 0.000547892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930244 RMS 0.000223845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293104 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52674 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841925 -0.744262 -0.887489 2 6 0 0.842155 0.744064 -0.887837 3 6 0 1.917705 1.416431 -0.138674 4 6 0 2.870933 0.729065 0.518960 5 6 0 2.870821 -0.729235 0.519138 6 6 0 1.917441 -1.416613 -0.138262 7 6 0 -0.088303 -1.471258 -1.529323 8 6 0 -0.087679 1.471044 -1.530260 9 1 0 1.904483 2.506589 -0.145826 10 1 0 3.666046 1.228987 1.070610 11 1 0 3.665891 -1.229146 1.070860 12 1 0 1.904038 -2.506772 -0.145133 13 1 0 -0.896075 -1.044440 -2.107643 14 1 0 -0.895404 1.044181 -2.108608 15 16 0 -2.021531 0.001228 0.715409 16 1 0 -0.096667 2.551219 -1.536668 17 1 0 -0.097627 -2.551437 -1.535216 18 8 0 -3.158204 -0.001372 -0.112148 19 8 0 -1.694199 -0.000458 2.081026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875009 2.438244 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343799 2.486947 3.781100 4.218288 3.674670 8 C 2.486945 1.343800 2.441528 3.674673 4.218292 9 H 3.499589 2.187605 1.090262 2.129685 3.441881 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470595 3.962768 3.393848 2.184295 1.089240 12 H 2.187606 3.499591 3.923233 3.441882 2.129687 13 H 2.144651 2.776350 4.224936 4.922877 4.603134 14 H 2.776323 2.144636 3.454388 4.603119 4.922856 15 S 3.365178 3.364952 4.271984 4.950207 4.950476 16 H 3.487489 2.137330 2.701819 4.043822 4.877879 17 H 2.137332 3.487494 4.664319 4.877877 4.043819 18 O 4.141748 4.142492 5.270268 6.105926 6.105527 19 O 3.974575 3.975116 4.469955 4.879824 4.879550 6 7 8 9 10 6 C 0.000000 7 C 2.441525 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923231 4.659241 2.637750 0.000000 10 H 3.393845 5.305290 4.573136 2.493008 0.000000 11 H 2.134056 4.573132 5.305293 4.305647 2.458133 12 H 1.090264 2.637744 4.659242 5.013362 4.305648 13 H 3.454395 1.081260 2.704540 4.929672 6.006889 14 H 4.224910 2.704518 1.081257 3.718940 5.563129 15 S 4.272532 3.308233 3.308047 4.736259 5.829417 16 H 4.664317 4.022492 1.080232 2.437424 4.764893 17 H 2.701815 1.080236 4.022496 5.614488 5.936932 18 O 5.269323 3.686902 3.688790 5.649938 7.034422 19 O 4.469304 4.216251 4.217536 4.918807 5.591485 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563140 3.718937 0.000000 14 H 6.006866 4.929643 2.088622 0.000000 15 S 5.829832 4.737161 3.213985 3.214185 0.000000 16 H 5.936935 5.614487 3.727443 1.798960 3.908888 17 H 4.764887 2.437414 1.798953 3.727425 3.909325 18 O 7.033862 5.648399 3.191743 3.193634 1.406017 19 O 5.591124 4.917794 4.389972 4.391170 1.404300 16 17 18 19 16 H 0.000000 17 H 5.102656 0.000000 18 O 4.232965 4.230259 0.000000 19 O 4.706472 4.704651 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264550 0.5998002 0.5881279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5207974443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337754312E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-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 0.000199757 -0.000004902 -0.000259985 2 6 0.000200111 0.000005015 -0.000260599 3 6 0.000093907 -0.000007657 -0.000099398 4 6 -0.000023448 0.000004858 0.000049845 5 6 -0.000023519 -0.000004807 0.000049975 6 6 0.000093586 0.000007653 -0.000099035 7 6 0.000301588 0.000007553 -0.000395599 8 6 0.000303102 -0.000007657 -0.000397309 9 1 0.000008345 -0.000000810 -0.000009554 10 1 -0.000012470 -0.000001125 0.000012325 11 1 -0.000012470 0.000001128 0.000012331 12 1 0.000008300 0.000000807 -0.000009508 13 1 0.000032887 0.000000472 -0.000040655 14 1 0.000033048 -0.000000477 -0.000040818 15 16 -0.000525746 0.000009299 0.000900615 16 1 0.000025805 -0.000000582 -0.000035330 17 1 0.000025616 0.000000565 -0.000035115 18 8 -0.000006206 -0.000004131 0.000131201 19 8 -0.000722192 -0.000005201 0.000526612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900615 RMS 0.000216444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493041 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77104 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847346 -0.744250 -0.894502 2 6 0 0.847589 0.744052 -0.894865 3 6 0 1.920162 1.416422 -0.141431 4 6 0 2.870494 0.729067 0.520389 5 6 0 2.870380 -0.729237 0.520570 6 6 0 1.919888 -1.416603 -0.141008 7 6 0 -0.080252 -1.471193 -1.540142 8 6 0 -0.079588 1.470979 -1.541130 9 1 0 1.907161 2.506578 -0.148924 10 1 0 3.663287 1.228980 1.075365 11 1 0 3.663130 -1.229139 1.075617 12 1 0 1.906701 -2.506761 -0.148215 13 1 0 -0.886197 -1.044078 -2.120769 14 1 0 -0.885479 1.043817 -2.121793 15 16 0 -2.026814 0.001328 0.724438 16 1 0 -0.088446 2.551126 -1.548029 17 1 0 -0.089465 -2.551345 -1.546503 18 8 0 -3.158598 -0.001461 -0.109794 19 8 0 -1.708786 -0.000570 2.092288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875014 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438240 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438237 1.346697 7 C 1.343776 2.486882 3.781054 4.218274 3.674678 8 C 2.486881 1.343778 2.441543 3.674681 4.218278 9 H 3.499568 2.187605 1.090259 2.129679 3.441876 10 H 3.962769 3.470608 2.134061 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129682 13 H 2.144481 2.776016 4.224629 4.922650 4.603006 14 H 2.775988 2.144466 3.454314 4.602991 4.922629 15 S 3.381959 3.381712 4.281453 4.955287 4.955582 16 H 3.487450 2.137358 2.701957 4.043956 4.877964 17 H 2.137361 3.487456 4.664333 4.877961 4.043952 18 O 4.149107 4.149899 5.273063 6.105797 6.105374 19 O 4.000973 4.001575 4.490727 4.896228 4.895918 6 7 8 9 10 6 C 0.000000 7 C 2.441540 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923210 4.659180 2.637779 0.000000 10 H 3.393835 5.305271 4.573153 2.493014 0.000000 11 H 2.134060 4.573149 5.305275 4.305637 2.458119 12 H 1.090261 2.637773 4.659181 5.013339 4.305637 13 H 3.454322 1.081251 2.704091 4.929318 6.006653 14 H 4.224602 2.704068 1.081247 3.718968 5.563037 15 S 4.282054 3.329526 3.329318 4.745018 5.831598 16 H 4.664332 4.022335 1.080206 2.437607 4.765057 17 H 2.701954 1.080210 4.022340 5.614475 5.937019 18 O 5.272061 3.698949 3.700960 5.652761 7.032546 19 O 4.489993 4.243749 4.245170 4.938005 5.604025 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563048 3.718964 0.000000 14 H 6.006630 4.929288 2.087895 0.000000 15 S 5.832053 4.746007 3.238685 3.238898 0.000000 16 H 5.937023 5.614473 3.726919 1.799013 3.927193 17 H 4.765051 2.437596 1.799005 3.726901 3.927675 18 O 7.031953 5.651129 3.208563 3.210579 1.406017 19 O 5.603614 4.936861 4.417625 4.418943 1.404336 16 17 18 19 16 H 0.000000 17 H 5.102471 0.000000 18 O 4.243826 4.240946 0.000000 19 O 4.731656 4.729636 2.636498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178751 0.5980674 0.5851799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2376974334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292017207E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 0.000192817 -0.000004834 -0.000249634 2 6 0.000193187 0.000004955 -0.000250290 3 6 0.000091097 -0.000007459 -0.000096470 4 6 -0.000021269 0.000004702 0.000044857 5 6 -0.000021342 -0.000004653 0.000044989 6 6 0.000090751 0.000007460 -0.000096084 7 6 0.000290839 0.000007317 -0.000378593 8 6 0.000292439 -0.000007422 -0.000380383 9 1 0.000008062 -0.000000789 -0.000009211 10 1 -0.000011881 -0.000001093 0.000011425 11 1 -0.000011881 0.000001097 0.000011433 12 1 0.000008014 0.000000786 -0.000009163 13 1 0.000031877 0.000000389 -0.000038872 14 1 0.000032048 -0.000000395 -0.000039042 15 16 -0.000509338 0.000009876 0.000871744 16 1 0.000024857 -0.000000551 -0.000033726 17 1 0.000024662 0.000000533 -0.000033502 18 8 0.000000187 -0.000004389 0.000124788 19 8 -0.000705127 -0.000005530 0.000505733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871744 RMS 0.000209234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718864 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01534 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852770 -0.744238 -0.901476 2 6 0 0.853027 0.744041 -0.901857 3 6 0 1.922632 1.416413 -0.144203 4 6 0 2.870095 0.729069 0.521729 5 6 0 2.869977 -0.729237 0.521914 6 6 0 1.922349 -1.416594 -0.143768 7 6 0 -0.072214 -1.471131 -1.550869 8 6 0 -0.071506 1.470916 -1.551912 9 1 0 1.909847 2.506566 -0.152023 10 1 0 3.660585 1.228974 1.079978 11 1 0 3.660425 -1.229132 1.080231 12 1 0 1.909371 -2.506749 -0.151296 13 1 0 -0.876313 -1.043735 -2.133828 14 1 0 -0.875543 1.043473 -2.134917 15 16 0 -2.032107 0.001438 0.733483 16 1 0 -0.080243 2.551037 -1.559265 17 1 0 -0.081327 -2.551257 -1.557658 18 8 0 -3.158884 -0.001559 -0.107504 19 8 0 -1.723535 -0.000693 2.103537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875021 2.468883 1.346697 0.000000 5 C 2.468884 2.875023 2.438235 1.458306 0.000000 6 C 1.473154 2.527150 2.833007 2.438232 1.346697 7 C 1.343755 2.486820 3.781009 4.218260 3.674687 8 C 2.486818 1.343756 2.441558 3.674689 4.218264 9 H 3.499547 2.187605 1.090256 2.129675 3.441869 10 H 3.962771 3.470621 2.134064 1.089230 2.184282 11 H 3.470622 3.962773 3.393828 2.184284 1.089229 12 H 2.187606 3.499549 3.923191 3.441870 2.129677 13 H 2.144322 2.775700 4.224338 4.922437 4.602887 14 H 2.775671 2.144306 3.454245 4.602870 4.922415 15 S 3.398770 3.398498 4.290973 4.960430 4.960754 16 H 3.487412 2.137385 2.702089 4.044082 4.878043 17 H 2.137388 3.487417 4.664345 4.878040 4.044079 18 O 4.156360 4.157203 5.275774 6.105598 6.105149 19 O 4.027445 4.028112 4.511658 4.912851 4.912501 6 7 8 9 10 6 C 0.000000 7 C 2.441554 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923189 4.659121 2.637807 0.000000 10 H 3.393825 5.305253 4.573170 2.493020 0.000000 11 H 2.134063 4.573166 5.305257 4.305626 2.458106 12 H 1.090259 2.637800 4.659123 5.013316 4.305626 13 H 3.454254 1.081242 2.703666 4.928984 6.006430 14 H 4.224310 2.703642 1.081238 3.718993 5.562950 15 S 4.291632 3.350807 3.350575 4.753818 5.833836 16 H 4.664343 4.022184 1.080181 2.437780 4.765212 17 H 2.702084 1.080186 4.022189 5.614460 5.937101 18 O 5.274710 3.710859 3.713004 5.655503 7.030610 19 O 4.510834 4.271268 4.272838 4.957355 5.616805 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562962 3.718989 0.000000 14 H 6.006406 4.928952 2.087208 0.000000 15 S 5.834335 4.754902 3.263391 3.263617 0.000000 16 H 5.937105 5.614458 3.726424 1.799062 3.945494 17 H 4.765205 2.437768 1.799054 3.726404 3.946027 18 O 7.029981 5.653769 3.225252 3.227404 1.406021 19 O 5.616338 4.956067 4.445333 4.446781 1.404375 16 17 18 19 16 H 0.000000 17 H 5.102294 0.000000 18 O 4.254572 4.251502 0.000000 19 O 4.756875 4.754637 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094780 0.5963110 0.5822425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9567791472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212865141E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185998 -0.000004748 -0.000239580 2 6 0.000186384 0.000004881 -0.000240272 3 6 0.000088351 -0.000007273 -0.000093624 4 6 -0.000019271 0.000004568 0.000040200 5 6 -0.000019349 -0.000004518 0.000040344 6 6 0.000087981 0.000007275 -0.000093211 7 6 0.000280157 0.000007093 -0.000362010 8 6 0.000281847 -0.000007202 -0.000363886 9 1 0.000007795 -0.000000769 -0.000008896 10 1 -0.000011326 -0.000001063 0.000010576 11 1 -0.000011326 0.000001067 0.000010585 12 1 0.000007744 0.000000766 -0.000008845 13 1 0.000030845 0.000000319 -0.000037121 14 1 0.000031026 -0.000000326 -0.000037299 15 16 -0.000492852 0.000010483 0.000843338 16 1 0.000023921 -0.000000525 -0.000032181 17 1 0.000023715 0.000000507 -0.000031946 18 8 0.000006467 -0.000004659 0.000118668 19 8 -0.000688109 -0.000005878 0.000485159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843338 RMS 0.000202140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005964977 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25965 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858195 -0.744226 -0.908414 2 6 0 0.858467 0.744029 -0.908813 3 6 0 1.925118 1.416404 -0.146993 4 6 0 2.869732 0.729070 0.522983 5 6 0 2.869612 -0.729238 0.523172 6 6 0 1.924823 -1.416584 -0.146545 7 6 0 -0.064193 -1.471070 -1.561502 8 6 0 -0.063438 1.470855 -1.562605 9 1 0 1.912544 2.506555 -0.155127 10 1 0 3.657937 1.228968 1.084451 11 1 0 3.657775 -1.229125 1.084706 12 1 0 1.912050 -2.506737 -0.154382 13 1 0 -0.866433 -1.043409 -2.146808 14 1 0 -0.865606 1.043146 -2.147967 15 16 0 -2.037406 0.001559 0.742547 16 1 0 -0.072062 2.550951 -1.570380 17 1 0 -0.073217 -2.551172 -1.568685 18 8 0 -3.159055 -0.001666 -0.105280 19 8 0 -1.738450 -0.000829 2.114772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875027 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527136 2.832988 2.438227 1.346696 7 C 1.343736 2.486758 3.780965 4.218247 3.674696 8 C 2.486757 1.343737 2.441572 3.674698 4.218252 9 H 3.499524 2.187605 1.090254 2.129670 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184276 11 H 3.470634 3.962774 3.393819 2.184278 1.089224 12 H 2.187606 3.499526 3.923170 3.441864 2.129673 13 H 2.144172 2.775401 4.224062 4.922235 4.602774 14 H 2.775370 2.144155 3.454180 4.602757 4.922212 15 S 3.415607 3.415308 4.300542 4.965631 4.965986 16 H 3.487373 2.137410 2.702213 4.044203 4.878119 17 H 2.137414 3.487379 4.664355 4.878115 4.044199 18 O 4.163497 4.164397 5.278397 6.105322 6.104845 19 O 4.053992 4.054732 4.532753 4.929694 4.929300 6 7 8 9 10 6 C 0.000000 7 C 2.441568 0.000000 8 C 3.780967 2.941926 0.000000 9 H 3.923167 4.659064 2.637834 0.000000 10 H 3.393815 5.305235 4.573187 2.493026 0.000000 11 H 2.134067 4.573182 5.305240 4.305615 2.458094 12 H 1.090256 2.637827 4.659065 5.013292 4.305615 13 H 3.454189 1.081234 2.703262 4.928666 6.006218 14 H 4.224033 2.703236 1.081230 3.719018 5.562867 15 S 4.301265 3.372069 3.371810 4.762660 5.836126 16 H 4.664353 4.022038 1.080158 2.437944 4.765360 17 H 2.702209 1.080163 4.022043 5.614444 5.937179 18 O 5.277263 3.722620 3.724911 5.658159 7.028605 19 O 4.531830 4.298806 4.300537 4.976863 5.629827 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562880 3.719013 0.000000 14 H 6.006194 4.928633 2.086556 0.000000 15 S 5.836673 4.763847 3.288086 3.288326 0.000000 16 H 5.937183 5.614442 3.725952 1.799109 3.963786 17 H 4.765353 2.437932 1.799101 3.725931 3.964375 18 O 7.027936 5.656315 3.241787 3.244089 1.406028 19 O 5.629297 4.975418 4.473081 4.474672 1.404416 16 17 18 19 16 H 0.000000 17 H 5.102123 0.000000 18 O 4.265196 4.261916 0.000000 19 O 4.782130 4.779655 2.635669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012634 0.5945316 0.5793165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6781133200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100776156E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179212 -0.000004664 -0.000229704 2 6 0.000179618 0.000004809 -0.000230433 3 6 0.000085652 -0.000007094 -0.000090833 4 6 -0.000017409 0.000004455 0.000035809 5 6 -0.000017491 -0.000004401 0.000035962 6 6 0.000085258 0.000007096 -0.000090391 7 6 0.000269466 0.000006881 -0.000345714 8 6 0.000271251 -0.000006993 -0.000347682 9 1 0.000007540 -0.000000750 -0.000008596 10 1 -0.000010793 -0.000001034 0.000009767 11 1 -0.000010794 0.000001038 0.000009778 12 1 0.000007485 0.000000747 -0.000008541 13 1 0.000029787 0.000000259 -0.000035391 14 1 0.000029979 -0.000000265 -0.000035577 15 16 -0.000476256 0.000011122 0.000815212 16 1 0.000022990 -0.000000503 -0.000030680 17 1 0.000022772 0.000000485 -0.000030433 18 8 0.000012739 -0.000004941 0.000112748 19 8 -0.000671006 -0.000006247 0.000464700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815212 RMS 0.000195110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243620 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50395 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863620 -0.744213 -0.915313 2 6 0 0.863908 0.744017 -0.915733 3 6 0 1.927619 1.416395 -0.149802 4 6 0 2.869408 0.729071 0.524151 5 6 0 2.869283 -0.729238 0.524344 6 6 0 1.927313 -1.416574 -0.149341 7 6 0 -0.056194 -1.471010 -1.572037 8 6 0 -0.055386 1.470796 -1.573205 9 1 0 1.915253 2.506543 -0.158243 10 1 0 3.655344 1.228963 1.088786 11 1 0 3.655179 -1.229118 1.089043 12 1 0 1.914740 -2.506725 -0.157475 13 1 0 -0.856566 -1.043098 -2.159698 14 1 0 -0.855677 1.042833 -2.160934 15 16 0 -2.042710 0.001693 0.751628 16 1 0 -0.063906 2.550867 -1.581374 17 1 0 -0.065138 -2.551088 -1.579583 18 8 0 -3.159101 -0.001785 -0.103124 19 8 0 -1.753534 -0.000979 2.125992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468910 1.346697 0.000000 5 C 2.468912 2.875036 2.438226 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438222 1.346696 7 C 1.343717 2.486698 3.780922 4.218235 3.674705 8 C 2.486696 1.343719 2.441587 3.674708 4.218240 9 H 3.499501 2.187605 1.090251 2.129666 3.441856 10 H 3.962772 3.470646 2.134072 1.089220 2.184270 11 H 3.470646 3.962775 3.393809 2.184272 1.089219 12 H 2.187606 3.499503 3.923148 3.441857 2.129669 13 H 2.144030 2.775115 4.223799 4.922044 4.602667 14 H 2.775083 2.144012 3.454119 4.602650 4.922020 15 S 3.432465 3.432137 4.310159 4.970888 4.971277 16 H 3.487334 2.137435 2.702333 4.044318 4.878190 17 H 2.137438 3.487340 4.664363 4.878187 4.044314 18 O 4.170508 4.171470 5.280922 6.104961 6.104451 19 O 4.080616 4.081435 4.554018 4.946763 4.946320 6 7 8 9 10 6 C 0.000000 7 C 2.441582 0.000000 8 C 3.780924 2.941807 0.000000 9 H 3.923145 4.659007 2.637861 0.000000 10 H 3.393805 5.305219 4.573204 2.493032 0.000000 11 H 2.134071 4.573199 5.305224 4.305604 2.458081 12 H 1.090254 2.637853 4.659008 5.013268 4.305604 13 H 3.454128 1.081226 2.702874 4.928363 6.006017 14 H 4.223768 2.702847 1.081223 3.719042 5.562790 15 S 4.310951 3.393305 3.393018 4.771541 5.838466 16 H 4.664361 4.021896 1.080136 2.438102 4.765502 17 H 2.702328 1.080142 4.021901 5.614427 5.937252 18 O 5.279713 3.734216 3.736668 5.660726 7.026525 19 O 4.552986 4.326358 4.328266 4.996538 5.643094 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562803 3.719037 0.000000 14 H 6.005992 4.928328 2.085932 0.000000 15 S 5.839066 4.772844 3.312755 3.313010 0.000000 16 H 5.937257 5.614425 3.725501 1.799154 3.982066 17 H 4.765494 2.438089 1.799146 3.725479 3.982716 18 O 7.025812 5.658758 3.258144 3.260610 1.406038 19 O 5.642497 4.994919 4.500856 4.502602 1.404460 16 17 18 19 16 H 0.000000 17 H 5.101956 0.000000 18 O 4.275686 4.272176 0.000000 19 O 4.807424 4.804688 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932313 0.5927300 0.5764029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4017718408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955992296E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.39D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172414 -0.000004563 -0.000219916 2 6 0.000172843 0.000004723 -0.000220689 3 6 0.000082970 -0.000006915 -0.000088071 4 6 -0.000015631 0.000004340 0.000031633 5 6 -0.000015719 -0.000004285 0.000031801 6 6 0.000082550 0.000006918 -0.000087599 7 6 0.000258704 0.000006669 -0.000329610 8 6 0.000260591 -0.000006786 -0.000331674 9 1 0.000007289 -0.000000731 -0.000008307 10 1 -0.000010274 -0.000001007 0.000008988 11 1 -0.000010275 0.000001011 0.000008999 12 1 0.000007231 0.000000728 -0.000008248 13 1 0.000028699 0.000000207 -0.000033676 14 1 0.000028902 -0.000000213 -0.000033871 15 16 -0.000459511 0.000011789 0.000787197 16 1 0.000022059 -0.000000483 -0.000029212 17 1 0.000021828 0.000000464 -0.000028952 18 8 0.000019046 -0.000005233 0.000106952 19 8 -0.000653716 -0.000006635 0.000444255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787197 RMS 0.000188103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006555105 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74825 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869042 -0.744200 -0.922174 2 6 0 0.869349 0.744004 -0.922616 3 6 0 1.930138 1.416385 -0.152634 4 6 0 2.869122 0.729072 0.525233 5 6 0 2.868993 -0.729238 0.525430 6 6 0 1.929818 -1.416564 -0.152157 7 6 0 -0.048221 -1.470952 -1.582471 8 6 0 -0.047355 1.470737 -1.583711 9 1 0 1.917977 2.506531 -0.161372 10 1 0 3.652808 1.228957 1.092983 11 1 0 3.652640 -1.229112 1.093243 12 1 0 1.917442 -2.506712 -0.160580 13 1 0 -0.846723 -1.042800 -2.172486 14 1 0 -0.845765 1.042533 -2.173805 15 16 0 -2.048015 0.001840 0.760727 16 1 0 -0.055778 2.550786 -1.592249 17 1 0 -0.057095 -2.551007 -1.590353 18 8 0 -3.159014 -0.001915 -0.101040 19 8 0 -1.768796 -0.001144 2.137196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875037 2.468923 1.346697 0.000000 5 C 2.468924 2.875041 2.438221 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438217 1.346696 7 C 1.343700 2.486639 3.780880 4.218223 3.674714 8 C 2.486637 1.343702 2.441601 3.674718 4.218229 9 H 3.499477 2.187605 1.090248 2.129662 3.441850 10 H 3.962772 3.470657 2.134076 1.089215 2.184264 11 H 3.470658 3.962775 3.393800 2.184266 1.089214 12 H 2.187606 3.499480 3.923126 3.441851 2.129665 13 H 2.143896 2.774842 4.223547 4.921861 4.602566 14 H 2.774808 2.143877 3.454061 4.602548 4.921837 15 S 3.449341 3.448980 4.319823 4.976199 4.976626 16 H 3.487295 2.137458 2.702447 4.044429 4.878259 17 H 2.137462 3.487301 4.664369 4.878255 4.044425 18 O 4.177378 4.178408 5.283343 6.104505 6.103961 19 O 4.107319 4.108224 4.575459 4.964064 4.963568 6 7 8 9 10 6 C 0.000000 7 C 2.441597 0.000000 8 C 3.780882 2.941689 0.000000 9 H 3.923123 4.658951 2.637887 0.000000 10 H 3.393795 5.305202 4.573221 2.493038 0.000000 11 H 2.134075 4.573216 5.305208 4.305594 2.458069 12 H 1.090252 2.637879 4.658953 5.013243 4.305594 13 H 3.454071 1.081220 2.702502 4.928072 6.005826 14 H 4.223515 2.702473 1.081216 3.719065 5.562716 15 S 4.320692 3.414509 3.414189 4.780464 5.840855 16 H 4.664367 4.021756 1.080115 2.438253 4.765638 17 H 2.702442 1.080121 4.021762 5.614409 5.937322 18 O 5.282050 3.745630 3.748258 5.663195 7.024361 19 O 4.574308 4.353922 4.356024 5.016388 5.656617 11 12 13 14 15 11 H 0.000000 12 H 2.493040 0.000000 13 H 5.562730 3.719061 0.000000 14 H 6.005799 4.928036 2.085334 0.000000 15 S 5.841513 4.781892 3.337381 3.337653 0.000000 16 H 5.937327 5.614407 3.725067 1.799198 4.000329 17 H 4.765630 2.438239 1.799189 3.725044 4.001046 18 O 7.023600 5.661092 3.274297 3.276942 1.406050 19 O 5.655945 5.014579 4.528645 4.530561 1.404506 16 17 18 19 16 H 0.000000 17 H 5.101794 0.000000 18 O 4.286031 4.282269 0.000000 19 O 4.832757 4.829735 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853820 0.5909067 0.5735024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1278281319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000001 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778589166E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-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 0.000165565 -0.000004462 -0.000210176 2 6 0.000166016 0.000004637 -0.000210993 3 6 0.000080292 -0.000006736 -0.000085306 4 6 -0.000013900 0.000004231 0.000027624 5 6 -0.000013995 -0.000004171 0.000027808 6 6 0.000079844 0.000006740 -0.000084803 7 6 0.000247836 0.000006456 -0.000313617 8 6 0.000249831 -0.000006577 -0.000315787 9 1 0.000007042 -0.000000713 -0.000008021 10 1 -0.000009761 -0.000000979 0.000008235 11 1 -0.000009763 0.000000984 0.000008248 12 1 0.000006979 0.000000710 -0.000007959 13 1 0.000027579 0.000000160 -0.000031972 14 1 0.000027793 -0.000000166 -0.000032174 15 16 -0.000442619 0.000012482 0.000759185 16 1 0.000021125 -0.000000465 -0.000027768 17 1 0.000020881 0.000000446 -0.000027495 18 8 0.000025418 -0.000005534 0.000101231 19 8 -0.000636164 -0.000007042 0.000423741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759185 RMS 0.000181092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006906969 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99255 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874460 -0.744187 -0.928995 2 6 0 0.874787 0.743992 -0.929461 3 6 0 1.932675 1.416376 -0.155489 4 6 0 2.868877 0.729073 0.526225 5 6 0 2.868744 -0.729238 0.526428 6 6 0 1.932339 -1.416553 -0.154994 7 6 0 -0.040280 -1.470893 -1.592800 8 6 0 -0.039351 1.470680 -1.594118 9 1 0 1.920718 2.506519 -0.164518 10 1 0 3.650332 1.228951 1.097038 11 1 0 3.650161 -1.229105 1.097302 12 1 0 1.920159 -2.506700 -0.163699 13 1 0 -0.836913 -1.042513 -2.185159 14 1 0 -0.835880 1.042245 -2.186570 15 16 0 -2.053319 0.002002 0.769846 16 1 0 -0.047682 2.550706 -1.603003 17 1 0 -0.049092 -2.550928 -1.600992 18 8 0 -3.158781 -0.002059 -0.099035 19 8 0 -1.784244 -0.001327 2.148382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875041 2.468935 1.346697 0.000000 5 C 2.468937 2.875045 2.438216 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438212 1.346697 7 C 1.343684 2.486580 3.780838 4.218212 3.674724 8 C 2.486578 1.343686 2.441616 3.674728 4.218219 9 H 3.499453 2.187604 1.090246 2.129659 3.441843 10 H 3.962770 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962774 3.393790 2.184260 1.089209 12 H 2.187605 3.499456 3.923105 3.441844 2.129662 13 H 2.143769 2.774580 4.223306 4.921687 4.602471 14 H 2.774544 2.143749 3.454007 4.602452 4.921661 15 S 3.466230 3.465833 4.329532 4.981566 4.982035 16 H 3.487255 2.137481 2.702557 4.044537 4.878324 17 H 2.137485 3.487263 4.664374 4.878320 4.044532 18 O 4.184091 4.185196 5.285648 6.103947 6.103364 19 O 4.134101 4.135101 4.597085 4.981607 4.981053 6 7 8 9 10 6 C 0.000000 7 C 2.441611 0.000000 8 C 3.780840 2.941573 0.000000 9 H 3.923101 4.658896 2.637913 0.000000 10 H 3.393785 5.305186 4.573239 2.493044 0.000000 11 H 2.134079 4.573233 5.305193 4.305583 2.458056 12 H 1.090249 2.637905 4.658897 5.013219 4.305583 13 H 3.454017 1.081214 2.702142 4.927793 6.005642 14 H 4.223272 2.702112 1.081210 3.719089 5.562647 15 S 4.330485 3.435673 3.435318 4.789427 5.843295 16 H 4.664371 4.021619 1.080095 2.438399 4.765770 17 H 2.702552 1.080102 4.021625 5.614390 5.937389 18 O 5.284263 3.756842 3.759664 5.665559 7.022108 19 O 4.595802 4.381493 4.383807 5.036422 5.670408 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 5.562661 3.719084 0.000000 14 H 6.005615 4.927755 2.084759 0.000000 15 S 5.844017 4.790994 3.361951 3.362240 0.000000 16 H 5.937395 5.614388 3.724650 1.799239 4.018568 17 H 4.765761 2.438384 1.799230 3.724625 4.019359 18 O 7.021293 5.663306 3.290217 3.293059 1.406065 19 O 5.669653 5.034403 4.556434 4.558536 1.404555 16 17 18 19 16 H 0.000000 17 H 5.101635 0.000000 18 O 4.296215 4.292175 0.000000 19 O 4.858129 4.854794 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777165 0.5890622 0.5706160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8563582748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000001 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568536677E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158647 -0.000004347 -0.000200438 2 6 0.000159123 0.000004539 -0.000201307 3 6 0.000077603 -0.000006551 -0.000082527 4 6 -0.000012186 0.000004121 0.000023763 5 6 -0.000012289 -0.000004057 0.000023962 6 6 0.000077123 0.000006557 -0.000081988 7 6 0.000236840 0.000006235 -0.000297700 8 6 0.000238950 -0.000006361 -0.000299977 9 1 0.000006797 -0.000000694 -0.000007740 10 1 -0.000009248 -0.000000951 0.000007501 11 1 -0.000009250 0.000000956 0.000007515 12 1 0.000006731 0.000000691 -0.000007674 13 1 0.000026428 0.000000118 -0.000030277 14 1 0.000026655 -0.000000124 -0.000030489 15 16 -0.000425594 0.000013209 0.000731104 16 1 0.000020184 -0.000000449 -0.000026342 17 1 0.000019925 0.000000429 -0.000026054 18 8 0.000031868 -0.000005849 0.000095558 19 8 -0.000618307 -0.000007472 0.000403108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731104 RMS 0.000174062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007304906 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23685 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879870 -0.744173 -0.935772 2 6 0 0.880219 0.743979 -0.936265 3 6 0 1.935231 1.416367 -0.158369 4 6 0 2.868676 0.729074 0.527126 5 6 0 2.868538 -0.729238 0.527335 6 6 0 1.934878 -1.416543 -0.157854 7 6 0 -0.032376 -1.470836 -1.603017 8 6 0 -0.031378 1.470623 -1.604421 9 1 0 1.923476 2.506507 -0.167684 10 1 0 3.647921 1.228946 1.100948 11 1 0 3.647746 -1.229098 1.101215 12 1 0 1.922890 -2.506687 -0.166835 13 1 0 -0.827148 -1.042237 -2.197705 14 1 0 -0.826033 1.041967 -2.199216 15 16 0 -2.058622 0.002181 0.778986 16 1 0 -0.039622 2.550628 -1.613634 17 1 0 -0.041136 -2.550850 -1.611496 18 8 0 -3.158389 -0.002218 -0.097117 19 8 0 -1.799886 -0.001530 2.159551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875044 2.468947 1.346698 0.000000 5 C 2.468948 2.875049 2.438211 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438206 1.346697 7 C 1.343669 2.486522 3.780797 4.218201 3.674734 8 C 2.486520 1.343671 2.441631 3.674738 4.218208 9 H 3.499428 2.187604 1.090243 2.129656 3.441836 10 H 3.962769 3.470678 2.134084 1.089204 2.184251 11 H 3.470679 3.962772 3.393780 2.184254 1.089204 12 H 2.187605 3.499431 3.923083 3.441837 2.129659 13 H 2.143648 2.774328 4.223075 4.921520 4.602380 14 H 2.774291 2.143627 3.453956 4.602360 4.921493 15 S 3.483126 3.482691 4.339287 4.986990 4.987504 16 H 3.487216 2.137503 2.702664 4.044640 4.878387 17 H 2.137507 3.487224 4.664377 4.878382 4.044635 18 O 4.190629 4.191818 5.287826 6.103277 6.102651 19 O 4.160966 4.162070 4.618905 4.999407 4.998787 6 7 8 9 10 6 C 0.000000 7 C 2.441625 0.000000 8 C 3.780800 2.941459 0.000000 9 H 3.923079 4.658841 2.637939 0.000000 10 H 3.393775 5.305171 4.573256 2.493051 0.000000 11 H 2.134082 4.573249 5.305178 4.305573 2.458044 12 H 1.090247 2.637930 4.658843 5.013195 4.305573 13 H 3.453967 1.081209 2.701795 4.927525 6.005466 14 H 4.223039 2.701763 1.081204 3.719113 5.562581 15 S 4.340333 3.456789 3.456395 4.798431 5.845788 16 H 4.664375 4.021484 1.080076 2.438539 4.765897 17 H 2.702658 1.080083 4.021491 5.614371 5.937453 18 O 5.286339 3.767829 3.770865 5.667807 7.019757 19 O 4.617478 4.409067 4.411615 5.056650 5.684481 11 12 13 14 15 11 H 0.000000 12 H 2.493053 0.000000 13 H 5.562595 3.719108 0.000000 14 H 6.005438 4.927484 2.084205 0.000000 15 S 5.846581 4.800150 3.386448 3.386756 0.000000 16 H 5.937459 5.614368 3.724246 1.799279 4.036777 17 H 4.765887 2.438523 1.799270 3.724220 4.037651 18 O 7.018883 5.665389 3.305873 3.308932 1.406082 19 O 5.683635 5.054399 4.584209 4.586516 1.404606 16 17 18 19 16 H 0.000000 17 H 5.101479 0.000000 18 O 4.306223 4.301876 0.000000 19 O 4.883541 4.879860 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702360 0.5871969 0.5677442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874427236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000001 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325751688E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151649 -0.000004227 -0.000190688 2 6 0.000152149 0.000004437 -0.000191610 3 6 0.000074900 -0.000006359 -0.000079721 4 6 -0.000010465 0.000004009 0.000020024 5 6 -0.000010575 -0.000003938 0.000020241 6 6 0.000074385 0.000006367 -0.000079145 7 6 0.000225710 0.000006004 -0.000281833 8 6 0.000227946 -0.000006136 -0.000284228 9 1 0.000006552 -0.000000674 -0.000007459 10 1 -0.000008730 -0.000000922 0.000006785 11 1 -0.000008732 0.000000928 0.000006801 12 1 0.000006480 0.000000671 -0.000007387 13 1 0.000025246 0.000000080 -0.000028588 14 1 0.000025487 -0.000000085 -0.000028811 15 16 -0.000408474 0.000013964 0.000702918 16 1 0.000019237 -0.000000432 -0.000024930 17 1 0.000018963 0.000000411 -0.000024627 18 8 0.000038400 -0.000006175 0.000089933 19 8 -0.000600128 -0.000007922 0.000382325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702918 RMS 0.000167008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007757710 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48115 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885269 -0.744159 -0.942502 2 6 0 0.885643 0.743966 -0.943026 3 6 0 1.937807 1.416358 -0.161275 4 6 0 2.868524 0.729075 0.527932 5 6 0 2.868379 -0.729237 0.528148 6 6 0 1.937436 -1.416533 -0.160739 7 6 0 -0.024518 -1.470779 -1.613116 8 6 0 -0.023442 1.470567 -1.614614 9 1 0 1.926255 2.506496 -0.170872 10 1 0 3.645584 1.228940 1.104704 11 1 0 3.645404 -1.229091 1.104976 12 1 0 1.925639 -2.506675 -0.169988 13 1 0 -0.817440 -1.041970 -2.210109 14 1 0 -0.816233 1.041699 -2.211731 15 16 0 -2.063920 0.002379 0.788148 16 1 0 -0.031604 2.550552 -1.624138 17 1 0 -0.033232 -2.550774 -1.621860 18 8 0 -3.157825 -0.002393 -0.095293 19 8 0 -1.815734 -0.001755 2.170701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875047 2.468958 1.346699 0.000000 5 C 2.468960 2.875052 2.438206 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438201 1.346698 7 C 1.343656 2.486465 3.780757 4.218190 3.674744 8 C 2.486463 1.343657 2.441646 3.674749 4.218198 9 H 3.499403 2.187603 1.090241 2.129653 3.441830 10 H 3.962766 3.470688 2.134088 1.089199 2.184244 11 H 3.470688 3.962770 3.393771 2.184247 1.089198 12 H 2.187604 3.499407 3.923062 3.441831 2.129657 13 H 2.143533 2.774087 4.222852 4.921361 4.602294 14 H 2.774047 2.143511 3.453907 4.602273 4.921333 15 S 3.500026 3.499548 4.349088 4.992474 4.993039 16 H 3.487177 2.137524 2.702766 4.044741 4.878448 17 H 2.137529 3.487185 4.664380 4.878442 4.044735 18 O 4.196973 4.198253 5.289865 6.102485 6.101812 19 O 4.187913 4.189132 4.640930 5.017477 5.016785 6 7 8 9 10 6 C 0.000000 7 C 2.441640 0.000000 8 C 3.780759 2.941346 0.000000 9 H 3.923057 4.658787 2.637965 0.000000 10 H 3.393765 5.305155 4.573273 2.493057 0.000000 11 H 2.134086 4.573266 5.305163 4.305563 2.458032 12 H 1.090245 2.637955 4.658789 5.013171 4.305563 13 H 3.453919 1.081205 2.701460 4.927266 6.005297 14 H 4.222814 2.701425 1.081200 3.719136 5.562518 15 S 4.350235 3.477848 3.477411 4.807475 5.848341 16 H 4.664378 4.021352 1.080058 2.438675 4.766021 17 H 2.702760 1.080066 4.021359 5.614351 5.937515 18 O 5.288266 3.778565 3.781838 5.669929 7.017303 19 O 4.639342 4.436638 4.439443 5.077083 5.698856 11 12 13 14 15 11 H 0.000000 12 H 2.493060 0.000000 13 H 5.562533 3.719131 0.000000 14 H 6.005267 4.927223 2.083669 0.000000 15 S 5.849212 4.809362 3.410854 3.411185 0.000000 16 H 5.937521 5.614347 3.723857 1.799318 4.054950 17 H 4.766009 2.438658 1.799308 3.723828 4.055912 18 O 7.016363 5.667328 3.321230 3.324528 1.406101 19 O 5.697908 5.074576 4.611956 4.614489 1.404659 16 17 18 19 16 H 0.000000 17 H 5.101326 0.000000 18 O 4.316034 4.311349 0.000000 19 O 4.908992 4.904930 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629425 0.5853111 0.5648879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3211688231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000377 0.000000 -0.000483 Rot= 1.000000 0.000001 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050139636E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144573 -0.000004095 -0.000180928 2 6 0.000145100 0.000004327 -0.000181905 3 6 0.000072182 -0.000006158 -0.000076880 4 6 -0.000008720 0.000003892 0.000016397 5 6 -0.000008838 -0.000003815 0.000016635 6 6 0.000071631 0.000006168 -0.000076263 7 6 0.000214453 0.000005762 -0.000266013 8 6 0.000216822 -0.000005900 -0.000268533 9 1 0.000006308 -0.000000654 -0.000007178 10 1 -0.000008203 -0.000000892 0.000006087 11 1 -0.000008207 0.000000898 0.000006106 12 1 0.000006230 0.000000650 -0.000007100 13 1 0.000024036 0.000000044 -0.000026910 14 1 0.000024293 -0.000000050 -0.000027144 15 16 -0.000391314 0.000014748 0.000674620 16 1 0.000018283 -0.000000415 -0.000023531 17 1 0.000017994 0.000000394 -0.000023212 18 8 0.000045003 -0.000006511 0.000084371 19 8 -0.000581626 -0.000008394 0.000361381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674620 RMS 0.000159934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008276144 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72545 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890653 -0.744144 -0.949182 2 6 0 0.891055 0.743954 -0.949738 3 6 0 1.940407 1.416349 -0.164210 4 6 0 2.868425 0.729075 0.528636 5 6 0 2.868274 -0.729236 0.528860 6 6 0 1.940014 -1.416522 -0.163649 7 6 0 -0.016712 -1.470723 -1.623087 8 6 0 -0.015551 1.470512 -1.624690 9 1 0 1.929056 2.506484 -0.174084 10 1 0 3.643328 1.228935 1.108299 11 1 0 3.643143 -1.229084 1.108577 12 1 0 1.928406 -2.506662 -0.173161 13 1 0 -0.807800 -1.041711 -2.222357 14 1 0 -0.806493 1.041440 -2.224100 15 16 0 -2.069213 0.002599 0.797333 16 1 0 -0.023633 2.550477 -1.634511 17 1 0 -0.025388 -2.550699 -1.632078 18 8 0 -3.157071 -0.002586 -0.093575 19 8 0 -1.831800 -0.002005 2.181830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527033 1.473197 0.000000 4 C 2.875049 2.468969 1.346700 0.000000 5 C 2.468970 2.875054 2.438200 1.458311 0.000000 6 C 1.473198 2.527036 2.832872 2.438195 1.346699 7 C 1.343642 2.486409 3.780717 4.218179 3.674755 8 C 2.486407 1.343644 2.441660 3.674760 4.218189 9 H 3.499378 2.187602 1.090239 2.129651 3.441823 10 H 3.962763 3.470697 2.134091 1.089194 2.184237 11 H 3.470697 3.962768 3.393762 2.184241 1.089193 12 H 2.187603 3.499382 3.923040 3.441824 2.129655 13 H 2.143423 2.773854 4.222638 4.921207 4.602212 14 H 2.773812 2.143400 3.453862 4.602190 4.921178 15 S 3.516924 3.516398 4.358934 4.998023 4.998644 16 H 3.487138 2.137544 2.702866 4.044838 4.878506 17 H 2.137550 3.487147 4.664382 4.878500 4.044831 18 O 4.203099 4.204481 5.291752 6.101563 6.100838 19 O 4.214945 4.216291 4.663172 5.035836 5.035064 6 7 8 9 10 6 C 0.000000 7 C 2.441654 0.000000 8 C 3.780720 2.941235 0.000000 9 H 3.923036 4.658733 2.637990 0.000000 10 H 3.393755 5.305140 4.573290 2.493064 0.000000 11 H 2.134090 4.573282 5.305149 4.305553 2.458019 12 H 1.090243 2.637980 4.658736 5.013147 4.305553 13 H 3.453874 1.081201 2.701135 4.927017 6.005135 14 H 4.222598 2.701098 1.081196 3.719160 5.562459 15 S 4.360194 3.498839 3.498357 4.816560 5.850960 16 H 4.664379 4.021222 1.080040 2.438807 4.766140 17 H 2.702859 1.080049 4.021230 5.614330 5.937573 18 O 5.290028 3.789022 3.792556 5.671913 7.014739 19 O 4.661407 4.464199 4.467288 5.097733 5.713555 11 12 13 14 15 11 H 0.000000 12 H 2.493067 0.000000 13 H 5.562474 3.719154 0.000000 14 H 6.005104 4.926971 2.083152 0.000000 15 S 5.851916 4.818631 3.435153 3.435508 0.000000 16 H 5.937581 5.614326 3.723480 1.799355 4.073077 17 H 4.766128 2.438788 1.799345 3.723449 4.074137 18 O 7.013727 5.669109 3.336250 3.339812 1.406122 19 O 5.712494 5.094943 4.639658 4.642441 1.404713 16 17 18 19 16 H 0.000000 17 H 5.101178 0.000000 18 O 4.325627 4.320568 0.000000 19 O 4.934480 4.929997 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558386 0.5834049 0.5620478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576289450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741640662E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137428 -0.000003951 -0.000171152 2 6 0.000137985 0.000004210 -0.000172191 3 6 0.000069453 -0.000005945 -0.000074011 4 6 -0.000006938 0.000003771 0.000012882 5 6 -0.000007064 -0.000003687 0.000013141 6 6 0.000068861 0.000005957 -0.000073348 7 6 0.000203090 0.000005506 -0.000250260 8 6 0.000205601 -0.000005652 -0.000252916 9 1 0.000006062 -0.000000633 -0.000006894 10 1 -0.000007666 -0.000000860 0.000005407 11 1 -0.000007670 0.000000867 0.000005426 12 1 0.000005979 0.000000628 -0.000006811 13 1 0.000022801 0.000000014 -0.000025244 14 1 0.000023074 -0.000000016 -0.000025487 15 16 -0.000374172 0.000015563 0.000646230 16 1 0.000017326 -0.000000400 -0.000022147 17 1 0.000017018 0.000000375 -0.000021808 18 8 0.000051656 -0.000006858 0.000078904 19 8 -0.000562823 -0.000008890 0.000340279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646230 RMS 0.000152851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008871693 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96975 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896020 -0.744130 -0.955806 2 6 0 0.896451 0.743941 -0.956400 3 6 0 1.943030 1.416341 -0.167174 4 6 0 2.868387 0.729076 0.529234 5 6 0 2.868229 -0.729235 0.529466 6 6 0 1.942613 -1.416512 -0.166585 7 6 0 -0.008966 -1.470667 -1.632923 8 6 0 -0.007710 1.470459 -1.634641 9 1 0 1.931881 2.506473 -0.177321 10 1 0 3.641165 1.228929 1.111723 11 1 0 3.640973 -1.229077 1.112007 12 1 0 1.931192 -2.506649 -0.176355 13 1 0 -0.798244 -1.041462 -2.234432 14 1 0 -0.796824 1.041189 -2.236310 15 16 0 -2.074501 0.002842 0.806542 16 1 0 -0.015715 2.550405 -1.644746 17 1 0 -0.017611 -2.550626 -1.642141 18 8 0 -3.156111 -0.002800 -0.091972 19 8 0 -1.848096 -0.002283 2.192937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875050 2.468979 1.346701 0.000000 5 C 2.468981 2.875057 2.438195 1.458311 0.000000 6 C 1.473203 2.527018 2.832853 2.438189 1.346700 7 C 1.343630 2.486354 3.780678 4.218169 3.674765 8 C 2.486352 1.343632 2.441675 3.674771 4.218179 9 H 3.499352 2.187600 1.090236 2.129649 3.441817 10 H 3.962759 3.470705 2.134095 1.089189 2.184230 11 H 3.470705 3.962765 3.393752 2.184234 1.089188 12 H 2.187602 3.499357 3.923019 3.441818 2.129653 13 H 2.143319 2.773630 4.222432 4.921060 4.602134 14 H 2.773585 2.143294 3.453818 4.602110 4.921029 15 S 3.533812 3.533235 4.368828 5.003644 5.004326 16 H 3.487099 2.137564 2.702962 4.044932 4.878562 17 H 2.137570 3.487109 4.664383 4.878555 4.044925 18 O 4.208983 4.210477 5.293473 6.100501 6.099718 19 O 4.242062 4.243549 4.685643 5.054503 5.053643 6 7 8 9 10 6 C 0.000000 7 C 2.441668 0.000000 8 C 3.780681 2.941127 0.000000 9 H 3.923014 4.658681 2.638014 0.000000 10 H 3.393745 5.305125 4.573307 2.493071 0.000000 11 H 2.134093 4.573298 5.305135 4.305543 2.458007 12 H 1.090241 2.638003 4.658683 5.013122 4.305543 13 H 3.453831 1.081198 2.700821 4.926776 6.004979 14 H 4.222389 2.700781 1.081193 3.719183 5.562402 15 S 4.370211 3.519752 3.519219 4.825686 5.853653 16 H 4.664380 4.021095 1.080023 2.438933 4.766255 17 H 2.702954 1.080033 4.021104 5.614309 5.937630 18 O 5.291610 3.799169 3.802992 5.673746 7.012060 19 O 4.683680 4.491743 4.495146 5.118613 5.728603 11 12 13 14 15 11 H 0.000000 12 H 2.493074 0.000000 13 H 5.562418 3.719177 0.000000 14 H 6.004946 4.926728 2.082652 0.000000 15 S 5.854705 4.827961 3.459324 3.459707 0.000000 16 H 5.937638 5.614305 3.723115 1.799392 4.091148 17 H 4.766242 2.438913 1.799381 3.723083 4.092315 18 O 7.010967 5.670717 3.350894 3.354748 1.406144 19 O 5.727417 5.115507 4.667298 4.670357 1.404768 16 17 18 19 16 H 0.000000 17 H 5.101032 0.000000 18 O 4.334980 4.329506 0.000000 19 O 4.960004 4.955053 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489274 0.5814786 0.5592247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969258637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400250661E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.17D-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 0.000130234 -0.000003800 -0.000161385 2 6 0.000130821 0.000004082 -0.000162492 3 6 0.000066714 -0.000005717 -0.000071109 4 6 -0.000005108 0.000003639 0.000009474 5 6 -0.000005244 -0.000003545 0.000009757 6 6 0.000066078 0.000005733 -0.000070399 7 6 0.000191644 0.000005239 -0.000234595 8 6 0.000194311 -0.000005389 -0.000237394 9 1 0.000005817 -0.000000609 -0.000006609 10 1 -0.000007117 -0.000000825 0.000004745 11 1 -0.000007121 0.000000833 0.000004767 12 1 0.000005728 0.000000605 -0.000006521 13 1 0.000021545 -0.000000017 -0.000023591 14 1 0.000021834 0.000000012 -0.000023848 15 16 -0.000357121 0.000016417 0.000617784 16 1 0.000016367 -0.000000381 -0.000020776 17 1 0.000016040 0.000000358 -0.000020420 18 8 0.000058335 -0.000007218 0.000073579 19 8 -0.000543757 -0.000009415 0.000319033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617784 RMS 0.000145774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009559781 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21405 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901363 -0.744115 -0.962369 2 6 0 0.901829 0.743929 -0.963003 3 6 0 1.945680 1.416333 -0.170169 4 6 0 2.868417 0.729076 0.529718 5 6 0 2.868250 -0.729234 0.529960 6 6 0 1.945236 -1.416501 -0.169548 7 6 0 -0.001290 -1.470613 -1.642610 8 6 0 0.000072 1.470407 -1.644458 9 1 0 1.934731 2.506462 -0.180585 10 1 0 3.639106 1.228924 1.114962 11 1 0 3.638906 -1.229070 1.115255 12 1 0 1.934000 -2.506637 -0.179569 13 1 0 -0.788786 -1.041221 -2.246315 14 1 0 -0.787241 1.040948 -2.248343 15 16 0 -2.079781 0.003112 0.815776 16 1 0 -0.007858 2.550335 -1.654835 17 1 0 -0.009912 -2.550555 -1.652039 18 8 0 -3.154927 -0.003037 -0.090496 19 8 0 -1.864637 -0.002593 2.204017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875051 2.468989 1.346702 0.000000 5 C 2.468991 2.875058 2.438190 1.458310 0.000000 6 C 1.473207 2.527000 2.832834 2.438184 1.346701 7 C 1.343618 2.486300 3.780639 4.218159 3.674775 8 C 2.486298 1.343621 2.441689 3.674781 4.218170 9 H 3.499326 2.187599 1.090234 2.129647 3.441810 10 H 3.962755 3.470713 2.134098 1.089183 2.184222 11 H 3.470713 3.962761 3.393742 2.184227 1.089182 12 H 2.187601 3.499331 3.922998 3.441811 2.129652 13 H 2.143220 2.773414 4.222233 4.920919 4.602059 14 H 2.773366 2.143193 3.453777 4.602034 4.920887 15 S 3.550685 3.550051 4.378768 5.009343 5.010093 16 H 3.487061 2.137584 2.703055 4.045023 4.878617 17 H 2.137590 3.487071 4.664384 4.878609 4.045015 18 O 4.214599 4.216218 5.295011 6.099289 6.098441 19 O 4.269264 4.270907 4.708357 5.073502 5.072543 6 7 8 9 10 6 C 0.000000 7 C 2.441681 0.000000 8 C 3.780643 2.941020 0.000000 9 H 3.922992 4.658629 2.638038 0.000000 10 H 3.393735 5.305110 4.573323 2.493078 0.000000 11 H 2.134097 4.573314 5.305121 4.305533 2.457994 12 H 1.090239 2.638026 4.658632 5.013098 4.305533 13 H 3.453791 1.081196 2.700518 4.926544 6.004829 14 H 4.222188 2.700475 1.081190 3.719205 5.562347 15 S 4.380289 3.540572 3.539985 4.834853 5.856432 16 H 4.664380 4.020972 1.080007 2.439056 4.766367 17 H 2.703047 1.080018 4.020981 5.614288 5.937684 18 O 5.292995 3.808971 3.813116 5.675414 7.009261 19 O 4.706175 4.519258 4.523011 5.139736 5.744029 11 12 13 14 15 11 H 0.000000 12 H 2.493081 0.000000 13 H 5.562364 3.719199 0.000000 14 H 6.004794 4.926492 2.082170 0.000000 15 S 5.857588 4.837353 3.483346 3.483761 0.000000 16 H 5.937693 5.614284 3.722763 1.799427 4.109152 17 H 4.766352 2.439034 1.799416 3.722729 4.110436 18 O 7.008078 5.672135 3.365116 3.369295 1.406167 19 O 5.742703 5.136279 4.694855 4.698220 1.404825 16 17 18 19 16 H 0.000000 17 H 5.100891 0.000000 18 O 4.344066 4.338131 0.000000 19 O 4.985560 4.980089 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422131 0.5795322 0.5564194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391733645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026047410E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123015 -0.000003634 -0.000151651 2 6 0.000123634 0.000003944 -0.000152828 3 6 0.000063979 -0.000005474 -0.000068186 4 6 -0.000003227 0.000003497 0.000006183 5 6 -0.000003375 -0.000003393 0.000006490 6 6 0.000063295 0.000005494 -0.000067425 7 6 0.000180149 0.000004958 -0.000219056 8 6 0.000182985 -0.000005115 -0.000222009 9 1 0.000005573 -0.000000584 -0.000006323 10 1 -0.000006555 -0.000000788 0.000004103 11 1 -0.000006562 0.000000797 0.000004129 12 1 0.000005477 0.000000580 -0.000006227 13 1 0.000020270 -0.000000043 -0.000021957 14 1 0.000020578 0.000000038 -0.000022228 15 16 -0.000340239 0.000017307 0.000589341 16 1 0.000015407 -0.000000363 -0.000019422 17 1 0.000015059 0.000000339 -0.000019046 18 8 0.000065009 -0.000007593 0.000068450 19 8 -0.000524473 -0.000009967 0.000297663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589341 RMS 0.000138725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010359433 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45835 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906678 -0.744100 -0.968864 2 6 0 0.907183 0.743917 -0.969544 3 6 0 1.948359 1.416325 -0.173196 4 6 0 2.868525 0.729077 0.530079 5 6 0 2.868348 -0.729232 0.530333 6 6 0 1.947885 -1.416490 -0.172540 7 6 0 0.006304 -1.470560 -1.652137 8 6 0 0.007785 1.470357 -1.654129 9 1 0 1.937611 2.506451 -0.183876 10 1 0 3.637167 1.228918 1.118005 11 1 0 3.636958 -1.229063 1.118307 12 1 0 1.936830 -2.506623 -0.182805 13 1 0 -0.779442 -1.040988 -2.257987 14 1 0 -0.777757 1.040715 -2.260182 15 16 0 -2.085053 0.003413 0.825035 16 1 0 -0.000070 2.550267 -1.664769 17 1 0 -0.002300 -2.550485 -1.661759 18 8 0 -3.153498 -0.003301 -0.089160 19 8 0 -1.881439 -0.002940 2.215069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526978 1.473211 0.000000 4 C 2.875052 2.468998 1.346703 0.000000 5 C 2.469000 2.875060 2.438185 1.458309 0.000000 6 C 1.473212 2.526982 2.832815 2.438178 1.346702 7 C 1.343607 2.486247 3.780602 4.218149 3.674784 8 C 2.486245 1.343610 2.441703 3.674792 4.218162 9 H 3.499301 2.187597 1.090231 2.129646 3.441803 10 H 3.962750 3.470720 2.134102 1.089178 2.184214 11 H 3.470720 3.962757 3.393733 2.184219 1.089176 12 H 2.187599 3.499306 3.922977 3.441804 2.129651 13 H 2.143125 2.773206 4.222042 4.920783 4.601988 14 H 2.773155 2.143096 3.453738 4.601962 4.920749 15 S 3.567534 3.566838 4.388758 5.015129 5.015954 16 H 3.487023 2.137603 2.703145 4.045111 4.878669 17 H 2.137610 3.487034 4.664384 4.878660 4.045103 18 O 4.219916 4.221675 5.296353 6.097918 6.096998 19 O 4.296550 4.298368 4.731329 5.092858 5.091789 6 7 8 9 10 6 C 0.000000 7 C 2.441694 0.000000 8 C 3.780606 2.940917 0.000000 9 H 3.922971 4.658578 2.638060 0.000000 10 H 3.393724 5.305095 4.573339 2.493085 0.000000 11 H 2.134100 4.573328 5.305107 4.305523 2.457981 12 H 1.090237 2.638048 4.658581 5.013074 4.305523 13 H 3.453753 1.081195 2.700226 4.926320 6.004684 14 H 4.221994 2.700180 1.081189 3.719227 5.562295 15 S 4.390429 3.561285 3.560639 4.844061 5.859308 16 H 4.664380 4.020852 1.079992 2.439174 4.766475 17 H 2.703136 1.080003 4.020862 5.614267 5.937735 18 O 5.294164 3.818389 3.822893 5.676902 7.006336 19 O 4.728903 4.546732 4.550875 5.161117 5.759865 11 12 13 14 15 11 H 0.000000 12 H 2.493088 0.000000 13 H 5.562313 3.719221 0.000000 14 H 6.004648 4.926265 2.081705 0.000000 15 S 5.860581 4.846810 3.507195 3.507646 0.000000 16 H 5.937745 5.614262 3.722424 1.799462 4.127074 17 H 4.766458 2.439150 1.799450 3.722387 4.128487 18 O 7.005053 5.673344 3.378867 3.383408 1.406191 19 O 5.758383 5.157268 4.722305 4.726013 1.404882 16 17 18 19 16 H 0.000000 17 H 5.100754 0.000000 18 O 4.352857 4.346409 0.000000 19 O 5.011143 5.005092 2.632034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357006 0.5775656 0.5536327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844991725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619207746E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115800 -0.000003455 -0.000141969 2 6 0.000116453 0.000003797 -0.000143221 3 6 0.000061253 -0.000005213 -0.000065257 4 6 -0.000001292 0.000003343 0.000003014 5 6 -0.000001453 -0.000003227 0.000003350 6 6 0.000060516 0.000005237 -0.000064442 7 6 0.000168642 0.000004665 -0.000203682 8 6 0.000171661 -0.000004828 -0.000206805 9 1 0.000005331 -0.000000558 -0.000006036 10 1 -0.000005982 -0.000000748 0.000003487 11 1 -0.000005990 0.000000759 0.000003515 12 1 0.000005227 0.000000554 -0.000005933 13 1 0.000018981 -0.000000065 -0.000020346 14 1 0.000019310 0.000000061 -0.000020633 15 16 -0.000323616 0.000018233 0.000560975 16 1 0.000014452 -0.000000344 -0.000018089 17 1 0.000014082 0.000000319 -0.000017692 18 8 0.000071648 -0.000007978 0.000063573 19 8 -0.000505022 -0.000010550 0.000276192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560975 RMS 0.000131728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011294320 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70265 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911960 -0.744084 -0.975282 2 6 0 0.912508 0.743905 -0.976015 3 6 0 1.951071 1.416317 -0.176257 4 6 0 2.868721 0.729078 0.530309 5 6 0 2.868533 -0.729230 0.530577 6 6 0 1.950563 -1.416479 -0.175560 7 6 0 0.013806 -1.470508 -1.661489 8 6 0 0.015420 1.470309 -1.663642 9 1 0 1.940522 2.506440 -0.187198 10 1 0 3.635363 1.228913 1.120834 11 1 0 3.635144 -1.229055 1.121148 12 1 0 1.939685 -2.506610 -0.186063 13 1 0 -0.770233 -1.040763 -2.269424 14 1 0 -0.768391 1.040491 -2.271806 15 16 0 -2.090316 0.003749 0.834318 16 1 0 0.007641 2.550202 -1.674536 17 1 0 0.005212 -2.550418 -1.671287 18 8 0 -3.151805 -0.003595 -0.087978 19 8 0 -1.898519 -0.003329 2.226086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875052 2.469008 1.346705 0.000000 5 C 2.469009 2.875061 2.438180 1.458308 0.000000 6 C 1.473216 2.526964 2.832796 2.438172 1.346703 7 C 1.343597 2.486195 3.780565 4.218139 3.674794 8 C 2.486194 1.343600 2.441716 3.674802 4.218153 9 H 3.499275 2.187595 1.090229 2.129644 3.441797 10 H 3.962745 3.470727 2.134105 1.089172 2.184206 11 H 3.470727 3.962753 3.393723 2.184212 1.089171 12 H 2.187598 3.499281 3.922956 3.441798 2.129650 13 H 2.143034 2.773007 4.221858 4.920653 4.601920 14 H 2.772952 2.143003 3.453701 4.601892 4.920617 15 S 3.584351 3.583587 4.398798 5.021013 5.021922 16 H 3.486986 2.137622 2.703231 4.045197 4.878719 17 H 2.137629 3.486998 4.664383 4.878709 4.045187 18 O 4.224905 4.226820 5.297480 6.096378 6.095377 19 O 4.323919 4.325932 4.754576 5.112598 5.111406 6 7 8 9 10 6 C 0.000000 7 C 2.441706 0.000000 8 C 3.780570 2.940818 0.000000 9 H 3.922949 4.658528 2.638081 0.000000 10 H 3.393714 5.305080 4.573354 2.493092 0.000000 11 H 2.134103 4.573342 5.305094 4.305513 2.457969 12 H 1.090236 2.638068 4.658532 5.013050 4.305512 13 H 3.453716 1.081195 2.699945 4.926105 6.004545 14 H 4.221807 2.699895 1.081188 3.719249 5.562244 15 S 4.400637 3.581873 3.581163 4.853310 5.862297 16 H 4.664379 4.020736 1.079976 2.439287 4.766578 17 H 2.703222 1.079989 4.020747 5.614246 5.937785 18 O 5.295099 3.827384 3.832287 5.678197 7.003282 19 O 4.751876 4.574149 4.578729 5.182772 5.776146 11 12 13 14 15 11 H 0.000000 12 H 2.493096 0.000000 13 H 5.562264 3.719241 0.000000 14 H 6.004507 4.926046 2.081256 0.000000 15 S 5.863700 4.856335 3.530841 3.531335 0.000000 16 H 5.937796 5.614241 3.722097 1.799496 4.144900 17 H 4.766561 2.439262 1.799483 3.722057 4.146452 18 O 7.001887 5.674327 3.392095 3.397040 1.406216 19 O 5.774489 5.178484 4.749622 4.753712 1.404939 16 17 18 19 16 H 0.000000 17 H 5.100622 0.000000 18 O 4.361323 4.354301 0.000000 19 O 5.036747 5.030047 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293957 0.5755789 0.5508654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0330457619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180020685E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108621 -0.000003258 -0.000132372 2 6 0.000109315 0.000003635 -0.000133713 3 6 0.000058547 -0.000004932 -0.000062326 4 6 0.000000694 0.000003168 -0.000000026 5 6 0.000000519 -0.000003040 0.000000342 6 6 0.000057752 0.000004962 -0.000061449 7 6 0.000157165 0.000004352 -0.000188520 8 6 0.000160380 -0.000004524 -0.000191823 9 1 0.000005091 -0.000000531 -0.000005750 10 1 -0.000005398 -0.000000705 0.000002895 11 1 -0.000005406 0.000000717 0.000002925 12 1 0.000004979 0.000000527 -0.000005641 13 1 0.000017686 -0.000000081 -0.000018770 14 1 0.000018035 0.000000076 -0.000019070 15 16 -0.000307337 0.000019209 0.000532770 16 1 0.000013502 -0.000000324 -0.000016776 17 1 0.000013105 0.000000298 -0.000016354 18 8 0.000078221 -0.000008381 0.000059020 19 8 -0.000485470 -0.000011170 0.000254637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532770 RMS 0.000124809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012393878 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94695 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917203 -0.744068 -0.981616 2 6 0 0.917800 0.743894 -0.982407 3 6 0 1.953820 1.416310 -0.179353 4 6 0 2.869017 0.729079 0.530397 5 6 0 2.868815 -0.729228 0.530681 6 6 0 1.953271 -1.416468 -0.178610 7 6 0 0.021201 -1.470458 -1.670647 8 6 0 0.022966 1.470263 -1.672982 9 1 0 1.943469 2.506430 -0.190551 10 1 0 3.633715 1.228908 1.123432 11 1 0 3.633483 -1.229048 1.123760 12 1 0 1.942568 -2.506596 -0.189343 13 1 0 -0.761179 -1.040546 -2.280600 14 1 0 -0.759160 1.040276 -2.283192 15 16 0 -2.095570 0.004125 0.843626 16 1 0 0.015262 2.550140 -1.684124 17 1 0 0.012609 -2.550353 -1.680605 18 8 0 -3.149825 -0.003922 -0.086963 19 8 0 -1.915895 -0.003767 2.237063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526941 1.473219 0.000000 4 C 2.875052 2.469016 1.346706 0.000000 5 C 2.469018 2.875062 2.438175 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438166 1.346705 7 C 1.343587 2.486146 3.780529 4.218129 3.674803 8 C 2.486144 1.343590 2.441728 3.674812 4.218145 9 H 3.499249 2.187593 1.090227 2.129643 3.441790 10 H 3.962739 3.470733 2.134108 1.089166 2.184198 11 H 3.470733 3.962748 3.393713 2.184204 1.089165 12 H 2.187596 3.499255 3.922935 3.441791 2.129649 13 H 2.142948 2.772815 4.221682 4.920528 4.601856 14 H 2.772756 2.142914 3.453665 4.601825 4.920491 15 S 3.601126 3.600286 4.408890 5.027007 5.028008 16 H 3.486950 2.137640 2.703315 4.045279 4.878768 17 H 2.137648 3.486963 4.664383 4.878757 4.045268 18 O 4.229532 4.231622 5.298376 6.094660 6.093569 19 O 4.351366 4.353598 4.778114 5.132753 5.131422 6 7 8 9 10 6 C 0.000000 7 C 2.441718 0.000000 8 C 3.780535 2.940722 0.000000 9 H 3.922928 4.658480 2.638101 0.000000 10 H 3.393703 5.305065 4.573368 2.493099 0.000000 11 H 2.134105 4.573355 5.305081 4.305502 2.457956 12 H 1.090234 2.638086 4.658484 5.013026 4.305502 13 H 3.453682 1.081195 2.699675 4.925897 6.004411 14 H 4.221627 2.699621 1.081188 3.719269 5.562196 15 S 4.410915 3.602316 3.601537 4.862601 5.865415 16 H 4.664378 4.020624 1.079962 2.439396 4.766678 17 H 2.703304 1.079975 4.020636 5.614225 5.937832 18 O 5.295779 3.835907 3.841260 5.679282 7.000096 19 O 4.775107 4.601491 4.606560 5.204718 5.792912 11 12 13 14 15 11 H 0.000000 12 H 2.493103 0.000000 13 H 5.562216 3.719261 0.000000 14 H 6.004371 4.925834 2.080825 0.000000 15 S 5.866962 4.865933 3.554254 3.554799 0.000000 16 H 5.937844 5.614219 3.721784 1.799529 4.162610 17 H 4.766659 2.439369 1.799516 3.721740 4.164315 18 O 6.998575 5.675062 3.404741 3.410139 1.406241 19 O 5.791058 5.199936 4.776773 4.781294 1.404996 16 17 18 19 16 H 0.000000 17 H 5.100494 0.000000 18 O 4.369432 4.361765 0.000000 19 O 5.062362 5.054933 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233056 0.5735718 0.5481187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7849768531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708894648E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.43D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101490 -0.000003043 -0.000122899 2 6 0.000102224 0.000003461 -0.000124335 3 6 0.000055897 -0.000004631 -0.000059399 4 6 0.000002715 0.000002998 -0.000002926 5 6 0.000002528 -0.000002855 -0.000002527 6 6 0.000055037 0.000004666 -0.000058457 7 6 0.000145765 0.000004038 -0.000173618 8 6 0.000149195 -0.000004218 -0.000177118 9 1 0.000004855 -0.000000499 -0.000005464 10 1 -0.000004802 -0.000000660 0.000002329 11 1 -0.000004812 0.000000673 0.000002363 12 1 0.000004734 0.000000494 -0.000005346 13 1 0.000016385 -0.000000097 -0.000017220 14 1 0.000016759 0.000000095 -0.000017538 15 16 -0.000291489 0.000020236 0.000504770 16 1 0.000012565 -0.000000304 -0.000015494 17 1 0.000012142 0.000000275 -0.000015047 18 8 0.000084684 -0.000008801 0.000054854 19 8 -0.000465873 -0.000011830 0.000233072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504770 RMS 0.000117994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013683649 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19124 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922401 -0.744052 -0.987855 2 6 0 0.923053 0.743884 -0.988712 3 6 0 1.956609 1.416303 -0.182486 4 6 0 2.869427 0.729080 0.530332 5 6 0 2.869210 -0.729225 0.530634 6 6 0 1.956015 -1.416456 -0.181691 7 6 0 0.028473 -1.470409 -1.679592 8 6 0 0.030409 1.470221 -1.682133 9 1 0 1.946455 2.506420 -0.193936 10 1 0 3.632243 1.228903 1.125780 11 1 0 3.631996 -1.229040 1.126124 12 1 0 1.945481 -2.506582 -0.192645 13 1 0 -0.752303 -1.040338 -2.291486 14 1 0 -0.750084 1.040069 -2.294316 15 16 0 -2.100814 0.004547 0.852955 16 1 0 0.022784 2.550081 -1.693517 17 1 0 0.019876 -2.550289 -1.689693 18 8 0 -3.147535 -0.004289 -0.086131 19 8 0 -1.933585 -0.004261 2.247992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526923 1.473223 0.000000 4 C 2.875051 2.469025 1.346707 0.000000 5 C 2.469027 2.875063 2.438169 1.458305 0.000000 6 C 1.473224 2.526927 2.832759 2.438159 1.346706 7 C 1.343578 2.486097 3.780495 4.218120 3.674811 8 C 2.486096 1.343581 2.441740 3.674821 4.218138 9 H 3.499222 2.187591 1.090224 2.129642 3.441783 10 H 3.962733 3.470739 2.134110 1.089160 2.184190 11 H 3.470739 3.962743 3.393703 2.184196 1.089159 12 H 2.187594 3.499230 3.922914 3.441784 2.129649 13 H 2.142865 2.772631 4.221512 4.920409 4.601794 14 H 2.772568 2.142829 3.453631 4.601762 4.920369 15 S 3.617846 3.616923 4.419036 5.033123 5.034228 16 H 3.486915 2.137658 2.703395 4.045358 4.878814 17 H 2.137667 3.486930 4.664382 4.878802 4.045346 18 O 4.233761 4.236048 5.299024 6.092756 6.091564 19 O 4.378887 4.381365 4.801962 5.153355 5.151867 6 7 8 9 10 6 C 0.000000 7 C 2.441729 0.000000 8 C 3.780501 2.940631 0.000000 9 H 3.922906 4.658432 2.638119 0.000000 10 H 3.393691 5.305050 4.573381 2.493106 0.000000 11 H 2.134108 4.573367 5.305068 4.305492 2.457943 12 H 1.090232 2.638103 4.658437 5.013002 4.305492 13 H 3.453649 1.081197 2.699417 4.925698 6.004282 14 H 4.221454 2.699359 1.081188 3.719288 5.562149 15 S 4.421268 3.622590 3.621737 4.871934 5.868682 16 H 4.664377 4.020518 1.079947 2.439500 4.766774 17 H 2.703383 1.079962 4.020531 5.614205 5.937876 18 O 5.296185 3.843911 3.849769 5.680142 6.996776 19 O 4.798608 4.628734 4.634355 5.226973 5.810206 11 12 13 14 15 11 H 0.000000 12 H 2.493110 0.000000 13 H 5.562171 3.719280 0.000000 14 H 6.004240 4.925630 2.080410 0.000000 15 S 5.870390 4.875608 3.577398 3.578001 0.000000 16 H 5.937890 5.614198 3.721483 1.799561 4.180183 17 H 4.766753 2.439470 1.799547 3.721436 4.182054 18 O 6.995114 5.675529 3.416741 3.422650 1.406266 19 O 5.808129 5.221635 4.803721 4.808727 1.405052 16 17 18 19 16 H 0.000000 17 H 5.100372 0.000000 18 O 4.377147 4.368755 0.000000 19 O 5.087979 5.079727 2.630932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174386 0.5715443 0.5453935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5404753479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000372 0.000000 -0.000458 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206361025E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.10D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.42D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.57D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094465 -0.000002817 -0.000113578 2 6 0.000095242 0.000003264 -0.000115117 3 6 0.000053291 -0.000004307 -0.000056494 4 6 0.000004786 0.000002810 -0.000005680 5 6 0.000004581 -0.000002648 -0.000005250 6 6 0.000052355 0.000004353 -0.000055482 7 6 0.000134475 0.000003710 -0.000159019 8 6 0.000138144 -0.000003892 -0.000162732 9 1 0.000004626 -0.000000463 -0.000005181 10 1 -0.000004198 -0.000000611 0.000001793 11 1 -0.000004208 0.000000626 0.000001832 12 1 0.000004494 0.000000463 -0.000005055 13 1 0.000015087 -0.000000110 -0.000015711 14 1 0.000015483 0.000000102 -0.000016051 15 16 -0.000276162 0.000021322 0.000477081 16 1 0.000011641 -0.000000279 -0.000014240 17 1 0.000011188 0.000000256 -0.000013766 18 8 0.000091012 -0.000009242 0.000051145 19 8 -0.000446301 -0.000012535 0.000211505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477081 RMS 0.000111315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015205701 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43554 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927544 -0.744035 -0.993987 2 6 0 0.928260 0.743874 -0.994920 3 6 0 1.959445 1.416296 -0.185659 4 6 0 2.869965 0.729082 0.530101 5 6 0 2.869731 -0.729221 0.530423 6 6 0 1.958798 -1.416443 -0.184802 7 6 0 0.035605 -1.470361 -1.688301 8 6 0 0.037735 1.470181 -1.691075 9 1 0 1.949487 2.506410 -0.197357 10 1 0 3.630971 1.228899 1.127855 11 1 0 3.630707 -1.229031 1.128218 12 1 0 1.948427 -2.506567 -0.195969 13 1 0 -0.743634 -1.040137 -2.302047 14 1 0 -0.741188 1.039872 -2.305146 15 16 0 -2.106048 0.005023 0.862303 16 1 0 0.030192 2.550025 -1.702697 17 1 0 0.026995 -2.550228 -1.698527 18 8 0 -3.144910 -0.004700 -0.085498 19 8 0 -1.951610 -0.004821 2.258863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526904 1.473227 0.000000 4 C 2.875051 2.469034 1.346709 0.000000 5 C 2.469036 2.875064 2.438164 1.458303 0.000000 6 C 1.473227 2.526909 2.832740 2.438153 1.346707 7 C 1.343569 2.486051 3.780461 4.218110 3.674819 8 C 2.486049 1.343573 2.441751 3.674830 4.218131 9 H 3.499196 2.187588 1.090222 2.129641 3.441776 10 H 3.962726 3.470745 2.134113 1.089154 2.184181 11 H 3.470744 3.962738 3.393693 2.184188 1.089152 12 H 2.187591 3.499205 3.922893 3.441778 2.129649 13 H 2.142786 2.772455 4.221350 4.920294 4.601735 14 H 2.772387 2.142747 3.453598 4.601700 4.920252 15 S 3.634499 3.633484 4.429238 5.039378 5.040599 16 H 3.486881 2.137675 2.703472 4.045434 4.878859 17 H 2.137686 3.486897 4.664381 4.878846 4.045421 18 O 4.237553 4.240062 5.299406 6.090659 6.089351 19 O 4.406473 4.409229 4.826138 5.174439 5.172774 6 7 8 9 10 6 C 0.000000 7 C 2.441738 0.000000 8 C 3.780468 2.940544 0.000000 9 H 3.922884 4.658387 2.638135 0.000000 10 H 3.393680 5.305035 4.573393 2.493113 0.000000 11 H 2.134110 4.573377 5.305055 4.305481 2.457930 12 H 1.090231 2.638118 4.658391 5.012977 4.305481 13 H 3.453617 1.081199 2.699170 4.925506 6.004159 14 H 4.221287 2.699107 1.081189 3.719306 5.562104 15 S 4.431701 3.642666 3.641735 4.881309 5.872119 16 H 4.664375 4.020416 1.079933 2.439599 4.766866 17 H 2.703460 1.079949 4.020430 5.614185 5.937918 18 O 5.296293 3.851340 3.857769 5.680762 6.993322 19 O 4.822393 4.655850 4.662095 5.249557 5.828075 11 12 13 14 15 11 H 0.000000 12 H 2.493118 0.000000 13 H 5.562127 3.719298 0.000000 14 H 6.004113 4.925433 2.080013 0.000000 15 S 5.874007 4.885365 3.600228 3.600902 0.000000 16 H 5.937934 5.614177 3.721195 1.799593 4.197593 17 H 4.766843 2.439567 1.799578 3.721144 4.199646 18 O 6.991501 5.675705 3.428024 3.434509 1.406291 19 O 5.825746 5.243589 4.830423 4.835978 1.405108 16 17 18 19 16 H 0.000000 17 H 5.100256 0.000000 18 O 4.384430 4.375220 0.000000 19 O 5.113584 5.104401 2.630588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118047 0.5694960 0.5426911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2997526326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132673074893E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.13D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.41D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087568 -0.000002561 -0.000104438 2 6 0.000088395 0.000003063 -0.000106087 3 6 0.000050746 -0.000003962 -0.000053638 4 6 0.000006891 0.000002600 -0.000008280 5 6 0.000006670 -0.000002421 -0.000007807 6 6 0.000049736 0.000004015 -0.000052546 7 6 0.000123345 0.000003368 -0.000144763 8 6 0.000127269 -0.000003560 -0.000148719 9 1 0.000004401 -0.000000430 -0.000004902 10 1 -0.000003586 -0.000000559 0.000001292 11 1 -0.000003598 0.000000576 0.000001332 12 1 0.000004259 0.000000427 -0.000004766 13 1 0.000013792 -0.000000113 -0.000014248 14 1 0.000014217 0.000000110 -0.000014606 15 16 -0.000261446 0.000022474 0.000449785 16 1 0.000010734 -0.000000259 -0.000013021 17 1 0.000010249 0.000000230 -0.000012514 18 8 0.000097173 -0.000009708 0.000047961 19 8 -0.000426814 -0.000013289 0.000189965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449785 RMS 0.000104800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017007370 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67983 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932626 -0.744017 -0.999999 2 6 0 0.933415 0.743866 -1.001018 3 6 0 1.962333 1.416291 -0.188873 4 6 0 2.870651 0.729084 0.529690 5 6 0 2.870397 -0.729218 0.530036 6 6 0 1.961626 -1.416430 -0.187946 7 6 0 0.042577 -1.470316 -1.696746 8 6 0 0.044929 1.470145 -1.699786 9 1 0 1.952568 2.506401 -0.200814 10 1 0 3.629928 1.228894 1.129632 11 1 0 3.629644 -1.229022 1.130017 12 1 0 1.951411 -2.506552 -0.199315 13 1 0 -0.735201 -1.039944 -2.312245 14 1 0 -0.732496 1.039684 -2.315651 15 16 0 -2.111271 0.005560 0.871666 16 1 0 0.037472 2.549973 -1.711646 17 1 0 0.033943 -2.550169 -1.707079 18 8 0 -3.141925 -0.005163 -0.085080 19 8 0 -1.969989 -0.005458 2.269664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526885 1.473230 0.000000 4 C 2.875050 2.469042 1.346710 0.000000 5 C 2.469044 2.875065 2.438158 1.458301 0.000000 6 C 1.473231 2.526891 2.832721 2.438146 1.346708 7 C 1.343561 2.486006 3.780429 4.218101 3.674826 8 C 2.486005 1.343564 2.441761 3.674839 4.218124 9 H 3.499170 2.187585 1.090219 2.129640 3.441769 10 H 3.962719 3.470750 2.134115 1.089148 2.184171 11 H 3.470749 3.962732 3.393682 2.184180 1.089146 12 H 2.187589 3.499179 3.922871 3.441771 2.129649 13 H 2.142711 2.772286 4.221195 4.920185 4.601679 14 H 2.772212 2.142668 3.453566 4.601642 4.920140 15 S 3.651069 3.649952 4.439499 5.045789 5.047140 16 H 3.486848 2.137693 2.703546 4.045507 4.878903 17 H 2.137704 3.486866 4.664379 4.878887 4.045493 18 O 4.240867 4.243628 5.299505 6.088360 6.086923 19 O 4.434111 4.437184 4.850662 5.196043 5.194176 6 7 8 9 10 6 C 0.000000 7 C 2.441747 0.000000 8 C 3.780436 2.940463 0.000000 9 H 3.922862 4.658342 2.638149 0.000000 10 H 3.393668 5.305020 4.573404 2.493120 0.000000 11 H 2.134112 4.573386 5.305042 4.305471 2.457916 12 H 1.090229 2.638130 4.658347 5.012953 4.305470 13 H 3.453587 1.081202 2.698935 4.925323 6.004040 14 H 4.221127 2.698866 1.081192 3.719323 5.562061 15 S 4.442220 3.662514 3.661499 4.890727 5.875752 16 H 4.664373 4.020320 1.079919 2.439694 4.766954 17 H 2.703533 1.079937 4.020335 5.614165 5.937959 18 O 5.296082 3.858133 3.865210 5.681127 6.989736 19 O 4.846471 4.682803 4.689758 5.272490 5.846569 11 12 13 14 15 11 H 0.000000 12 H 2.493125 0.000000 13 H 5.562085 3.719314 0.000000 14 H 6.003992 4.925243 2.079632 0.000000 15 S 5.877843 4.895211 3.622697 3.623455 0.000000 16 H 5.937976 5.614156 3.720920 1.799624 4.214811 17 H 4.766928 2.439659 1.799608 3.720864 4.217063 18 O 6.987735 5.675567 3.438510 3.445650 1.406316 19 O 5.843954 5.265806 4.856826 4.863006 1.405162 16 17 18 19 16 H 0.000000 17 H 5.100145 0.000000 18 O 4.391241 4.381104 0.000000 19 O 5.139159 5.128917 2.630257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064153 0.5674267 0.5400129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0630501785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000368 0.000001 -0.000446 Rot= 1.000000 0.000002 0.000041 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109813265E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.83D-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 0.000080821 -0.000002281 -0.000095510 2 6 0.000081710 0.000002853 -0.000097281 3 6 0.000048281 -0.000003599 -0.000050829 4 6 0.000009021 0.000002382 -0.000010721 5 6 0.000008785 -0.000002185 -0.000010201 6 6 0.000047191 0.000003657 -0.000049649 7 6 0.000112420 0.000003014 -0.000130899 8 6 0.000116619 -0.000003221 -0.000135120 9 1 0.000004186 -0.000000396 -0.000004630 10 1 -0.000002966 -0.000000503 0.000000825 11 1 -0.000002985 0.000000522 0.000000867 12 1 0.000004032 0.000000387 -0.000004482 13 1 0.000012505 -0.000000110 -0.000012834 14 1 0.000012967 0.000000115 -0.000013212 15 16 -0.000247425 0.000023708 0.000422961 16 1 0.000009847 -0.000000240 -0.000011840 17 1 0.000009328 0.000000201 -0.000011296 18 8 0.000103137 -0.000010199 0.000045369 19 8 -0.000407475 -0.000014108 0.000168482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422961 RMS 0.000098479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019147090 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92412 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937638 -0.743998 -1.005874 2 6 0 0.938510 0.743858 -1.006992 3 6 0 1.965280 1.416286 -0.192130 4 6 0 2.871505 0.729086 0.529082 5 6 0 2.871226 -0.729213 0.529456 6 6 0 1.964503 -1.416416 -0.191122 7 6 0 0.049365 -1.470271 -1.704896 8 6 0 0.051971 1.470112 -1.708241 9 1 0 1.955708 2.506392 -0.204311 10 1 0 3.629145 1.228890 1.131083 11 1 0 3.628836 -1.229013 1.131495 12 1 0 1.954437 -2.506535 -0.202683 13 1 0 -0.727040 -1.039758 -2.322035 14 1 0 -0.724038 1.039505 -2.325792 15 16 0 -2.116483 0.006170 0.881038 16 1 0 0.044606 2.549925 -1.720338 17 1 0 0.040697 -2.550111 -1.715317 18 8 0 -3.138553 -0.005687 -0.084894 19 8 0 -1.988743 -0.006184 2.280381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526867 1.473234 0.000000 4 C 2.875049 2.469051 1.346712 0.000000 5 C 2.469053 2.875066 2.438153 1.458299 0.000000 6 C 1.473234 2.526873 2.832701 2.438139 1.346710 7 C 1.343553 2.485964 3.780397 4.218092 3.674833 8 C 2.485962 1.343557 2.441770 3.674847 4.218118 9 H 3.499144 2.187582 1.090216 2.129640 3.441762 10 H 3.962712 3.470755 2.134117 1.089141 2.184162 11 H 3.470754 3.962727 3.393671 2.184171 1.089139 12 H 2.187586 3.499154 3.922850 3.441764 2.129649 13 H 2.142640 2.772125 4.221046 4.920081 4.601626 14 H 2.772045 2.142593 3.453536 4.601586 4.920033 15 S 3.667539 3.666309 4.449821 5.052376 5.053873 16 H 3.486817 2.137710 2.703617 4.045578 4.878944 17 H 2.137722 3.486836 4.664378 4.878927 4.045562 18 O 4.243659 4.246708 5.299304 6.085857 6.084272 19 O 4.461788 4.465221 4.875554 5.218207 5.216110 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780406 2.940386 0.000000 9 H 3.922840 4.658299 2.638161 0.000000 10 H 3.393656 5.305005 4.573414 2.493127 0.000000 11 H 2.134113 4.573394 5.305030 4.305460 2.457903 12 H 1.090227 2.638141 4.658305 5.012928 4.305459 13 H 3.453558 1.081206 2.698712 4.925147 6.003927 14 H 4.220973 2.698637 1.081195 3.719338 5.562019 15 S 4.452833 3.682096 3.680990 4.900187 5.879609 16 H 4.664372 4.020228 1.079906 2.439784 4.767038 17 H 2.703602 1.079925 4.020245 5.614146 5.937996 18 O 5.295528 3.864225 3.872039 5.681223 6.986023 19 O 4.870855 4.709551 4.717316 5.295793 5.865745 11 12 13 14 15 11 H 0.000000 12 H 2.493132 0.000000 13 H 5.562045 3.719329 0.000000 14 H 6.003875 4.925060 2.079268 0.000000 15 S 5.881930 4.905153 3.644748 3.645606 0.000000 16 H 5.938015 5.614136 3.720658 1.799654 4.231802 17 H 4.767010 2.439746 1.799638 3.720597 4.234272 18 O 6.983816 5.675092 3.448115 3.456000 1.406340 19 O 5.862802 5.288292 4.882868 4.889762 1.405216 16 17 18 19 16 H 0.000000 17 H 5.100040 0.000000 18 O 4.397537 4.386343 0.000000 19 O 5.164683 5.153231 2.629941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012842 0.5653360 0.5373605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8306458213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000002 0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517471124E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.18D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074262 -0.000001995 -0.000086822 2 6 0.000075218 0.000002608 -0.000088733 3 6 0.000045907 -0.000003209 -0.000048077 4 6 0.000011182 0.000002150 -0.000012999 5 6 0.000010919 -0.000001930 -0.000012434 6 6 0.000044724 0.000003281 -0.000046804 7 6 0.000101727 0.000002659 -0.000117457 8 6 0.000106237 -0.000002866 -0.000121976 9 1 0.000003980 -0.000000354 -0.000004362 10 1 -0.000002347 -0.000000444 0.000000390 11 1 -0.000002365 0.000000466 0.000000437 12 1 0.000003813 0.000000349 -0.000004204 13 1 0.000011238 -0.000000107 -0.000011468 14 1 0.000011729 0.000000110 -0.000011874 15 16 -0.000234194 0.000025031 0.000396700 16 1 0.000008988 -0.000000214 -0.000010699 17 1 0.000008428 0.000000178 -0.000010117 18 8 0.000108891 -0.000010718 0.000043424 19 8 -0.000388338 -0.000014996 0.000147076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396700 RMS 0.000092383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021692697 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16841 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942568 -0.743978 -1.011594 2 6 0 0.943536 0.743852 -1.012827 3 6 0 1.968295 1.416282 -0.195432 4 6 0 2.872548 0.729089 0.528259 5 6 0 2.872241 -0.729208 0.528667 6 6 0 1.967436 -1.416400 -0.194329 7 6 0 0.055942 -1.470228 -1.712714 8 6 0 0.058843 1.470083 -1.716411 9 1 0 1.958914 2.506384 -0.207849 10 1 0 3.628657 1.228886 1.132176 11 1 0 3.628319 -1.229003 1.132620 12 1 0 1.957510 -2.506518 -0.206072 13 1 0 -0.719192 -1.039579 -2.331363 14 1 0 -0.715847 1.039335 -2.335526 15 16 0 -2.121684 0.006864 0.890410 16 1 0 0.051576 2.549880 -1.728748 17 1 0 0.047228 -2.550056 -1.723202 18 8 0 -3.134768 -0.006280 -0.084960 19 8 0 -2.007893 -0.007017 2.290995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526848 1.473237 0.000000 4 C 2.875048 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438147 1.458296 0.000000 6 C 1.473237 2.526856 2.832682 2.438132 1.346711 7 C 1.343545 2.485923 3.780367 4.218083 3.674839 8 C 2.485922 1.343550 2.441778 3.674855 4.218112 9 H 3.499117 2.187579 1.090214 2.129639 3.441755 10 H 3.962704 3.470760 2.134119 1.089134 2.184152 11 H 3.470759 3.962721 3.393660 2.184162 1.089132 12 H 2.187583 3.499129 3.922829 3.441757 2.129649 13 H 2.142572 2.771972 4.220905 4.919982 4.601575 14 H 2.771884 2.142521 3.453507 4.601532 4.919931 15 S 3.683887 3.682531 4.460206 5.059161 5.060824 16 H 3.486787 2.137726 2.703686 4.045645 4.878985 17 H 2.137740 3.486808 4.664377 4.878965 4.045628 18 O 4.245883 4.249259 5.298787 6.083145 6.081392 19 O 4.489479 4.493326 4.900833 5.240972 5.238613 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780377 2.940315 0.000000 9 H 3.922817 4.658258 2.638171 0.000000 10 H 3.393643 5.304989 4.573423 2.493133 0.000000 11 H 2.134115 4.573401 5.305017 4.305449 2.457889 12 H 1.090226 2.638149 4.658264 5.012903 4.305448 13 H 3.453531 1.081212 2.698501 4.924978 6.003818 14 H 4.220825 2.698418 1.081199 3.719353 5.561978 15 S 4.463546 3.701366 3.700166 4.909689 5.883724 16 H 4.664369 4.020143 1.079892 2.439869 4.767119 17 H 2.703669 1.079914 4.020162 5.614127 5.938032 18 O 5.294610 3.869543 3.878200 5.681037 6.982190 19 O 4.895552 4.736041 4.744737 5.319489 5.885661 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 5.562006 3.719343 0.000000 14 H 6.003763 4.924884 2.078921 0.000000 15 S 5.886303 4.915199 3.666313 3.667293 0.000000 16 H 5.938053 5.614115 3.720409 1.799684 4.248526 17 H 4.767087 2.439828 1.799667 3.720343 4.251233 18 O 6.979750 5.674254 3.456739 3.465478 1.406364 19 O 5.882343 5.311051 4.908475 4.916190 1.405268 16 17 18 19 16 H 0.000000 17 H 5.099941 0.000000 18 O 4.403270 4.390869 0.000000 19 O 5.190131 5.177291 2.629640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964272 0.5632236 0.5347357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6028628501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_chel_IRC.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133897057187E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.20D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067922 -0.000001688 -0.000078404 2 6 0.000068942 0.000002348 -0.000080456 3 6 0.000043640 -0.000002799 -0.000045405 4 6 0.000013360 0.000001906 -0.000015114 5 6 0.000013069 -0.000001661 -0.000014502 6 6 0.000042346 0.000002887 -0.000044025 7 6 0.000091304 0.000002297 -0.000104468 8 6 0.000096163 -0.000002504 -0.000109319 9 1 0.000003784 -0.000000311 -0.000004103 10 1 -0.000001725 -0.000000383 -0.000000011 11 1 -0.000001746 0.000000407 0.000000044 12 1 0.000003602 0.000000310 -0.000003932 13 1 0.000009988 -0.000000100 -0.000010152 14 1 0.000010514 0.000000099 -0.000010595 15 16 -0.000221828 0.000026467 0.000371057 16 1 0.000008156 -0.000000187 -0.000009602 17 1 0.000007554 0.000000156 -0.000008979 18 8 0.000114416 -0.000011275 0.000042193 19 8 -0.000369462 -0.000015969 0.000125773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371057 RMS 0.000086543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024722818 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41269 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41269 2 -0.01735 -14.16841 3 -0.01731 -13.92412 4 -0.01727 -13.67983 5 -0.01722 -13.43554 6 -0.01717 -13.19124 7 -0.01712 -12.94695 8 -0.01706 -12.70265 9 -0.01700 -12.45835 10 -0.01694 -12.21405 11 -0.01688 -11.96975 12 -0.01681 -11.72545 13 -0.01673 -11.48115 14 -0.01666 -11.23685 15 -0.01658 -10.99255 16 -0.01650 -10.74825 17 -0.01641 -10.50395 18 -0.01632 -10.25965 19 -0.01623 -10.01534 20 -0.01614 -9.77104 21 -0.01604 -9.52674 22 -0.01593 -9.28244 23 -0.01583 -9.03814 24 -0.01572 -8.79384 25 -0.01560 -8.54954 26 -0.01549 -8.30523 27 -0.01536 -8.06093 28 -0.01523 -7.81663 29 -0.01510 -7.57234 30 -0.01495 -7.32804 31 -0.01480 -7.08374 32 -0.01464 -6.83944 33 -0.01447 -6.59514 34 -0.01429 -6.35084 35 -0.01409 -6.10654 36 -0.01388 -5.86224 37 -0.01366 -5.61794 38 -0.01341 -5.37364 39 -0.01315 -5.12935 40 -0.01286 -4.88506 41 -0.01255 -4.64078 42 -0.01221 -4.39651 43 -0.01184 -4.15225 44 -0.01143 -3.90799 45 -0.01098 -3.66375 46 -0.01049 -3.41951 47 -0.00995 -3.17527 48 -0.00935 -2.93103 49 -0.00869 -2.68680 50 -0.00797 -2.44255 51 -0.00718 -2.19831 52 -0.00634 -1.95405 53 -0.00543 -1.70979 54 -0.00448 -1.46552 55 -0.00351 -1.22125 56 -0.00254 -0.97698 57 -0.00162 -0.73272 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00137 0.48847 63 -0.00339 0.73273 64 -0.00647 0.97700 65 -0.01051 1.22128 66 -0.01535 1.46555 67 -0.02076 1.70982 68 -0.02654 1.95409 69 -0.03251 2.19835 70 -0.03853 2.44262 71 -0.04447 2.68689 72 -0.05023 2.93116 73 -0.05571 3.17543 74 -0.06082 3.41968 75 -0.06548 3.66392 76 -0.06964 3.90812 77 -0.07325 4.15225 78 -0.07630 4.39627 79 -0.07884 4.64014 80 -0.08093 4.88391 81 -0.08267 5.12774 82 -0.08415 5.37171 83 -0.08540 5.61576 84 -0.08648 5.85979 85 -0.08741 6.10377 86 -0.08822 6.34772 87 -0.08895 6.59169 88 -0.08963 6.83573 89 -0.09026 7.07987 90 -0.09087 7.32407 91 -0.09145 7.56832 92 -0.09202 7.81259 93 -0.09257 8.05688 94 -0.09310 8.30117 95 -0.09362 8.54547 96 -0.09413 8.78977 97 -0.09462 9.03407 98 -0.09510 9.27836 99 -0.09556 9.52266 100 -0.09601 9.76696 101 -0.09645 10.01126 102 -0.09688 10.25557 103 -0.09729 10.49987 104 -0.09769 10.74417 105 -0.09807 10.98847 106 -0.09845 11.23277 107 -0.09881 11.47707 108 -0.09916 11.72137 109 -0.09950 11.96567 110 -0.09983 12.20997 111 -0.10015 12.45427 112 -0.10045 12.69857 113 -0.10075 12.94287 114 -0.10103 13.18717 115 -0.10131 13.43148 116 -0.10157 13.67578 117 -0.10182 13.92008 118 -0.10207 14.16438 119 -0.10230 14.40868 120 -0.10253 14.65298 121 -0.10274 14.89728 122 -0.10295 15.14158 123 -0.10315 15.38588 124 -0.10333 15.63018 125 -0.10351 15.87448 126 -0.10369 16.11878 127 -0.10385 16.36308 128 -0.10401 16.60738 129 -0.10415 16.85168 130 -0.10429 17.09599 131 -0.10443 17.34029 132 -0.10455 17.58459 133 -0.10467 17.82889 134 -0.10478 18.07319 135 -0.10488 18.31749 136 -0.10498 18.56179 137 -0.10507 18.80609 138 -0.10515 19.05039 139 -0.10523 19.29470 140 -0.10530 19.53900 141 -0.10536 19.78330 142 -0.10541 20.02760 143 -0.10547 20.27191 144 -0.10551 20.51621 145 -0.10555 20.76052 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942568 -0.743978 -1.011594 2 6 0 0.943536 0.743852 -1.012827 3 6 0 1.968295 1.416282 -0.195432 4 6 0 2.872548 0.729089 0.528259 5 6 0 2.872241 -0.729208 0.528667 6 6 0 1.967436 -1.416400 -0.194329 7 6 0 0.055942 -1.470228 -1.712714 8 6 0 0.058843 1.470083 -1.716411 9 1 0 1.958914 2.506384 -0.207849 10 1 0 3.628657 1.228886 1.132176 11 1 0 3.628319 -1.229003 1.132620 12 1 0 1.957510 -2.506518 -0.206072 13 1 0 -0.719192 -1.039579 -2.331363 14 1 0 -0.715847 1.039335 -2.335526 15 16 0 -2.121684 0.006864 0.890410 16 1 0 0.051576 2.549880 -1.728748 17 1 0 0.047228 -2.550056 -1.723202 18 8 0 -3.134768 -0.006280 -0.084960 19 8 0 -2.007893 -0.007017 2.290995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526848 1.473237 0.000000 4 C 2.875048 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438147 1.458296 0.000000 6 C 1.473237 2.526856 2.832682 2.438132 1.346711 7 C 1.343545 2.485923 3.780367 4.218083 3.674839 8 C 2.485922 1.343550 2.441778 3.674855 4.218112 9 H 3.499117 2.187579 1.090214 2.129639 3.441755 10 H 3.962704 3.470760 2.134119 1.089134 2.184152 11 H 3.470759 3.962721 3.393660 2.184162 1.089132 12 H 2.187583 3.499129 3.922829 3.441757 2.129649 13 H 2.142572 2.771972 4.220905 4.919982 4.601575 14 H 2.771884 2.142521 3.453507 4.601532 4.919931 15 S 3.683887 3.682531 4.460206 5.059161 5.060824 16 H 3.486787 2.137726 2.703686 4.045645 4.878985 17 H 2.137740 3.486808 4.664377 4.878965 4.045628 18 O 4.245883 4.249259 5.298787 6.083145 6.081392 19 O 4.489479 4.493326 4.900833 5.240972 5.238613 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780377 2.940315 0.000000 9 H 3.922817 4.658258 2.638171 0.000000 10 H 3.393643 5.304989 4.573423 2.493133 0.000000 11 H 2.134115 4.573401 5.305017 4.305449 2.457889 12 H 1.090226 2.638149 4.658264 5.012903 4.305448 13 H 3.453531 1.081212 2.698501 4.924978 6.003818 14 H 4.220825 2.698418 1.081199 3.719353 5.561978 15 S 4.463546 3.701366 3.700166 4.909689 5.883724 16 H 4.664369 4.020143 1.079892 2.439869 4.767119 17 H 2.703669 1.079914 4.020162 5.614127 5.938032 18 O 5.294610 3.869543 3.878200 5.681037 6.982190 19 O 4.895552 4.736041 4.744737 5.319489 5.885661 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 5.562006 3.719343 0.000000 14 H 6.003763 4.924884 2.078921 0.000000 15 S 5.886303 4.915199 3.666313 3.667293 0.000000 16 H 5.938053 5.614115 3.720409 1.799684 4.248526 17 H 4.767087 2.439828 1.799667 3.720343 4.251233 18 O 6.979750 5.674254 3.456739 3.465478 1.406364 19 O 5.882343 5.311051 4.908475 4.916190 1.405268 16 17 18 19 16 H 0.000000 17 H 5.099941 0.000000 18 O 4.403270 4.390869 0.000000 19 O 5.190131 5.177291 2.629640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964272 0.5632236 0.5347357 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946562 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946153 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132886 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133177 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174141 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368902 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847582 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851663 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836023 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856725 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841603 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576388 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.567729 Mulliken charges: 1 1 C 0.053438 2 C 0.053847 3 C -0.174513 4 C -0.132886 5 C -0.133177 6 C -0.174141 7 C -0.368902 8 C -0.369255 9 H 0.152418 10 H 0.148337 11 H 0.148379 12 H 0.152450 13 H 0.164013 14 H 0.163977 15 S 1.143275 16 H 0.158397 17 H 0.158460 18 O -0.576388 19 O -0.567729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053438 2 C 0.053847 3 C -0.022095 4 C 0.015451 5 C 0.015201 6 C -0.021692 7 C -0.046428 8 C -0.046881 15 S 1.143275 18 O -0.576388 19 O -0.567729 APT charges: 1 1 C 0.053438 2 C 0.053847 3 C -0.174513 4 C -0.132886 5 C -0.133177 6 C -0.174141 7 C -0.368902 8 C -0.369255 9 H 0.152418 10 H 0.148337 11 H 0.148379 12 H 0.152450 13 H 0.164013 14 H 0.163977 15 S 1.143275 16 H 0.158397 17 H 0.158460 18 O -0.576388 19 O -0.567729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053438 2 C 0.053847 3 C -0.022095 4 C 0.015451 5 C 0.015201 6 C -0.021692 7 C -0.046428 8 C -0.046881 15 S 1.143275 18 O -0.576388 19 O -0.567729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4958 Y= 0.0584 Z= -0.6502 Tot= 2.5797 N-N= 3.206028628501D+02 E-N=-5.697984766969D+02 KE=-3.403488147849D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.120 70.634 51.868 -0.101 77.913 This type of calculation cannot be archived. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 7 minutes 26.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:13:29 2018.