Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 03-Nov-2017 ****************************************** %chk=C:\G09W\Scratch\Exer3\exp3exoirc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcfc) pm6 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=200,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.62539 0.2322 0. C -2.84154 0.67041 -0.45925 C -3.14203 2.09237 -0.59182 C -2.21368 3.04243 -0.25419 H -3.59452 -1.33746 -0.86913 H -1.36768 -0.81909 0.01978 C -3.82281 -0.27827 -0.98081 C -4.38685 2.47452 -1.24927 H -1.38973 2.86916 0.42844 C -5.26715 1.54894 -1.69877 C -4.97573 0.13769 -1.55672 H -4.58395 3.54207 -1.35408 H -6.20402 1.83049 -2.1742 H -5.715 -0.5715 -1.92952 S -0.27266 1.10835 -1.7094 O -0.79731 2.4634 -1.65889 O 0.99861 0.62586 -1.27358 H -1.0096 0.80755 0.68345 H -2.3228 4.08196 -0.54062 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625387 0.232198 0.000000 2 6 0 -2.841536 0.670409 -0.459251 3 6 0 -3.142028 2.092369 -0.591816 4 6 0 -2.213676 3.042425 -0.254188 5 1 0 -3.594524 -1.337460 -0.869133 6 1 0 -1.367683 -0.819092 0.019780 7 6 0 -3.822806 -0.278266 -0.980810 8 6 0 -4.386845 2.474524 -1.249273 9 1 0 -1.389727 2.869160 0.428443 10 6 0 -5.267149 1.548938 -1.698773 11 6 0 -4.975726 0.137685 -1.556720 12 1 0 -4.583948 3.542072 -1.354077 13 1 0 -6.204019 1.830488 -2.174201 14 1 0 -5.715000 -0.571503 -1.929521 15 16 0 -0.272655 1.108352 -1.709400 16 8 0 -0.797306 2.463399 -1.658887 17 8 0 0.998606 0.625860 -1.273576 18 1 0 -1.009595 0.807553 0.683454 19 1 0 -2.322796 4.081957 -0.540615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371845 0.000000 3 C 2.471979 1.459397 0.000000 4 C 2.882373 2.462259 1.370561 0.000000 5 H 2.663967 2.183239 3.470646 4.633389 0.000000 6 H 1.082596 2.149494 3.463951 3.962585 2.453099 7 C 2.459921 1.461129 2.496935 3.760887 1.089255 8 C 3.770194 2.503387 1.458719 2.456699 3.911969 9 H 2.681915 2.780334 2.171380 1.083927 4.923463 10 C 4.228719 2.862137 2.456992 3.693376 3.437626 11 C 3.695549 2.458251 2.848557 4.214620 2.134607 12 H 4.641322 3.476084 2.182158 2.660374 5.002396 13 H 5.314654 3.948814 3.456633 4.591087 4.306804 14 H 4.592812 3.458444 3.937747 5.303441 2.491492 15 S 2.349378 2.890297 3.232736 3.102554 4.209853 16 O 2.901014 2.972005 2.602696 2.077151 4.784837 17 O 2.943179 3.925787 4.445255 4.147010 5.011491 18 H 1.085054 2.163467 2.797201 2.706222 3.700468 19 H 3.949593 3.451720 2.152260 1.083778 5.576316 6 7 8 9 10 6 H 0.000000 7 C 2.705790 0.000000 8 C 4.644754 2.822776 0.000000 9 H 3.710889 4.220445 3.457338 0.000000 10 C 4.875123 2.437267 1.354140 4.615456 0.000000 11 C 4.052006 1.354220 2.429428 4.925568 1.448013 12 H 5.590313 3.913266 1.090638 3.719306 2.134985 13 H 5.934979 3.397234 2.138316 5.570458 1.087671 14 H 4.770769 2.136923 3.391904 6.008839 2.179469 15 S 2.811439 3.880351 4.359438 2.986414 5.013901 16 O 3.730684 4.138860 3.612852 2.207386 4.562601 17 O 3.059408 4.914180 5.693964 3.692343 6.347641 18 H 1.792948 3.444261 4.233207 2.111813 4.934716 19 H 5.024596 4.631992 2.710412 1.811234 4.052990 11 12 13 14 15 11 C 0.000000 12 H 3.432842 0.000000 13 H 2.180727 2.495346 0.000000 14 H 1.090162 4.304871 2.463446 0.000000 15 S 4.804621 4.963516 5.993213 5.699955 0.000000 16 O 4.783156 3.949063 5.467968 5.785118 1.453947 17 O 6.000927 6.298864 7.357993 6.851018 1.427882 18 H 4.604052 4.940154 6.016197 5.556102 2.521767 19 H 4.860842 2.462926 4.775103 5.923749 3.796243 16 17 18 19 16 O 0.000000 17 O 2.598137 0.000000 18 H 2.876361 2.809956 0.000000 19 H 2.489454 4.849077 3.734242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113637 0.6907878 0.5919019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3124979939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774327252E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08056 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90568 -0.84889 -0.77588 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44368 -0.43620 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04075 Alpha virt. eigenvalues -- 0.08867 0.10089 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21237 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29447 0.29981 0.33103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795461 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089048 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839417 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823327 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259796 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069764 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852424 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221159 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856682 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845516 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858730 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801816 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633152 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821428 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.543508 2 C 0.204539 3 C -0.142626 4 C -0.089048 5 H 0.160583 6 H 0.176673 7 C -0.259796 8 C -0.069764 9 H 0.147576 10 C -0.221159 11 C -0.055112 12 H 0.143318 13 H 0.154484 14 H 0.141270 15 S 1.198184 16 O -0.638794 17 O -0.633152 18 H 0.178572 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188263 2 C 0.204539 3 C -0.142626 4 C 0.206291 7 C -0.099213 8 C 0.073553 10 C -0.066676 11 C 0.086158 15 S 1.198184 16 O -0.638794 17 O -0.633152 APT charges: 1 1 C -0.543508 2 C 0.204539 3 C -0.142626 4 C -0.089048 5 H 0.160583 6 H 0.176673 7 C -0.259796 8 C -0.069764 9 H 0.147576 10 C -0.221159 11 C -0.055112 12 H 0.143318 13 H 0.154484 14 H 0.141270 15 S 1.198184 16 O -0.638794 17 O -0.633152 18 H 0.178572 19 H 0.147762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.188263 2 C 0.204539 3 C -0.142626 4 C 0.206291 7 C -0.099213 8 C 0.073553 10 C -0.066676 11 C 0.086158 15 S 1.198184 16 O -0.638794 17 O -0.633152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8197 Y= 0.5584 Z= -0.3808 Tot= 2.8996 N-N= 3.373124979939D+02 E-N=-6.031419701492D+02 KE=-3.430465278924D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.267 -14.939 106.589 18.805 -1.827 37.929 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007978 -0.000007115 -0.000010217 2 6 -0.000015945 0.000017148 -0.000000944 3 6 -0.000006624 -0.000013757 0.000001867 4 6 0.000007102 -0.000014774 -0.000006312 5 1 0.000000744 -0.000000521 0.000000969 6 1 0.000008005 0.000004804 -0.000002460 7 6 0.000049400 -0.000004697 0.000010997 8 6 0.000039758 0.000024482 0.000020456 9 1 0.000004451 0.000002208 -0.000007494 10 6 -0.000027761 -0.000031263 -0.000012123 11 6 -0.000036186 0.000016624 -0.000015225 12 1 0.000000329 0.000001273 0.000000377 13 1 0.000000514 -0.000000329 -0.000002644 14 1 -0.000001378 -0.000000055 0.000000177 15 16 0.000000946 -0.000005534 0.000028243 16 8 -0.000010991 0.000020790 -0.000009305 17 8 -0.000017741 -0.000012620 0.000003540 18 1 0.000001805 0.000004109 -0.000001572 19 1 -0.000004408 -0.000000773 0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049400 RMS 0.000014747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 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 0.573169 -1.047713 1.138041 2 6 0 -0.632219 -0.606754 0.667642 3 6 0 -0.934158 0.819673 0.535306 4 6 0 -0.020914 1.772071 0.885173 5 1 0 -1.385629 -2.614247 0.253165 6 1 0 0.833877 -2.098083 1.157281 7 6 0 -1.614596 -1.555080 0.141748 8 6 0 -2.180502 1.199072 -0.126128 9 1 0 0.820659 1.595353 1.544916 10 6 0 -3.058360 0.273591 -0.575965 11 6 0 -2.766233 -1.139421 -0.433610 12 1 0 -2.377480 2.266671 -0.231298 13 1 0 -3.995124 0.553295 -1.052863 14 1 0 -3.506033 -1.847618 -0.807096 15 16 0 1.942620 -0.165632 -0.591655 16 8 0 1.424266 1.184580 -0.547649 17 8 0 3.208793 -0.652829 -0.150809 18 1 0 1.201604 -0.465312 1.803705 19 1 0 -0.134265 2.813367 0.608299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366998 0.000000 3 C 2.474360 1.464027 0.000000 4 C 2.892760 2.465729 1.365094 0.000000 5 H 2.659685 2.183907 3.474945 4.636989 0.000000 6 H 1.082412 2.147848 3.467868 3.972758 2.451542 7 C 2.456896 1.463199 2.501467 3.763301 1.089346 8 C 3.772118 2.507639 1.461099 2.452525 3.913705 9 H 2.685628 2.780241 2.168035 1.083852 4.925146 10 C 4.227489 2.864912 2.458732 3.688691 3.438763 11 C 3.691897 2.459778 2.851903 4.213401 2.133738 12 H 4.643982 3.480029 2.182811 2.654156 5.004182 13 H 5.313435 3.951579 3.458722 4.586474 4.306796 14 H 4.589477 3.460261 3.940943 5.302073 2.491583 15 S 2.375987 2.900038 3.242949 3.129086 4.217426 16 O 2.923876 2.985790 2.620708 2.118176 4.792484 17 O 2.960334 3.927514 4.450063 4.169461 5.011893 18 H 1.085002 2.161840 2.796695 2.710006 3.703494 19 H 3.960939 3.456690 2.149412 1.083424 5.581311 6 7 8 9 10 6 H 0.000000 7 C 2.705769 0.000000 8 C 4.648102 2.824422 0.000000 9 H 3.713746 4.221917 3.457802 0.000000 10 C 4.876320 2.437951 1.352591 4.614323 0.000000 11 C 4.051020 1.352803 2.430262 4.925378 1.449899 12 H 5.593930 3.914963 1.090702 3.719369 2.134188 13 H 5.935807 3.396948 2.137457 5.570109 1.087747 14 H 4.770360 2.136216 3.391617 6.008850 2.180220 15 S 2.832395 3.888732 4.367982 2.987441 5.020255 16 O 3.745827 4.149179 3.629358 2.216282 4.574345 17 O 3.072472 4.915764 5.698653 3.692288 6.349505 18 H 1.794165 3.446836 4.234745 2.111500 4.935190 19 H 5.035974 4.635988 2.707844 1.809058 4.050096 11 12 13 14 15 11 C 0.000000 12 H 3.434170 0.000000 13 H 2.181498 2.495476 0.000000 14 H 1.090109 4.304945 2.462517 0.000000 15 S 4.811086 4.970837 5.998865 5.706428 0.000000 16 O 4.793148 3.965385 5.479375 5.793910 1.446962 17 O 6.001474 6.303682 7.359678 6.851798 1.426499 18 H 4.604751 4.941135 6.016936 5.557778 2.525206 19 H 4.861828 2.456790 4.772172 5.924268 3.824628 16 17 18 19 16 O 0.000000 17 O 2.591928 0.000000 18 H 2.881074 2.807864 0.000000 19 H 2.533413 4.875120 3.736747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974121 0.6881289 0.5904813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9592079394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 4.174449 -2.410881 2.123903 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387068360550E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561846 -0.000335555 0.001373621 2 6 -0.000404046 0.000089767 0.000135379 3 6 -0.000491698 -0.000085108 0.000211521 4 6 -0.000916816 0.000611964 0.001403099 5 1 0.000000102 -0.000007814 -0.000015526 6 1 -0.000080299 -0.000028666 0.000154373 7 6 0.000104544 -0.000058629 -0.000004859 8 6 -0.000085117 0.000106311 0.000079580 9 1 -0.000159890 0.000091985 -0.000079649 10 6 -0.000117948 -0.000160890 -0.000137966 11 6 -0.000114311 0.000025585 -0.000139193 12 1 -0.000022237 0.000003629 -0.000011478 13 1 0.000001729 -0.000012433 -0.000027547 14 1 0.000000190 -0.000001317 -0.000015470 15 16 0.001743590 0.000014524 -0.001542232 16 8 0.001250813 0.000187093 -0.001518038 17 8 0.000144307 -0.000431972 -0.000112352 18 1 -0.000079177 -0.000057902 -0.000021372 19 1 -0.000211890 0.000049430 0.000268109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743590 RMS 0.000527475 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 = 0.000002353 at pt 59 Maximum DWI gradient std dev = 0.206728507 at pt 1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.26916 # 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 0.562892 -1.050993 1.152711 2 6 0 -0.632755 -0.607677 0.670683 3 6 0 -0.936206 0.822383 0.538774 4 6 0 -0.036461 1.777259 0.900518 5 1 0 -1.385583 -2.614996 0.251291 6 1 0 0.825256 -2.100725 1.173521 7 6 0 -1.615396 -1.555862 0.140566 8 6 0 -2.183575 1.199371 -0.126244 9 1 0 0.820438 1.598099 1.539220 10 6 0 -3.058943 0.273718 -0.577184 11 6 0 -2.766021 -1.140579 -0.434667 12 1 0 -2.380705 2.266946 -0.231908 13 1 0 -3.995233 0.551814 -1.056118 14 1 0 -3.505850 -1.848116 -0.809199 15 16 0 1.949233 -0.163932 -0.598002 16 8 0 1.436205 1.182811 -0.560269 17 8 0 3.210012 -0.656567 -0.151816 18 1 0 1.201841 -0.462300 1.802310 19 1 0 -0.156914 2.820809 0.636116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363250 0.000000 3 C 2.476641 1.467840 0.000000 4 C 2.902040 2.469070 1.360951 0.000000 5 H 2.656165 2.184484 3.478528 4.640423 0.000000 6 H 1.082222 2.146587 3.471342 3.981940 2.450059 7 C 2.454439 1.464809 2.505178 3.765668 1.089421 8 C 3.773982 2.511087 1.462976 2.449141 3.915190 9 H 2.689500 2.780570 2.165277 1.083658 4.927013 10 C 4.226710 2.867127 2.460163 3.685055 3.439647 11 C 3.689099 2.461018 2.854650 4.212718 2.133085 12 H 4.646574 3.483311 2.183413 2.649087 5.005707 13 H 5.312665 3.953798 3.460424 4.582795 4.306770 14 H 4.586846 3.461708 3.943560 5.301239 2.491641 15 S 2.402877 2.910865 3.254356 3.155434 4.224927 16 O 2.947348 3.000281 2.639344 2.157779 4.800464 17 O 2.977350 3.930109 4.455932 4.191719 5.011730 18 H 1.084802 2.160429 2.796101 2.713346 3.706011 19 H 3.971881 3.461522 2.147202 1.083242 5.586205 6 7 8 9 10 6 H 0.000000 7 C 2.705671 0.000000 8 C 4.651138 2.825831 0.000000 9 H 3.716862 4.223386 3.457868 0.000000 10 C 4.877494 2.438515 1.351461 4.613322 0.000000 11 C 4.050360 1.351773 2.430994 4.925371 1.451327 12 H 5.597318 3.916413 1.090753 3.719081 2.133583 13 H 5.936696 3.396759 2.136843 5.569666 1.087821 14 H 4.770060 2.135715 3.391462 6.009013 2.180766 15 S 2.855308 3.897375 4.377357 2.991095 5.027305 16 O 3.763096 4.159780 3.645746 2.226991 4.586185 17 O 3.086936 4.917193 5.704029 3.695022 6.351863 18 H 1.794890 3.448782 4.235742 2.111855 4.935382 19 H 5.047272 4.639826 2.705108 1.807161 4.047411 11 12 13 14 15 11 C 0.000000 12 H 3.435230 0.000000 13 H 2.182053 2.495536 0.000000 14 H 1.090060 4.304992 2.461733 0.000000 15 S 4.818105 4.979112 6.004901 5.713056 0.000000 16 O 4.803397 3.981454 5.490405 5.802792 1.441644 17 O 6.002270 6.309475 7.361624 6.852353 1.425250 18 H 4.605221 4.941808 6.017359 5.559031 2.531623 19 H 4.862778 2.450607 4.769139 5.924793 3.855850 16 17 18 19 16 O 0.000000 17 O 2.587767 0.000000 18 H 2.888442 2.808754 0.000000 19 H 2.579225 4.903996 3.739656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830938 0.6853028 0.5889703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5848157143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000410 0.000104 0.000356 Rot= 1.000000 -0.000052 0.000038 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422497288520E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000908577 -0.000427870 0.002174573 2 6 -0.000638252 0.000167594 0.000230787 3 6 -0.000802804 -0.000140728 0.000357641 4 6 -0.001422465 0.000964889 0.002179887 5 1 0.000001561 -0.000007588 -0.000025235 6 1 -0.000140647 -0.000045865 0.000250944 7 6 0.000088412 -0.000068141 -0.000021503 8 6 -0.000231516 0.000107085 0.000137543 9 1 -0.000276117 0.000151263 -0.000084760 10 6 -0.000155331 -0.000224453 -0.000211795 11 6 -0.000118053 0.000013736 -0.000225719 12 1 -0.000036607 0.000000893 -0.000012509 13 1 0.000004580 -0.000018944 -0.000038762 14 1 0.000005657 -0.000003686 -0.000028673 15 16 0.002849588 0.000052965 -0.002535959 16 8 0.001971612 0.000310569 -0.002372838 17 8 0.000255635 -0.000746637 -0.000187994 18 1 -0.000139772 -0.000100944 0.000000024 19 1 -0.000306905 0.000015860 0.000414348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849588 RMS 0.000841096 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 = 0.000005718 at pt 47 Maximum DWI gradient std dev = 0.127008893 at pt 27 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # 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 0.552883 -1.053537 1.167724 2 6 0 -0.634030 -0.608121 0.673672 3 6 0 -0.939022 0.824620 0.542311 4 6 0 -0.051138 1.782124 0.915641 5 1 0 -1.385315 -2.615510 0.249235 6 1 0 0.814823 -2.103121 1.192708 7 6 0 -1.616151 -1.556427 0.139581 8 6 0 -2.186903 1.199542 -0.125910 9 1 0 0.818054 1.601823 1.536024 10 6 0 -3.059727 0.273472 -0.578591 11 6 0 -2.765908 -1.141638 -0.436063 12 1 0 -2.384467 2.267014 -0.232205 13 1 0 -3.995259 0.550162 -1.059972 14 1 0 -3.505229 -1.848842 -0.812106 15 16 0 1.956311 -0.162532 -0.604673 16 8 0 1.447612 1.182075 -0.572631 17 8 0 3.211588 -0.660882 -0.152878 18 1 0 1.200119 -0.459766 1.803428 19 1 0 -0.181603 2.828206 0.666675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360605 0.000000 3 C 2.478789 1.470722 0.000000 4 C 2.910216 2.472162 1.358133 0.000000 5 H 2.653299 2.184991 3.481316 4.643630 0.000000 6 H 1.082065 2.145600 3.474285 3.990211 2.448120 7 C 2.452486 1.465981 2.508003 3.767951 1.089479 8 C 3.775749 2.513642 1.464341 2.446573 3.916363 9 H 2.693862 2.781376 2.163060 1.082996 4.929153 10 C 4.226289 2.868689 2.461214 3.682440 3.440228 11 C 3.687041 2.461921 2.856729 4.212536 2.132597 12 H 4.649074 3.485835 2.183962 2.645202 5.006908 13 H 5.312257 3.955377 3.461680 4.580051 4.306659 14 H 4.584813 3.462760 3.945537 5.300921 2.491638 15 S 2.429998 2.922770 3.266955 3.181649 4.232343 16 O 2.971083 3.015180 2.658363 2.195738 4.808596 17 O 2.994474 3.933795 4.462910 4.213715 5.011365 18 H 1.084249 2.159273 2.795708 2.716594 3.707723 19 H 3.982266 3.465989 2.145578 1.083186 5.590815 6 7 8 9 10 6 H 0.000000 7 C 2.705104 0.000000 8 C 4.653676 2.826944 0.000000 9 H 3.720818 4.224920 3.457401 0.000000 10 C 4.878302 2.438896 1.350684 4.612299 0.000000 11 C 4.049565 1.351058 2.431577 4.925494 1.452302 12 H 5.600350 3.917555 1.090792 3.718233 2.133113 13 H 5.937286 3.396587 2.136426 5.568947 1.087890 14 H 4.769359 2.135376 3.391385 6.009291 2.181105 15 S 2.880879 3.906321 4.387560 2.998526 5.035019 16 O 3.782772 4.170526 3.661908 2.240303 4.598011 17 O 3.104052 4.918800 5.710132 3.701517 6.354812 18 H 1.795006 3.449990 4.236457 2.113676 4.935376 19 H 5.058415 4.643357 2.702215 1.805297 4.044867 11 12 13 14 15 11 C 0.000000 12 H 3.435981 0.000000 13 H 2.182373 2.495482 0.000000 14 H 1.090019 4.304958 2.461054 0.000000 15 S 4.825602 4.988364 6.011357 5.719711 0.000000 16 O 4.813735 3.997226 5.501060 5.811579 1.437974 17 O 6.003480 6.316225 7.363972 6.852843 1.424146 18 H 4.605392 4.942509 6.017555 5.559753 2.541481 19 H 4.863571 2.444490 4.766001 5.925205 3.889924 16 17 18 19 16 O 0.000000 17 O 2.585400 0.000000 18 H 2.898716 2.813110 0.000000 19 H 2.626779 4.935499 3.743277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685582 0.6823070 0.5873739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1914239248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000558 0.000119 0.000519 Rot= 1.000000 -0.000066 0.000059 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470299279050E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427762 -0.000384538 0.002490266 2 6 -0.000467881 0.000095104 0.000417592 3 6 -0.000712753 0.000117302 0.000541715 4 6 -0.002113156 0.000984627 0.002489007 5 1 0.000004815 -0.000002248 -0.000022835 6 1 -0.000138492 -0.000028106 0.000244816 7 6 -0.000008277 -0.000073096 -0.000091318 8 6 -0.000441552 0.000056381 0.000142751 9 1 -0.000169764 0.000118799 -0.000022828 10 6 -0.000165460 -0.000161785 -0.000251746 11 6 -0.000052150 -0.000083403 -0.000273320 12 1 -0.000040359 -0.000002658 -0.000001490 13 1 0.000006109 -0.000018995 -0.000040143 14 1 0.000010376 -0.000006853 -0.000034699 15 16 0.003329604 0.000420895 -0.003026883 16 8 0.002449617 0.000050219 -0.002762822 17 8 0.000305942 -0.000959002 -0.000240183 18 1 -0.000093022 -0.000045090 0.000044320 19 1 -0.000275836 -0.000077552 0.000397799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329604 RMS 0.001001610 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 = 0.000004395 at pt 35 Maximum DWI gradient std dev = 0.059623091 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80753 # 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 0.542705 -1.055761 1.182732 2 6 0 -0.635626 -0.608409 0.677095 3 6 0 -0.942240 0.826849 0.546271 4 6 0 -0.065575 1.786608 0.930447 5 1 0 -1.385004 -2.615866 0.247456 6 1 0 0.805214 -2.104980 1.209675 7 6 0 -1.616945 -1.556893 0.138631 8 6 0 -2.190467 1.199633 -0.125352 9 1 0 0.814349 1.605517 1.534739 10 6 0 -3.060648 0.273152 -0.580020 11 6 0 -2.765782 -1.142732 -0.437646 12 1 0 -2.388372 2.267025 -0.232015 13 1 0 -3.995505 0.548565 -1.063532 14 1 0 -3.504490 -1.849686 -0.815197 15 16 0 1.963841 -0.160934 -0.611657 16 8 0 1.459306 1.181349 -0.585131 17 8 0 3.213195 -0.665570 -0.153911 18 1 0 1.197748 -0.457729 1.805696 19 1 0 -0.202666 2.833845 0.692392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358033 0.000000 3 C 2.480799 1.473462 0.000000 4 C 2.917656 2.474924 1.355459 0.000000 5 H 2.650420 2.185416 3.483908 4.646412 0.000000 6 H 1.081895 2.144618 3.476970 3.997586 2.446206 7 C 2.450584 1.467158 2.510701 3.769976 1.089524 8 C 3.777316 2.516043 1.465646 2.444263 3.917370 9 H 2.698167 2.781986 2.160786 1.082695 4.930955 10 C 4.225808 2.870230 2.462268 3.680016 3.440774 11 C 3.685006 2.462867 2.858784 4.212342 2.132144 12 H 4.651197 3.488083 2.184294 2.641497 5.007920 13 H 5.311772 3.956914 3.462852 4.577451 4.306627 14 H 4.582774 3.463825 3.947475 5.300570 2.491683 15 S 2.457677 2.935702 3.280521 3.207730 4.240228 16 O 2.995022 3.030707 2.678276 2.233511 4.816860 17 O 3.011707 3.937926 4.470481 4.235485 5.010806 18 H 1.083887 2.158171 2.795682 2.720127 3.708945 19 H 3.990620 3.469409 2.143911 1.082668 5.594215 6 7 8 9 10 6 H 0.000000 7 C 2.704512 0.000000 8 C 4.655843 2.827905 0.000000 9 H 3.724720 4.226244 3.456814 0.000000 10 C 4.878873 2.439221 1.349927 4.611182 0.000000 11 C 4.048654 1.350353 2.432116 4.925496 1.453253 12 H 5.602847 3.918524 1.090811 3.717047 2.132742 13 H 5.937650 3.396425 2.135938 5.568021 1.087932 14 H 4.768525 2.135028 3.391295 6.009408 2.181455 15 S 2.904993 3.915822 4.398399 3.008105 5.043305 16 O 3.801200 4.181521 3.678665 2.256044 4.610296 17 O 3.119237 4.920395 5.716587 3.709965 6.357977 18 H 1.795205 3.451052 4.237429 2.115986 4.935561 19 H 5.067090 4.646011 2.700131 1.803513 4.042801 11 12 13 14 15 11 C 0.000000 12 H 3.436737 0.000000 13 H 2.182760 2.495476 0.000000 14 H 1.089962 4.305012 2.460564 0.000000 15 S 4.833585 4.998087 6.018421 5.726775 0.000000 16 O 4.824362 4.013478 5.512191 5.820598 1.434218 17 O 6.004694 6.323272 7.366607 6.853227 1.423051 18 H 4.605582 4.943360 6.017889 5.560366 2.553151 19 H 4.864125 2.439903 4.763549 5.925397 3.919566 16 17 18 19 16 O 0.000000 17 O 2.583251 0.000000 18 H 2.910505 2.818738 0.000000 19 H 2.669262 4.962886 3.746340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542625 0.6791877 0.5857227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7981152405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000435 0.000084 0.000399 Rot= 1.000000 -0.000049 0.000049 -0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523789685263E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346113 -0.000319891 0.002616218 2 6 -0.000728918 0.000213751 0.000460742 3 6 -0.000961645 -0.000068254 0.000595236 4 6 -0.001929543 0.000911950 0.002498344 5 1 0.000005808 -0.000004836 -0.000033141 6 1 -0.000193865 -0.000047436 0.000344936 7 6 0.000032088 -0.000037304 -0.000049270 8 6 -0.000466922 0.000056894 0.000226606 9 1 -0.000198041 0.000119126 0.000035803 10 6 -0.000212009 -0.000241072 -0.000283562 11 6 -0.000083421 -0.000050391 -0.000346629 12 1 -0.000067153 -0.000001432 -0.000000230 13 1 0.000002636 -0.000028844 -0.000061228 14 1 0.000015493 -0.000011530 -0.000054898 15 16 0.003809244 0.000255676 -0.003328764 16 8 0.002487210 0.000369410 -0.002927432 17 8 0.000367744 -0.001171563 -0.000268477 18 1 -0.000129673 -0.000039236 0.000078730 19 1 -0.000402918 0.000094981 0.000497014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809244 RMS 0.001068019 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 = 0.000002610 at pt 35 Maximum DWI gradient std dev = 0.072530056 at pt 58 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.07666 # 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 0.533351 -1.056685 1.197645 2 6 0 -0.637828 -0.608125 0.680129 3 6 0 -0.946027 0.828438 0.549980 4 6 0 -0.078833 1.790651 0.944857 5 1 0 -1.384189 -2.615989 0.245027 6 1 0 0.792355 -2.106449 1.234139 7 6 0 -1.617521 -1.557101 0.137932 8 6 0 -2.194222 1.199597 -0.124229 9 1 0 0.810141 1.609601 1.534536 10 6 0 -3.061660 0.272417 -0.581728 11 6 0 -2.765613 -1.143687 -0.439652 12 1 0 -2.393293 2.266764 -0.231353 13 1 0 -3.995246 0.546541 -1.068612 14 1 0 -3.502857 -1.850783 -0.819763 15 16 0 1.971413 -0.159857 -0.618525 16 8 0 1.469853 1.181836 -0.597065 17 8 0 3.215034 -0.671001 -0.155195 18 1 0 1.193605 -0.454285 1.809721 19 1 0 -0.231059 2.841359 0.728175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356720 0.000000 3 C 2.482280 1.475004 0.000000 4 C 2.923353 2.477232 1.354181 0.000000 5 H 2.648749 2.185838 3.485550 4.648891 0.000000 6 H 1.081860 2.144138 3.479024 4.003753 2.444446 7 C 2.449421 1.467765 2.512267 3.771754 1.089567 8 C 3.778600 2.517382 1.466393 2.442777 3.918061 9 H 2.701700 2.782972 2.159558 1.082024 4.932902 10 C 4.225729 2.870992 2.462890 3.678689 3.440977 11 C 3.683948 2.463372 2.859989 4.212598 2.131851 12 H 4.653235 3.489619 2.184912 2.639484 5.008643 13 H 5.311727 3.957727 3.463675 4.576041 4.306375 14 H 4.581648 3.464428 3.948645 5.300741 2.491600 15 S 2.484109 2.948827 3.294478 3.232978 4.247161 16 O 3.018111 3.045899 2.697606 2.268613 4.824743 17 O 3.028259 3.942875 4.478841 4.256690 5.009592 18 H 1.083262 2.157265 2.794700 2.721548 3.710290 19 H 3.999934 3.473717 2.143545 1.083565 5.598732 6 7 8 9 10 6 H 0.000000 7 C 2.703878 0.000000 8 C 4.657762 2.828551 0.000000 9 H 3.728214 4.227534 3.456270 0.000000 10 C 4.879529 2.439382 1.349599 4.610583 0.000000 11 C 4.048162 1.350047 2.432480 4.925852 1.453678 12 H 5.605445 3.919201 1.090848 3.716479 2.132346 13 H 5.938193 3.396267 2.135890 5.567604 1.088018 14 H 4.767884 2.134928 3.391328 6.009902 2.181580 15 S 2.934581 3.924916 4.409644 3.019139 5.051736 16 O 3.824281 4.192120 3.694501 2.271986 4.621893 17 O 3.140086 4.921858 5.723648 3.720194 6.361514 18 H 1.794977 3.451596 4.237082 2.117167 4.935018 19 H 5.077813 4.649422 2.697404 1.803204 4.040745 11 12 13 14 15 11 C 0.000000 12 H 3.437032 0.000000 13 H 2.182764 2.495280 0.000000 14 H 1.089953 4.304829 2.459987 0.000000 15 S 4.841418 5.008896 6.025163 5.733006 0.000000 16 O 4.834460 4.029232 5.522070 5.828740 1.432536 17 O 6.006037 6.331634 7.369184 6.852999 1.422159 18 H 4.605470 4.943271 6.017527 5.560678 2.566720 19 H 4.865016 2.434360 4.760645 5.925957 3.958760 16 17 18 19 16 O 0.000000 17 O 2.583391 0.000000 18 H 2.923324 2.827373 0.000000 19 H 2.720916 4.999258 3.749757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400185 0.6760448 0.5840802 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3935249169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000729 0.000148 0.000738 Rot= 1.000000 -0.000085 0.000084 -0.000061 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578993423090E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002058983 -0.000159675 0.002635809 2 6 -0.000073076 -0.000087714 0.000673964 3 6 -0.000455484 0.000628800 0.000767175 4 6 -0.002904005 0.000958140 0.002625229 5 1 0.000012424 0.000011398 -0.000009020 6 1 -0.000091210 0.000063747 0.000137991 7 6 -0.000188336 -0.000060138 -0.000186999 8 6 -0.000796498 -0.000055858 0.000178455 9 1 -0.000030725 0.000073216 0.000002621 10 6 -0.000165426 -0.000034131 -0.000290623 11 6 0.000097356 -0.000254952 -0.000349473 12 1 -0.000031004 -0.000010314 0.000024621 13 1 0.000012800 -0.000012157 -0.000025905 14 1 0.000023372 -0.000007815 -0.000037209 15 16 0.003577320 0.001021182 -0.003319410 16 8 0.002817783 -0.000423881 -0.002869109 17 8 0.000333994 -0.001217340 -0.000294047 18 1 -0.000005604 0.000036127 0.000068401 19 1 -0.000074698 -0.000468634 0.000267527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577320 RMS 0.001134797 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 = 0.000003824 at pt 30 Maximum DWI gradient std dev = 0.100336705 at pt 28 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 1.34553 # 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 0.522606 -1.058471 1.212587 2 6 0 -0.639785 -0.608362 0.684585 3 6 0 -0.949852 0.831022 0.554821 4 6 0 -0.093274 1.794521 0.959087 5 1 0 -1.383995 -2.616155 0.244103 6 1 0 0.785861 -2.106931 1.244246 7 6 0 -1.618513 -1.557500 0.136997 8 6 0 -2.198443 1.199581 -0.123301 9 1 0 0.804611 1.612665 1.535704 10 6 0 -3.062862 0.272092 -0.583128 11 6 0 -2.765363 -1.144979 -0.441603 12 1 0 -2.397530 2.266767 -0.230034 13 1 0 -3.996162 0.545071 -1.071130 14 1 0 -3.502004 -1.851817 -0.823041 15 16 0 1.979726 -0.157625 -0.626009 16 8 0 1.482462 1.180585 -0.609676 17 8 0 3.216545 -0.676314 -0.156181 18 1 0 1.191141 -0.452726 1.812610 19 1 0 -0.242186 2.842718 0.740875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353713 0.000000 3 C 2.484145 1.478110 0.000000 4 C 2.929699 2.479490 1.351106 0.000000 5 H 2.645651 2.186116 3.488274 4.650938 0.000000 6 H 1.081467 2.142754 3.481318 4.009428 2.442923 7 C 2.447513 1.469225 2.515298 3.773358 1.089597 8 C 3.779881 2.520069 1.467877 2.440748 3.918947 9 H 2.705347 2.782741 2.156673 1.082477 4.933675 10 C 4.224994 2.872907 2.464171 3.676230 3.441638 11 C 3.681653 2.464617 2.862433 4.212203 2.131367 12 H 4.654627 3.491784 2.184749 2.635644 5.009489 13 H 5.310930 3.959571 3.464893 4.573340 4.306576 14 H 4.579375 3.465749 3.950900 5.300113 2.491781 15 S 2.512997 2.963555 3.309715 3.258947 4.256299 16 O 3.042259 3.062577 2.719265 2.306703 4.833296 17 O 3.045797 3.947505 4.487367 4.278289 5.008811 18 H 1.083464 2.156143 2.795334 2.725498 3.711060 19 H 4.003336 3.474365 2.140637 1.080976 5.599090 6 7 8 9 10 6 H 0.000000 7 C 2.703496 0.000000 8 C 4.659320 2.829411 0.000000 9 H 3.731044 4.228222 3.455614 0.000000 10 C 4.879724 2.439698 1.348664 4.609114 0.000000 11 C 4.047052 1.349153 2.433038 4.925349 1.454863 12 H 5.606844 3.920024 1.090832 3.714752 2.132151 13 H 5.938166 3.396113 2.135078 5.566216 1.087986 14 H 4.767027 2.134440 3.391156 6.009430 2.182062 15 S 2.953465 3.935626 4.421743 3.031143 5.061046 16 O 3.837973 4.203650 3.712948 2.291033 4.635303 17 O 3.148982 4.923437 5.730808 3.730862 6.364960 18 H 1.795462 3.452877 4.238767 2.119415 4.935733 19 H 5.080284 4.649824 2.696969 1.800158 4.039470 11 12 13 14 15 11 C 0.000000 12 H 3.438033 0.000000 13 H 2.183446 2.495457 0.000000 14 H 1.089842 4.305143 2.459839 0.000000 15 S 4.850231 5.019446 6.033502 5.740947 0.000000 16 O 4.845670 4.047006 5.534631 5.838313 1.427706 17 O 6.007024 6.339165 7.372385 6.853132 1.421091 18 H 4.605932 4.944349 6.018278 5.561450 2.579886 19 H 4.864813 2.433082 4.759715 5.925446 3.975843 16 17 18 19 16 O 0.000000 17 O 2.580848 0.000000 18 H 2.935990 2.833442 0.000000 19 H 2.749743 5.015089 3.750066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9264111 0.6727229 0.5823255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0133910583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000139 0.000012 0.000081 Rot= 1.000000 -0.000005 0.000021 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.632409520057E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491148 -0.000076217 0.002486183 2 6 -0.001650149 0.000681783 0.000336519 3 6 -0.001734505 -0.000943877 0.000515806 4 6 -0.000666395 0.000546080 0.002142408 5 1 0.000006520 -0.000012223 -0.000053661 6 1 -0.000291645 -0.000149545 0.000563787 7 6 0.000282785 0.000069114 0.000162431 8 6 -0.000292040 0.000109245 0.000467630 9 1 -0.000368282 0.000128906 0.000204149 10 6 -0.000321341 -0.000541318 -0.000324205 11 6 -0.000234252 0.000161527 -0.000507261 12 1 -0.000125925 0.000001913 0.000001053 13 1 -0.000008069 -0.000048990 -0.000102471 14 1 0.000026141 -0.000020776 -0.000098186 15 16 0.004485110 -0.000612476 -0.003443743 16 8 0.002015772 0.001479601 -0.002851721 17 8 0.000390464 -0.001457742 -0.000305300 18 1 -0.000310456 -0.000109293 0.000161130 19 1 -0.000712585 0.000794289 0.000645452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004485110 RMS 0.001123523 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 = 0.000007545 at pt 25 Maximum DWI gradient std dev = 0.240367037 at pt 61 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 1.61115 # 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 0.517691 -1.055584 1.224805 2 6 0 -0.643535 -0.606166 0.685286 3 6 0 -0.954571 0.829883 0.556500 4 6 0 -0.101165 1.797305 0.970400 5 1 0 -1.381233 -2.615584 0.238927 6 1 0 0.759382 -2.108721 1.297733 7 6 0 -1.617978 -1.556838 0.137244 8 6 0 -2.201743 1.199275 -0.120746 9 1 0 0.796954 1.620322 1.541016 10 6 0 -3.063785 0.270097 -0.585359 11 6 0 -2.764944 -1.145132 -0.444567 12 1 0 -2.406865 2.265539 -0.227068 13 1 0 -3.993882 0.541214 -1.081412 14 1 0 -3.496511 -1.853579 -0.833720 15 16 0 1.985384 -0.159097 -0.630752 16 8 0 1.487439 1.185067 -0.617942 17 8 0 3.218742 -0.682372 -0.158219 18 1 0 1.179457 -0.445985 1.823985 19 1 0 -0.300992 2.858732 0.815596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357020 0.000000 3 C 2.483782 1.474979 0.000000 4 C 2.930304 2.480348 1.354813 0.000000 5 H 2.647917 2.186594 3.486278 4.652656 0.000000 6 H 1.082972 2.144980 3.481731 4.013069 2.441355 7 C 2.448494 1.467538 2.512434 3.774274 1.089646 8 C 3.780240 2.517402 1.466476 2.441448 3.918641 9 H 2.708958 2.786491 2.159145 1.078677 4.937897 10 C 4.226239 2.870537 2.462923 3.678297 3.440578 11 C 3.683818 2.463215 2.860118 4.213762 2.131677 12 H 4.657341 3.491190 2.187292 2.639967 5.009434 13 H 5.312504 3.957591 3.464607 4.576128 4.305183 14 H 4.581281 3.464519 3.949069 5.302092 2.491109 15 S 2.530001 2.973725 3.321293 3.277939 4.257321 16 O 3.058864 3.073755 2.732925 2.328374 4.838228 17 O 3.057404 3.954047 4.496029 4.294690 5.005477 18 H 1.081001 2.155364 2.790776 2.720468 3.711698 19 H 4.019896 3.484226 2.147213 1.091110 5.609599 6 7 8 9 10 6 H 0.000000 7 C 2.702434 0.000000 8 C 4.660813 2.829046 0.000000 9 H 3.737159 4.230463 3.454116 0.000000 10 C 4.880719 2.439304 1.349946 4.609760 0.000000 11 C 4.047838 1.350384 2.432756 4.927210 1.453273 12 H 5.611086 3.919902 1.091008 3.715762 2.131128 13 H 5.939361 3.395861 2.137215 5.567200 1.088418 14 H 4.766636 2.135349 3.391854 6.011756 2.181498 15 S 3.003859 3.940522 4.431401 3.048815 5.067581 16 O 3.879293 4.210933 3.722562 2.308098 4.642399 17 O 3.194169 4.924007 5.737914 3.748980 6.368657 18 H 1.793905 3.450323 4.233364 2.120378 4.931816 19 H 5.102199 4.657453 2.691355 1.807036 4.036921 11 12 13 14 15 11 C 0.000000 12 H 3.436307 0.000000 13 H 2.181656 2.494358 0.000000 14 H 1.090196 4.303776 2.458407 0.000000 15 S 4.855157 5.033257 6.036983 5.741397 0.000000 16 O 4.852077 4.060271 5.538432 5.841206 1.433489 17 O 6.008381 6.351564 7.373696 6.850011 1.420660 18 H 4.603633 4.941749 6.014926 5.559622 2.599530 19 H 4.867238 2.423578 4.754679 5.927686 4.052990 16 17 18 19 16 O 0.000000 17 O 2.587679 0.000000 18 H 2.952658 2.853716 0.000000 19 H 2.838075 5.086871 3.758953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9137193 0.6701766 0.5810814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6122557709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002188 0.000388 0.002290 Rot= 1.000000 -0.000244 0.000252 -0.000166 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650496632954E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005784547 -0.000144846 0.002961585 2 6 0.003495012 -0.001892107 0.001537059 3 6 0.002333482 0.004431019 0.001358473 4 6 -0.008585458 0.002349938 0.003445837 5 1 0.000037530 0.000084442 0.000111954 6 1 0.000451458 0.000922854 -0.001125318 7 6 -0.001350984 -0.000277227 -0.000967554 8 6 -0.002387019 -0.000565040 -0.000220982 9 1 0.001327977 -0.000212137 -0.000321974 10 6 0.000085866 0.001020784 -0.000322836 11 6 0.001021643 -0.001330743 -0.000310641 12 1 0.000317106 -0.000056709 0.000076467 13 1 0.000121409 0.000116558 0.000230513 14 1 0.000048962 0.000076313 0.000176653 15 16 0.001563033 0.004605996 -0.002839695 16 8 0.004174429 -0.004326584 -0.002385816 17 8 0.000331540 -0.001087693 -0.000259155 18 1 0.000927753 0.000488580 -0.000176444 19 1 0.001870809 -0.004203399 -0.000968126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008585458 RMS 0.002271299 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 = 0.000098964 at pt 24 Maximum DWI gradient std dev = 0.664641256 at pt 26 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26004 NET REACTION COORDINATE UP TO THIS POINT = 1.87119 # 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 0.503122 -1.057913 1.242509 2 6 0 -0.645178 -0.607598 0.691419 3 6 0 -0.959106 0.834252 0.563330 4 6 0 -0.121251 1.801498 0.988744 5 1 0 -1.381265 -2.616131 0.238688 6 1 0 0.759376 -2.106320 1.297731 7 6 0 -1.619899 -1.557982 0.135407 8 6 0 -2.208071 1.198910 -0.119544 9 1 0 0.793519 1.620883 1.539937 10 6 0 -3.065672 0.269987 -0.586865 11 6 0 -2.764537 -1.147564 -0.447257 12 1 0 -2.410705 2.265601 -0.224511 13 1 0 -3.995810 0.540193 -1.082547 14 1 0 -3.496148 -1.855025 -0.836893 15 16 0 1.993459 -0.154385 -0.637484 16 8 0 1.501361 1.181069 -0.629261 17 8 0 3.218717 -0.686630 -0.157337 18 1 0 1.179664 -0.442032 1.823369 19 1 0 -0.297461 2.851820 0.811281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350954 0.000000 3 C 2.485897 1.481178 0.000000 4 C 2.937766 2.483272 1.348533 0.000000 5 H 2.643220 2.186548 3.491240 4.654638 0.000000 6 H 1.080682 2.141625 3.484177 4.017713 2.442094 7 C 2.446009 1.470531 2.518442 3.776272 1.089629 8 C 3.781402 2.522650 1.469423 2.438489 3.920009 9 H 2.710856 2.784952 2.155051 1.083162 4.937126 10 C 4.224478 2.874536 2.465555 3.673919 3.442157 11 C 3.679802 2.465731 2.865041 4.212603 2.130881 12 H 4.657067 3.494464 2.185541 2.632294 5.010549 13 H 5.310387 3.961201 3.466547 4.570923 4.306262 14 H 4.577494 3.466964 3.953405 5.300286 2.491764 15 S 2.563560 2.988945 3.337215 3.307883 4.268095 16 O 3.084322 3.090494 2.756167 2.373972 4.845781 17 O 3.077641 3.956807 4.504071 4.319684 5.003962 18 H 1.083705 2.153781 2.791225 2.724409 3.714333 19 H 4.014088 3.478915 2.137717 1.079685 5.603658 6 7 8 9 10 6 H 0.000000 7 C 2.704186 0.000000 8 C 4.662505 2.830441 0.000000 9 H 3.735220 4.231131 3.455644 0.000000 10 C 4.881550 2.439961 1.347875 4.608857 0.000000 11 C 4.047489 1.348383 2.433719 4.926764 1.455893 12 H 5.610733 3.921059 1.090829 3.714295 2.131374 13 H 5.939828 3.395689 2.134782 5.566236 1.088058 14 H 4.767521 2.133990 3.391201 6.011031 2.182544 15 S 3.012983 3.952696 4.444381 3.054929 5.077151 16 O 3.882108 4.222485 3.744331 2.323768 4.657216 17 O 3.190783 4.925155 5.745147 3.753258 6.371276 18 H 1.795213 3.454289 4.236077 2.117796 4.933465 19 H 5.092808 4.653171 2.692393 1.798995 4.035303 11 12 13 14 15 11 C 0.000000 12 H 3.438678 0.000000 13 H 2.183610 2.495159 0.000000 14 H 1.089757 4.304968 2.459080 0.000000 15 S 4.864270 5.042176 6.045814 5.750455 0.000000 16 O 4.863491 4.079742 5.552935 5.851160 1.423258 17 O 6.007981 6.356931 7.376348 6.849551 1.419536 18 H 4.605458 4.941238 6.016199 5.562082 2.607834 19 H 4.864716 2.425349 4.754786 5.924733 4.047777 16 17 18 19 16 O 0.000000 17 O 2.580760 0.000000 18 H 2.958604 2.853202 0.000000 19 H 2.846460 5.081571 3.749091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9001533 0.6667126 0.5793324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2785993694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001450 0.000265 0.001444 Rot= 1.000000 -0.000111 0.000159 -0.000115 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.730769669258E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230407 0.000550002 0.003012728 2 6 -0.002009133 0.000999855 0.000087123 3 6 -0.002021944 -0.001349564 0.000422451 4 6 -0.000167591 0.000031768 0.002719189 5 1 -0.000017393 -0.000022770 -0.000010658 6 1 -0.000008866 -0.000305670 0.000097744 7 6 0.000526150 0.000123970 0.000230309 8 6 -0.000316717 0.000102996 0.000737970 9 1 -0.000830497 0.000149939 0.000011841 10 6 -0.000337560 -0.000772136 -0.000443773 11 6 -0.000208623 0.000264070 -0.000762439 12 1 -0.000077198 0.000021278 -0.000022702 13 1 -0.000047627 -0.000022529 -0.000009468 14 1 -0.000027594 -0.000014053 -0.000020286 15 16 0.004649622 -0.001314051 -0.003200073 16 8 0.001575127 0.002215025 -0.002606871 17 8 0.000334405 -0.001557063 -0.000310733 18 1 -0.000415281 -0.000356348 0.000009920 19 1 -0.000368872 0.001255282 0.000057728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649622 RMS 0.001212753 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= -0.0007303675 Current lowest Hessian eigenvalue = 0.0001285394 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000040740 at pt 27 Maximum DWI gradient std dev = 0.277743767 at pt 28 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 2.13915 # 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 0.494737 -1.055060 1.256901 2 6 0 -0.650021 -0.605584 0.696067 3 6 0 -0.966392 0.835163 0.568455 4 6 0 -0.131889 1.803273 1.000594 5 1 0 -1.380198 -2.615348 0.237859 6 1 0 0.751498 -2.103991 1.309774 7 6 0 -1.620077 -1.557393 0.135073 8 6 0 -2.214271 1.198414 -0.116317 9 1 0 0.779875 1.623157 1.549731 10 6 0 -3.067935 0.267959 -0.589165 11 6 0 -2.763872 -1.148668 -0.451437 12 1 0 -2.419333 2.264786 -0.220449 13 1 0 -3.997844 0.537129 -1.085985 14 1 0 -3.493229 -1.857277 -0.843343 15 16 0 2.003182 -0.153593 -0.644764 16 8 0 1.512408 1.184712 -0.640887 17 8 0 3.221378 -0.695951 -0.159246 18 1 0 1.170999 -0.440717 1.834604 19 1 0 -0.313430 2.856394 0.830408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351679 0.000000 3 C 2.486323 1.480584 0.000000 4 C 2.937418 2.482699 1.349213 0.000000 5 H 2.643545 2.186839 3.490925 4.654487 0.000000 6 H 1.081193 2.141522 3.484153 4.017795 2.440208 7 C 2.446074 1.470259 2.517826 3.775964 1.089668 8 C 3.781878 2.522153 1.469036 2.439192 3.919936 9 H 2.709225 2.782199 2.152506 1.079494 4.934759 10 C 4.225041 2.874232 2.465419 3.674900 3.441785 11 C 3.680450 2.465780 2.864734 4.213037 2.130923 12 H 4.657869 3.494208 2.185687 2.633693 5.010544 13 H 5.311070 3.960987 3.466367 4.571929 4.306128 14 H 4.578040 3.467037 3.953140 5.300786 2.491700 15 S 2.589281 3.006927 3.356770 3.330924 4.276274 16 O 3.107062 3.109455 2.780134 2.404328 4.855905 17 O 3.093380 3.965787 4.517884 4.340017 5.001628 18 H 1.080967 2.153965 2.792749 2.725543 3.713116 19 H 4.016777 3.480895 2.140175 1.082119 5.606163 6 7 8 9 10 6 H 0.000000 7 C 2.702418 0.000000 8 C 4.662124 2.830324 0.000000 9 H 3.734972 4.228111 3.452684 0.000000 10 C 4.880593 2.439820 1.348360 4.606200 0.000000 11 C 4.046274 1.348820 2.433755 4.924005 1.455423 12 H 5.610879 3.921002 1.090891 3.712163 2.131655 13 H 5.938975 3.395847 2.135108 5.563546 1.088123 14 H 4.765972 2.134461 3.391393 6.008297 2.182226 15 S 3.031663 3.963181 4.460279 3.077195 5.088912 16 O 3.898670 4.234822 3.763443 2.351095 4.671472 17 O 3.200142 4.926297 5.756453 3.776215 6.377258 18 H 1.793853 3.453329 4.237086 2.119836 4.934111 19 H 5.096006 4.655355 2.694138 1.798225 4.037633 11 12 13 14 15 11 C 0.000000 12 H 3.438565 0.000000 13 H 2.183403 2.495125 0.000000 14 H 1.089807 4.304956 2.459002 0.000000 15 S 4.873638 5.058383 6.056738 5.757821 0.000000 16 O 4.875153 4.099015 5.566000 5.860980 1.425459 17 O 6.009455 6.370819 7.382174 6.848549 1.419113 18 H 4.605474 4.943023 6.016890 5.561751 2.631014 19 H 4.867064 2.426753 4.756727 5.927162 4.074659 16 17 18 19 16 O 0.000000 17 O 2.586397 0.000000 18 H 2.981046 2.871347 0.000000 19 H 2.879742 5.108173 3.752716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8870097 0.6629489 0.5772800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8439032872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000473 0.000003 0.000345 Rot= 1.000000 -0.000062 0.000083 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779540338328E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001939891 -0.000011148 0.001317614 2 6 -0.000227867 -0.000012535 0.000986549 3 6 -0.000770442 0.000387936 0.000934884 4 6 -0.002670857 0.000478136 0.001434976 5 1 0.000025402 0.000018983 -0.000016641 6 1 -0.000099656 -0.000077104 0.000250853 7 6 -0.000168932 0.000034020 -0.000186638 8 6 -0.000904259 -0.000168470 0.000154380 9 1 0.000728856 -0.000134230 0.000529506 10 6 -0.000124623 0.000056394 -0.000145269 11 6 0.000255385 -0.000290932 -0.000365570 12 1 -0.000069107 -0.000029447 0.000052286 13 1 0.000014862 -0.000018324 -0.000058311 14 1 0.000063996 -0.000008706 -0.000072511 15 16 0.003208770 0.001565499 -0.002713280 16 8 0.002713435 -0.001055811 -0.002146391 17 8 -0.000056994 -0.001144784 -0.000410982 18 1 0.000199619 0.000390706 0.000358544 19 1 -0.000177696 0.000019817 0.000096001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208770 RMS 0.000980437 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 = 0.000003553 at pt 18 Maximum DWI gradient std dev = 0.209670771 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 2.40811 # 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 0.485174 -1.054258 1.269797 2 6 0 -0.653713 -0.604897 0.701808 3 6 0 -0.972100 0.837022 0.574946 4 6 0 -0.144603 1.806087 1.013384 5 1 0 -1.378655 -2.614981 0.236207 6 1 0 0.743276 -2.102912 1.326403 7 6 0 -1.620698 -1.557374 0.134737 8 6 0 -2.219261 1.198127 -0.114152 9 1 0 0.776274 1.625173 1.553447 10 6 0 -3.069137 0.267119 -0.590875 11 6 0 -2.762888 -1.149870 -0.454415 12 1 0 -2.425347 2.264309 -0.217593 13 1 0 -3.997700 0.535060 -1.090947 14 1 0 -3.489764 -1.858734 -0.850216 15 16 0 2.012122 -0.151601 -0.652723 16 8 0 1.524834 1.183633 -0.652731 17 8 0 3.222521 -0.702367 -0.160872 18 1 0 1.165837 -0.434597 1.839748 19 1 0 -0.329235 2.859218 0.847668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.486646 1.482092 0.000000 4 C 2.940059 2.483771 1.347615 0.000000 5 H 2.641596 2.186953 3.492329 4.655399 0.000000 6 H 1.081432 2.141435 3.485744 4.020769 2.439946 7 C 2.444624 1.471000 2.519444 3.776738 1.089685 8 C 3.781868 2.523416 1.469920 2.438269 3.920353 9 H 2.710083 2.782691 2.153011 1.082780 4.935358 10 C 4.223892 2.875015 2.466069 3.673550 3.442135 11 C 3.678581 2.466265 2.866051 4.212782 2.130636 12 H 4.657934 3.495186 2.185679 2.631931 5.010885 13 H 5.309916 3.961782 3.467079 4.570566 4.306216 14 H 4.576219 3.467574 3.954342 5.300380 2.491788 15 S 2.615807 3.024386 3.374927 3.355581 4.284369 16 O 3.128125 3.127249 2.803927 2.439346 4.863120 17 O 3.108651 3.972268 4.528354 4.359903 4.998659 18 H 1.082647 2.152829 2.790612 2.724115 3.714817 19 H 4.019546 3.482334 2.139375 1.081958 5.607319 6 7 8 9 10 6 H 0.000000 7 C 2.702971 0.000000 8 C 4.663548 2.830726 0.000000 9 H 3.735138 4.229282 3.454922 0.000000 10 C 4.881341 2.439931 1.347713 4.607561 0.000000 11 C 4.046330 1.348242 2.434008 4.925245 1.456113 12 H 5.612193 3.921333 1.090832 3.714223 2.131331 13 H 5.939640 3.395691 2.134626 5.565249 1.088161 14 H 4.766123 2.134094 3.391219 6.009517 2.182529 15 S 3.055245 3.974126 4.473973 3.090540 5.098858 16 O 3.915250 4.245893 3.782662 2.371186 4.684912 17 O 3.212502 4.926987 5.764292 3.786880 6.380421 18 H 1.795927 3.454341 4.235847 2.115746 4.933086 19 H 5.099234 4.656440 2.693793 1.800872 4.036762 11 12 13 14 15 11 C 0.000000 12 H 3.438987 0.000000 13 H 2.183786 2.495063 0.000000 14 H 1.089723 4.304960 2.458902 0.000000 15 S 4.882273 5.071202 6.064776 5.764032 0.000000 16 O 4.885604 4.118390 5.577729 5.868662 1.421373 17 O 6.009289 6.379874 7.384298 6.845959 1.417860 18 H 4.605397 4.940987 6.015923 5.562257 2.647395 19 H 4.867327 2.425363 4.755793 5.927126 4.098555 16 17 18 19 16 O 0.000000 17 O 2.584776 0.000000 18 H 2.993326 2.881689 0.000000 19 H 2.914850 5.130011 3.750824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8746308 0.6595499 0.5755448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4754476664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000151 0.000082 0.000161 Rot= 1.000000 -0.000021 0.000019 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822884658965E-02 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214212 0.000182921 0.002039144 2 6 -0.001271713 0.000423801 0.000370365 3 6 -0.001306411 -0.000349857 0.000579743 4 6 -0.000373867 0.000595528 0.001670149 5 1 0.000012973 0.000005062 -0.000026088 6 1 -0.000186390 0.000142464 0.000276480 7 6 0.000079291 0.000053131 0.000111975 8 6 -0.000555960 0.000037918 0.000559333 9 1 -0.000820960 0.000199961 -0.000045762 10 6 -0.000305688 -0.000389337 -0.000298271 11 6 -0.000035222 -0.000015328 -0.000532221 12 1 -0.000107971 0.000003635 0.000037336 13 1 0.000008254 -0.000042618 -0.000060593 14 1 0.000047239 -0.000012973 -0.000095395 15 16 0.003603743 -0.000410222 -0.002675981 16 8 0.001656734 0.001232893 -0.002042393 17 8 0.000332425 -0.001446294 -0.000265615 18 1 -0.000327686 -0.000208970 0.000021494 19 1 -0.000234578 -0.000001713 0.000376301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603743 RMS 0.000889866 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 = 0.000003125 at pt 24 Maximum DWI gradient std dev = 0.202292083 at pt 59 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 2.67700 # 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 0.477052 -1.051307 1.283799 2 6 0 -0.658569 -0.603269 0.706667 3 6 0 -0.979124 0.838022 0.580096 4 6 0 -0.155692 1.808539 1.025005 5 1 0 -1.376727 -2.614323 0.234091 6 1 0 0.731824 -2.099959 1.349514 7 6 0 -1.621104 -1.557043 0.134611 8 6 0 -2.225472 1.197669 -0.110750 9 1 0 0.760616 1.629839 1.566114 10 6 0 -3.071137 0.265279 -0.593024 11 6 0 -2.761913 -1.151079 -0.458709 12 1 0 -2.435050 2.263439 -0.211998 13 1 0 -3.998211 0.531765 -1.096734 14 1 0 -3.484723 -1.860928 -0.860369 15 16 0 2.020966 -0.150709 -0.659622 16 8 0 1.535763 1.186312 -0.663077 17 8 0 3.224328 -0.710947 -0.162774 18 1 0 1.156366 -0.429691 1.850236 19 1 0 -0.348516 2.862026 0.870366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.487008 1.481922 0.000000 4 C 2.940418 2.484158 1.348290 0.000000 5 H 2.642235 2.187103 3.492347 4.655983 0.000000 6 H 1.081156 2.141618 3.485839 4.021113 2.440231 7 C 2.445130 1.470852 2.519311 3.777217 1.089705 8 C 3.782367 2.523238 1.469694 2.438666 3.920531 9 H 2.710840 2.781997 2.150790 1.079052 4.935122 10 C 4.224395 2.874727 2.465921 3.674165 3.441984 11 C 3.679291 2.466222 2.866004 4.213447 2.130679 12 H 4.658894 3.495403 2.186081 2.632980 5.011148 13 H 5.310464 3.961535 3.467050 4.571310 4.305942 14 H 4.576964 3.467629 3.954402 5.301138 2.491804 15 S 2.640385 3.041622 3.393380 3.378529 4.290971 16 O 3.149307 3.145455 2.826914 2.469374 4.871584 17 O 3.123450 3.980504 4.540943 4.379859 4.995002 18 H 1.081076 2.152179 2.789385 2.722531 3.714984 19 H 4.020779 3.482986 2.139746 1.082094 5.608249 6 7 8 9 10 6 H 0.000000 7 C 2.703149 0.000000 8 C 4.663938 2.830883 0.000000 9 H 3.736193 4.228239 3.451864 0.000000 10 C 4.881631 2.439858 1.347994 4.605023 0.000000 11 C 4.046757 1.348437 2.434227 4.923579 1.455930 12 H 5.613079 3.921572 1.090890 3.711524 2.131298 13 H 5.939977 3.395580 2.134992 5.562639 1.088211 14 H 4.766548 2.134340 3.391556 6.008009 2.182495 15 S 3.081897 3.984125 4.489055 3.116526 5.109501 16 O 3.936549 4.257711 3.801589 2.401429 4.698589 17 O 3.229387 4.927730 5.774586 3.812901 6.385218 18 H 1.794646 3.453785 4.234454 2.116367 4.931967 19 H 5.100785 4.657143 2.693629 1.797921 4.036987 11 12 13 14 15 11 C 0.000000 12 H 3.438989 0.000000 13 H 2.183454 2.494980 0.000000 14 H 1.089802 4.304951 2.458560 0.000000 15 S 4.890505 5.087687 6.073493 5.768687 0.000000 16 O 4.896446 4.138965 5.589396 5.876212 1.422342 17 O 6.009690 6.393587 7.387941 6.842547 1.417323 18 H 4.604839 4.940044 6.014873 5.561971 2.669223 19 H 4.867847 2.425581 4.756035 5.927691 4.126969 16 17 18 19 16 O 0.000000 17 O 2.588657 0.000000 18 H 3.012001 2.899617 0.000000 19 H 2.951266 5.157395 3.749695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8617236 0.6560374 0.5736693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0677465341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001021 0.000146 0.000951 Rot= 1.000000 -0.000059 0.000151 -0.000082 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862713165651E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001999281 0.000310268 0.001369413 2 6 0.000221046 -0.000259708 0.001020270 3 6 -0.000255237 0.000867567 0.000880223 4 6 -0.002914036 0.000133209 0.001104576 5 1 0.000016674 0.000026652 0.000010767 6 1 -0.000023375 0.000091332 -0.000000227 7 6 -0.000244949 0.000003838 -0.000139916 8 6 -0.001000115 -0.000170984 0.000192496 9 1 0.000888362 -0.000197446 0.000384839 10 6 -0.000137034 0.000045157 -0.000213761 11 6 0.000287516 -0.000330745 -0.000461618 12 1 -0.000033199 -0.000031521 0.000045740 13 1 0.000006006 -0.000006575 0.000005561 14 1 0.000065641 0.000017358 -0.000022497 15 16 0.002598543 0.001309056 -0.002318132 16 8 0.002285358 -0.000723414 -0.001705685 17 8 0.000165736 -0.001208347 -0.000294519 18 1 0.000169625 0.000195889 0.000110241 19 1 -0.000097281 -0.000071588 0.000032229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914036 RMS 0.000890752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005355 at pt 24 Maximum DWI gradient std dev = 0.242074654 at pt 28 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 2.94591 # 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 0.467625 -1.049890 1.296227 2 6 0 -0.662277 -0.602457 0.712513 3 6 0 -0.985025 0.840232 0.586385 4 6 0 -0.168508 1.811071 1.037108 5 1 0 -1.375710 -2.613799 0.234003 6 1 0 0.725091 -2.097591 1.360579 7 6 0 -1.621946 -1.556953 0.134694 8 6 0 -2.231477 1.197241 -0.107840 9 1 0 0.758404 1.630616 1.567868 10 6 0 -3.072800 0.264152 -0.594773 11 6 0 -2.760773 -1.152490 -0.462230 12 1 0 -2.442496 2.262798 -0.207577 13 1 0 -3.999160 0.529378 -1.100310 14 1 0 -3.481028 -1.862671 -0.867335 15 16 0 2.030145 -0.148538 -0.667303 16 8 0 1.548582 1.186217 -0.674609 17 8 0 3.225544 -0.718538 -0.164069 18 1 0 1.151894 -0.425657 1.855341 19 1 0 -0.364087 2.864612 0.887888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348182 0.000000 3 C 2.487293 1.483720 0.000000 4 C 2.942262 2.484812 1.346247 0.000000 5 H 2.640458 2.187111 3.493871 4.656371 0.000000 6 H 1.080790 2.140141 3.486355 4.022536 2.439060 7 C 2.443886 1.471700 2.521148 3.777621 1.089687 8 C 3.782348 2.524734 1.470730 2.437937 3.920870 9 H 2.709881 2.781471 2.151176 1.083253 4.934440 10 C 4.223410 2.875870 2.466943 3.672997 3.442322 11 C 3.677669 2.467031 2.867719 4.213140 2.130390 12 H 4.658769 3.496489 2.185931 2.631410 5.011409 13 H 5.309392 3.962596 3.467936 4.570031 4.306093 14 H 4.575311 3.468345 3.955884 5.300573 2.491887 15 S 2.666336 3.059259 3.411839 3.402817 4.299966 16 O 3.170620 3.164073 2.851136 2.503760 4.880285 17 O 3.138212 3.987107 4.552124 4.400153 4.992196 18 H 1.081896 2.151402 2.789112 2.723219 3.715574 19 H 4.022662 3.484285 2.138828 1.081881 5.609272 6 7 8 9 10 6 H 0.000000 7 C 2.702530 0.000000 8 C 4.664062 2.831243 0.000000 9 H 3.734114 4.228552 3.454736 0.000000 10 C 4.881107 2.439983 1.347436 4.606774 0.000000 11 C 4.045627 1.347900 2.434540 4.924590 1.456641 12 H 5.612995 3.921855 1.090819 3.714515 2.131148 13 H 5.939317 3.395461 2.134418 5.564738 1.088143 14 H 4.765525 2.133943 3.391352 6.008831 2.182731 15 S 3.100689 3.995573 4.503947 3.127091 5.120119 16 O 3.950129 4.269918 3.822329 2.418795 4.713146 17 O 3.237067 4.928525 5.783810 3.821637 6.389078 18 H 1.795080 3.454656 4.234983 2.113228 4.932234 19 H 5.102275 4.658299 2.694206 1.801418 4.037053 11 12 13 14 15 11 C 0.000000 12 H 3.439526 0.000000 13 H 2.183902 2.494978 0.000000 14 H 1.089603 4.305034 2.458584 0.000000 15 S 4.899272 5.102000 6.082728 5.775057 0.000000 16 O 4.907667 4.160030 5.602687 5.884712 1.418988 17 O 6.009426 6.404447 7.391224 6.839717 1.416730 18 H 4.605256 4.939945 6.015091 5.562548 2.685489 19 H 4.868679 2.425285 4.756049 5.928181 4.150909 16 17 18 19 16 O 0.000000 17 O 2.588619 0.000000 18 H 3.025912 2.909265 0.000000 19 H 2.986086 5.179869 3.749672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497785 0.6525585 0.5717894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6971290890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000188 0.000084 0.000219 Rot= 1.000000 -0.000057 0.000015 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899471081186E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026842 0.000275769 0.001618153 2 6 -0.001381909 0.000651804 0.000175480 3 6 -0.001435263 -0.000668312 0.000404172 4 6 0.000224467 0.000646739 0.001624004 5 1 0.000009056 -0.000011069 -0.000021431 6 1 -0.000088608 -0.000115600 0.000267048 7 6 0.000132775 0.000098145 0.000160021 8 6 -0.000491151 -0.000015714 0.000582827 9 1 -0.001057909 0.000275821 -0.000230143 10 6 -0.000229940 -0.000396165 -0.000218777 11 6 -0.000000644 0.000068471 -0.000493269 12 1 -0.000107884 -0.000002964 0.000037849 13 1 -0.000013791 -0.000031987 -0.000070345 14 1 0.000032638 -0.000025970 -0.000097469 15 16 0.003298525 -0.000525768 -0.002155131 16 8 0.001495742 0.001108783 -0.001626320 17 8 0.000028222 -0.001184761 -0.000339045 18 1 -0.000247056 -0.000066151 0.000079912 19 1 -0.000140428 -0.000081071 0.000302466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003298525 RMS 0.000805354 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 = 0.000004788 at pt 24 Maximum DWI gradient std dev = 0.277139971 at pt 58 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 3.21474 # 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 0.459950 -1.045771 1.309591 2 6 0 -0.667594 -0.600360 0.717316 3 6 0 -0.992872 0.841037 0.591546 4 6 0 -0.179451 1.813392 1.048233 5 1 0 -1.373589 -2.612954 0.232396 6 1 0 0.714654 -2.093916 1.384488 7 6 0 -1.622230 -1.556463 0.134776 8 6 0 -2.238530 1.196603 -0.103782 9 1 0 0.741055 1.636052 1.581367 10 6 0 -3.075042 0.262002 -0.597009 11 6 0 -2.759401 -1.153725 -0.467110 12 1 0 -2.453942 2.261641 -0.200353 13 1 0 -3.999988 0.525640 -1.106277 14 1 0 -3.474916 -1.865173 -0.878839 15 16 0 2.038969 -0.148018 -0.673866 16 8 0 1.560160 1.188890 -0.683762 17 8 0 3.227118 -0.727265 -0.166610 18 1 0 1.141814 -0.417939 1.865700 19 1 0 -0.382621 2.866482 0.908741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349272 0.000000 3 C 2.487233 1.482987 0.000000 4 C 2.941420 2.484751 1.347476 0.000000 5 H 2.641643 2.187261 3.493421 4.656619 0.000000 6 H 1.081245 2.141597 3.486883 4.022380 2.440794 7 C 2.444682 1.471331 2.520464 3.777822 1.089737 8 C 3.782547 2.524108 1.470229 2.438725 3.920952 9 H 2.710177 2.780722 2.149022 1.078430 4.934116 10 C 4.223927 2.875226 2.466450 3.673974 3.442126 11 C 3.678660 2.466726 2.867133 4.213810 2.130524 12 H 4.659364 3.496314 2.186309 2.633099 5.011598 13 H 5.310066 3.962098 3.467683 4.571294 4.305902 14 H 4.576441 3.468216 3.955521 5.301466 2.491906 15 S 2.689491 3.076603 3.430971 3.425513 4.306132 16 O 3.190240 3.182346 2.874958 2.532993 4.888788 17 O 3.152433 3.995775 4.565380 4.419897 4.988140 18 H 1.080911 2.150818 2.786642 2.718975 3.716588 19 H 4.021981 3.483798 2.139029 1.081543 5.609250 6 7 8 9 10 6 H 0.000000 7 C 2.704009 0.000000 8 C 4.665165 2.831273 0.000000 9 H 3.735254 4.227280 3.451199 0.000000 10 C 4.882466 2.439874 1.347777 4.603904 0.000000 11 C 4.047398 1.348192 2.434616 4.922632 1.456292 12 H 5.614499 3.921986 1.090887 3.711320 2.131116 13 H 5.940862 3.395452 2.134929 5.561829 1.088294 14 H 4.767334 2.134282 3.391731 6.007129 2.182705 15 S 3.126843 4.005247 4.519956 3.154927 5.130997 16 O 3.971064 4.281889 3.842718 2.449836 4.727763 17 O 3.253631 4.928954 5.794699 3.849832 6.393834 18 H 1.795252 3.454312 4.232296 2.111950 4.930429 19 H 5.102538 4.658121 2.694086 1.796950 4.037293 11 12 13 14 15 11 C 0.000000 12 H 3.439359 0.000000 13 H 2.183543 2.494927 0.000000 14 H 1.089789 4.305035 2.458336 0.000000 15 S 4.906990 5.120247 6.091782 5.778716 0.000000 16 O 4.918678 4.183001 5.615485 5.892143 1.420099 17 O 6.009208 6.419435 7.394851 6.835157 1.415816 18 H 4.604656 4.937427 6.013412 5.562479 2.706869 19 H 4.868687 2.426169 4.756595 5.928431 4.178032 16 17 18 19 16 O 0.000000 17 O 2.591881 0.000000 18 H 3.042478 2.928218 0.000000 19 H 3.020724 5.205921 3.745276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8378292 0.6490510 0.5698946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3062014025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001144 0.000171 0.001043 Rot= 1.000000 -0.000046 0.000169 -0.000099 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932751257540E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001859571 0.000337232 0.001048547 2 6 0.000429491 -0.000386601 0.001050958 3 6 -0.000051310 0.001018653 0.000909358 4 6 -0.003034710 -0.000144226 0.000744974 5 1 0.000016297 0.000032703 0.000012512 6 1 -0.000025748 0.000244914 -0.000091542 7 6 -0.000260582 -0.000007115 -0.000165442 8 6 -0.000995718 -0.000181034 0.000135593 9 1 0.001116067 -0.000268651 0.000447411 10 6 -0.000127240 0.000094864 -0.000171420 11 6 0.000321623 -0.000372174 -0.000410229 12 1 -0.000014799 -0.000039436 0.000041097 13 1 0.000022525 -0.000002961 0.000028636 14 1 0.000075286 0.000038844 0.000004604 15 16 0.001997178 0.001350238 -0.002005172 16 8 0.002088257 -0.000777024 -0.001357454 17 8 0.000263981 -0.001167679 -0.000203807 18 1 0.000121926 0.000106697 0.000069509 19 1 -0.000082952 0.000122756 -0.000088131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034710 RMS 0.000828660 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 = 0.000006893 at pt 23 Maximum DWI gradient std dev = 0.331955061 at pt 28 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 3.48351 # 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 0.450949 -1.043796 1.321099 2 6 0 -0.671512 -0.599401 0.723483 3 6 0 -0.999293 0.843330 0.598429 4 6 0 -0.192518 1.816040 1.059694 5 1 0 -1.372062 -2.612341 0.232013 6 1 0 0.709084 -2.090518 1.392911 7 6 0 -1.622876 -1.556340 0.134811 8 6 0 -2.245073 1.196049 -0.100402 9 1 0 0.738900 1.637159 1.582892 10 6 0 -3.076863 0.260683 -0.598623 11 6 0 -2.758003 -1.155252 -0.470799 12 1 0 -2.462281 2.260794 -0.195129 13 1 0 -4.001057 0.522955 -1.109742 14 1 0 -3.470611 -1.867051 -0.886287 15 16 0 2.048154 -0.145794 -0.681531 16 8 0 1.573477 1.189138 -0.694877 17 8 0 3.228121 -0.735555 -0.167659 18 1 0 1.136355 -0.414476 1.871826 19 1 0 -0.398088 2.869379 0.924287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347053 0.000000 3 C 2.487308 1.484773 0.000000 4 C 2.942966 2.485322 1.345294 0.000000 5 H 2.640040 2.187291 3.494979 4.656924 0.000000 6 H 1.080471 2.139535 3.486720 4.023073 2.439498 7 C 2.443508 1.472196 2.522343 3.778132 1.089722 8 C 3.782341 2.525573 1.471306 2.437866 3.921285 9 H 2.709054 2.780296 2.149569 1.083178 4.933486 10 C 4.222850 2.876356 2.467531 3.672683 3.442466 11 C 3.677050 2.467535 2.868909 4.213395 2.130231 12 H 4.658988 3.497344 2.186154 2.631389 5.011833 13 H 5.308866 3.963113 3.468584 4.569845 4.306042 14 H 4.574816 3.468898 3.957014 5.300745 2.491980 15 S 2.714405 3.094577 3.450159 3.449822 4.314660 16 O 3.210954 3.201655 2.900237 2.567151 4.897608 17 O 3.166085 4.002475 4.577205 4.440474 4.984350 18 H 1.081261 2.149714 2.786505 2.720416 3.716416 19 H 4.023837 3.485328 2.138341 1.081719 5.610447 6 7 8 9 10 6 H 0.000000 7 C 2.702998 0.000000 8 C 4.664606 2.831625 0.000000 9 H 3.732634 4.227689 3.454294 0.000000 10 C 4.881368 2.439996 1.347223 4.605838 0.000000 11 C 4.045841 1.347646 2.434935 4.923772 1.457011 12 H 5.613674 3.922241 1.090795 3.714544 2.130953 13 H 5.939608 3.395310 2.134316 5.564073 1.088193 14 H 4.765977 2.133849 3.391481 6.008021 2.182897 15 S 3.142987 4.016530 4.535422 3.165546 5.141780 16 O 3.982735 4.294497 3.864553 2.466875 4.743096 17 O 3.258351 4.929234 5.804435 3.858811 6.397738 18 H 1.794725 3.454624 4.232910 2.109659 4.930534 19 H 5.103530 4.659438 2.694694 1.801351 4.037374 11 12 13 14 15 11 C 0.000000 12 H 3.439886 0.000000 13 H 2.183989 2.494881 0.000000 14 H 1.089540 4.305059 2.458339 0.000000 15 S 4.915543 5.135395 6.101110 5.784585 0.000000 16 O 4.930325 4.205418 5.629506 5.900827 1.416877 17 O 6.008471 6.431138 7.398134 6.831524 1.415699 18 H 4.604635 4.937565 6.013445 5.562491 2.724555 19 H 4.869612 2.425770 4.756508 5.928941 4.201668 16 17 18 19 16 O 0.000000 17 O 2.592344 0.000000 18 H 3.057878 2.939061 0.000000 19 H 3.054828 5.228507 3.746471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8262827 0.6455933 0.5679636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9408340957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000230 0.000121 0.000226 Rot= 1.000000 -0.000067 0.000018 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.963991964022E-02 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123862 0.000227279 0.001311880 2 6 -0.001443263 0.000707686 0.000014331 3 6 -0.001483802 -0.000804920 0.000256653 4 6 0.000512410 0.000705811 0.001433529 5 1 0.000008268 -0.000002595 -0.000014436 6 1 -0.000037384 -0.000210597 0.000216337 7 6 0.000190268 0.000112435 0.000166339 8 6 -0.000443922 -0.000032590 0.000588901 9 1 -0.001072934 0.000272081 -0.000225023 10 6 -0.000210859 -0.000400248 -0.000175833 11 6 0.000003223 0.000098203 -0.000454214 12 1 -0.000093466 -0.000001681 0.000029131 13 1 -0.000010320 -0.000027052 -0.000056205 14 1 0.000024611 -0.000023593 -0.000078443 15 16 0.003036618 -0.000761548 -0.001704972 16 8 0.001309639 0.001135045 -0.001299401 17 8 -0.000204896 -0.000943986 -0.000388169 18 1 -0.000123989 0.000030490 0.000150598 19 1 -0.000084066 -0.000080219 0.000228996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036618 RMS 0.000739302 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 = 0.000005670 at pt 24 Maximum DWI gradient std dev = 0.330512659 at pt 57 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 3.75236 # 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 0.443572 -1.039325 1.333708 2 6 0 -0.677118 -0.596999 0.728378 3 6 0 -1.007802 0.844199 0.603752 4 6 0 -0.203582 1.818510 1.070296 5 1 0 -1.369612 -2.611254 0.230750 6 1 0 0.699961 -2.086534 1.413781 7 6 0 -1.622984 -1.555716 0.134908 8 6 0 -2.252837 1.195269 -0.095965 9 1 0 0.721131 1.642517 1.596687 10 6 0 -3.079412 0.258279 -0.600747 11 6 0 -2.756440 -1.156586 -0.475818 12 1 0 -2.474676 2.259429 -0.187345 13 1 0 -4.002335 0.518888 -1.115252 14 1 0 -3.464161 -1.869781 -0.897660 15 16 0 2.056997 -0.145573 -0.687853 16 8 0 1.586043 1.192005 -0.703372 17 8 0 3.229470 -0.744332 -0.170579 18 1 0 1.126597 -0.406468 1.882546 19 1 0 -0.415305 2.871172 0.942344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348341 0.000000 3 C 2.487366 1.483893 0.000000 4 C 2.942009 2.485122 1.346742 0.000000 5 H 2.641044 2.187328 3.494309 4.656960 0.000000 6 H 1.081107 2.141223 3.487377 4.022902 2.440907 7 C 2.444266 1.471736 2.521479 3.778234 1.089745 8 C 3.782592 2.524809 1.470702 2.438860 3.921282 9 H 2.708963 2.779298 2.147659 1.078497 4.932703 10 C 4.223424 2.875603 2.466919 3.673840 3.442242 11 C 3.678071 2.467145 2.868160 4.214112 2.130397 12 H 4.659566 3.496991 2.186419 2.633237 5.011938 13 H 5.309568 3.962479 3.468144 4.571231 4.305896 14 H 4.575919 3.468657 3.956466 5.301671 2.492033 15 S 2.736538 3.112054 3.469998 3.472596 4.320309 16 O 3.230134 3.220612 2.925333 2.596375 4.906451 17 O 3.179799 4.011391 4.591023 4.460244 4.979761 18 H 1.080858 2.149836 2.784805 2.716552 3.717603 19 H 4.022788 3.484615 2.138765 1.081339 5.610175 6 7 8 9 10 6 H 0.000000 7 C 2.704322 0.000000 8 C 4.665681 2.831596 0.000000 9 H 3.733594 4.226153 3.451027 0.000000 10 C 4.882636 2.439866 1.347584 4.603146 0.000000 11 C 4.047479 1.347966 2.434980 4.921763 1.456627 12 H 5.615097 3.922315 1.090871 3.711675 2.131011 13 H 5.941027 3.395318 2.134755 5.561320 1.088309 14 H 4.767562 2.134190 3.391836 6.006219 2.182849 15 S 3.166345 4.025879 4.552236 3.193889 5.152997 16 O 4.002036 4.307034 3.886638 2.498260 4.759080 17 O 3.272631 4.929298 5.815781 3.887421 6.402520 18 H 1.795656 3.454737 4.230915 2.108189 4.929416 19 H 5.103422 4.659160 2.695043 1.797009 4.038045 11 12 13 14 15 11 C 0.000000 12 H 3.439733 0.000000 13 H 2.183653 2.494842 0.000000 14 H 1.089710 4.305113 2.458193 0.000000 15 S 4.923035 5.154667 6.110620 5.787926 0.000000 16 O 4.942147 4.230262 5.643819 5.909047 1.418151 17 O 6.007848 6.446715 7.401832 6.826417 1.414489 18 H 4.604620 4.935648 6.012405 5.562903 2.746026 19 H 4.869797 2.427228 4.757491 5.929399 4.227359 16 17 18 19 16 O 0.000000 17 O 2.595019 0.000000 18 H 3.074602 2.958302 0.000000 19 H 3.087617 5.253080 3.742241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149787 0.6420770 0.5659916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5558068593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001152 0.000159 0.001010 Rot= 1.000000 -0.000045 0.000163 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.992234370779E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001576242 0.000396449 0.000720902 2 6 0.000486586 -0.000373303 0.001007627 3 6 0.000008112 0.000995112 0.000889090 4 6 -0.002743632 -0.000233352 0.000454523 5 1 0.000015600 0.000024738 0.000006071 6 1 -0.000025853 0.000246193 -0.000075439 7 6 -0.000227686 0.000002023 -0.000164626 8 6 -0.000910356 -0.000173301 0.000106591 9 1 0.001032494 -0.000241913 0.000454721 10 6 -0.000118058 0.000092737 -0.000111139 11 6 0.000303993 -0.000337427 -0.000334339 12 1 -0.000016228 -0.000044039 0.000039270 13 1 0.000013756 -0.000004176 0.000023604 14 1 0.000068739 0.000035945 0.000003417 15 16 0.001503200 0.001328617 -0.001748129 16 8 0.001891076 -0.000760973 -0.001085672 17 8 0.000346348 -0.001124112 -0.000113870 18 1 0.000024423 0.000035037 0.000031340 19 1 -0.000076274 0.000135745 -0.000103945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743632 RMS 0.000733689 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 = 0.000005935 at pt 23 Maximum DWI gradient std dev = 0.366298867 at pt 28 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 4.02125 # 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 0.435208 -1.036582 1.344215 2 6 0 -0.681297 -0.595770 0.734689 3 6 0 -1.014823 0.846447 0.610958 4 6 0 -0.216551 1.821199 1.080941 5 1 0 -1.367486 -2.610505 0.229860 6 1 0 0.695160 -2.082379 1.421951 7 6 0 -1.623373 -1.555484 0.134888 8 6 0 -2.259868 1.194579 -0.092242 9 1 0 0.716805 1.644556 1.600265 10 6 0 -3.081513 0.256717 -0.602116 11 6 0 -2.754874 -1.158162 -0.479560 12 1 0 -2.483997 2.258335 -0.181527 13 1 0 -4.003699 0.515788 -1.118573 14 1 0 -3.459257 -1.871851 -0.905619 15 16 0 2.066195 -0.143395 -0.695526 16 8 0 1.599899 1.192651 -0.713724 17 8 0 3.230244 -0.753457 -0.171572 18 1 0 1.119932 -0.402377 1.889431 19 1 0 -0.430170 2.873860 0.955448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346262 0.000000 3 C 2.487178 1.485442 0.000000 4 C 2.942960 2.485482 1.344717 0.000000 5 H 2.639834 2.187433 3.495729 4.657144 0.000000 6 H 1.080421 2.139386 3.487087 4.023111 2.440186 7 C 2.443254 1.472521 2.523142 3.778380 1.089756 8 C 3.782185 2.526074 1.471674 2.438064 3.921576 9 H 2.708017 2.779024 2.148079 1.082614 4.932324 10 C 4.222340 2.876598 2.467901 3.672641 3.442533 11 C 3.676623 2.467874 2.869750 4.213649 2.130122 12 H 4.658983 3.497870 2.186306 2.631772 5.012129 13 H 5.308396 3.963394 3.469004 4.569950 4.305996 14 H 4.574526 3.469301 3.957828 5.300960 2.492073 15 S 2.760153 3.130315 3.489894 3.496626 4.328179 16 O 3.249784 3.240402 2.951510 2.629712 4.915254 17 O 3.192177 4.018249 4.603546 4.480852 4.974826 18 H 1.080890 2.148315 2.784103 2.717376 3.717156 19 H 4.023876 3.485704 2.137966 1.081424 5.610998 6 7 8 9 10 6 H 0.000000 7 C 2.703655 0.000000 8 C 4.665129 2.831883 0.000000 9 H 3.731261 4.226585 3.453642 0.000000 10 C 4.881750 2.439963 1.347092 4.604758 0.000000 11 C 4.046314 1.347481 2.435249 4.922748 1.457256 12 H 5.614266 3.922500 1.090771 3.714383 2.130820 13 H 5.940035 3.395185 2.134258 5.563214 1.088243 14 H 4.766664 2.133825 3.391623 6.007001 2.183027 15 S 3.181683 4.036892 4.568254 3.207535 5.164079 16 O 4.013163 4.319939 3.909481 2.517661 4.775358 17 O 3.275973 4.928972 5.826016 3.899647 6.406567 18 H 1.794819 3.454533 4.230880 2.106196 4.928930 19 H 5.103754 4.660058 2.695447 1.800703 4.037953 11 12 13 14 15 11 C 0.000000 12 H 3.440152 0.000000 13 H 2.184036 2.494798 0.000000 14 H 1.089511 4.305099 2.458168 0.000000 15 S 4.931440 5.170759 6.120220 5.793300 0.000000 16 O 4.954311 4.254071 5.658830 5.918028 1.415196 17 O 6.006686 6.459376 7.405250 6.821954 1.414819 18 H 4.604069 4.935236 6.011880 5.562430 2.764867 19 H 4.870390 2.426889 4.757328 5.929647 4.249868 16 17 18 19 16 O 0.000000 17 O 2.596014 0.000000 18 H 3.090452 2.970591 0.000000 19 H 3.119901 5.275058 3.742843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8039764 0.6386421 0.5640097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1967927333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000277 0.000153 0.000250 Rot= 1.000000 -0.000057 0.000024 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101869533612E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201737 0.000144977 0.001127659 2 6 -0.001370919 0.000645505 -0.000085983 3 6 -0.001360030 -0.000785306 0.000144051 4 6 0.000442547 0.000664369 0.001188722 5 1 0.000010776 0.000008203 -0.000008967 6 1 -0.000019314 -0.000172255 0.000146221 7 6 0.000191698 0.000108667 0.000150758 8 6 -0.000409734 -0.000038733 0.000529876 9 1 -0.000843277 0.000204847 -0.000141175 10 6 -0.000197137 -0.000368721 -0.000134632 11 6 0.000004728 0.000086823 -0.000389422 12 1 -0.000081649 -0.000001349 0.000025535 13 1 -0.000006665 -0.000023224 -0.000039747 14 1 0.000028425 -0.000013490 -0.000060165 15 16 0.002783550 -0.000911463 -0.001308476 16 8 0.001175331 0.001082902 -0.001034758 17 8 -0.000417918 -0.000700836 -0.000435695 18 1 -0.000046991 0.000061604 0.000154361 19 1 -0.000085158 0.000007481 0.000171836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783550 RMS 0.000658611 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 = 0.000004355 at pt 31 Maximum DWI gradient std dev = 0.329003808 at pt 57 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 4.29023 # 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 0.428105 -1.032082 1.356077 2 6 0 -0.686922 -0.593276 0.739467 3 6 0 -1.023561 0.847419 0.616291 4 6 0 -0.228043 1.823963 1.091307 5 1 0 -1.364715 -2.609250 0.228671 6 1 0 0.687429 -2.078082 1.439047 7 6 0 -1.623333 -1.554790 0.134893 8 6 0 -2.268026 1.193692 -0.087690 9 1 0 0.700220 1.649537 1.613433 10 6 0 -3.084322 0.254194 -0.603939 11 6 0 -2.753266 -1.159556 -0.484392 12 1 0 -2.496787 2.256813 -0.173626 13 1 0 -4.005468 0.511577 -1.123230 14 1 0 -3.452825 -1.874627 -0.916292 15 16 0 2.075012 -0.143495 -0.701647 16 8 0 1.613589 1.195589 -0.722059 17 8 0 3.231373 -0.761953 -0.174782 18 1 0 1.110500 -0.394948 1.900420 19 1 0 -0.447333 2.876261 0.972142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347606 0.000000 3 C 2.487396 1.484621 0.000000 4 C 2.942384 2.485439 1.346153 0.000000 5 H 2.640588 2.187342 3.495024 4.657203 0.000000 6 H 1.080856 2.140771 3.487545 4.023054 2.440992 7 C 2.443954 1.472034 2.522316 3.778562 1.089753 8 C 3.782546 2.525339 1.471118 2.439017 3.921533 9 H 2.707649 2.778164 2.146883 1.079218 4.931408 10 C 4.222951 2.875843 2.467309 3.673740 3.442325 11 C 3.677594 2.467444 2.869029 4.214375 2.130293 12 H 4.659594 3.497479 2.186495 2.633366 5.012185 13 H 5.309088 3.962712 3.468500 4.571156 4.305900 14 H 4.575495 3.468950 3.957229 5.301814 2.492150 15 S 2.781388 3.147601 3.509989 3.519891 4.333262 16 O 3.269028 3.260130 2.977744 2.659841 4.924528 17 O 3.205435 4.027075 4.617395 4.500833 4.969839 18 H 1.080700 2.148923 2.783285 2.714760 3.718140 19 H 4.023548 3.485575 2.138895 1.081490 5.611164 6 7 8 9 10 6 H 0.000000 7 C 2.704491 0.000000 8 C 4.665849 2.831842 0.000000 9 H 3.731719 4.225245 3.451390 0.000000 10 C 4.882562 2.439834 1.347409 4.602877 0.000000 11 C 4.047430 1.347766 2.435284 4.921223 1.456907 12 H 5.615271 3.922554 1.090845 3.712576 2.130927 13 H 5.940949 3.395190 2.134556 5.561274 1.088310 14 H 4.767674 2.134087 3.391889 6.005582 2.182942 15 S 3.201653 4.045900 4.585520 3.234906 5.175561 16 O 4.030518 4.333199 3.933111 2.548497 4.792759 17 O 3.287597 4.928758 5.837424 3.926797 6.411297 18 H 1.795772 3.454875 4.229751 2.104901 4.928461 19 H 5.104038 4.660276 2.696146 1.798049 4.038933 11 12 13 14 15 11 C 0.000000 12 H 3.440048 0.000000 13 H 2.183760 2.494737 0.000000 14 H 1.089608 4.305154 2.458090 0.000000 15 S 4.938810 5.190533 6.130179 5.796539 0.000000 16 O 4.967153 4.280440 5.674734 5.927267 1.416501 17 O 6.005818 6.474934 7.409001 6.816625 1.413240 18 H 4.604415 4.934169 6.011436 5.563025 2.786443 19 H 4.870999 2.428326 4.758428 5.930438 4.275830 16 17 18 19 16 O 0.000000 17 O 2.597827 0.000000 18 H 3.108102 2.989860 0.000000 19 H 3.153153 5.299520 3.740233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7932179 0.6351322 0.5619621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8155470534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001067 0.000144 0.000898 Rot= 1.000000 -0.000050 0.000141 -0.000109 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104275421863E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001377956 0.000438149 0.000422284 2 6 0.000537262 -0.000300437 0.000941077 3 6 0.000035605 0.000953901 0.000845819 4 6 -0.002230420 -0.000220470 0.000323265 5 1 0.000014063 0.000015481 -0.000000128 6 1 -0.000019194 0.000167475 -0.000030518 7 6 -0.000178164 0.000003600 -0.000156064 8 6 -0.000783571 -0.000150188 0.000098092 9 1 0.000673765 -0.000142992 0.000323868 10 6 -0.000124221 0.000065789 -0.000061570 11 6 0.000258330 -0.000280705 -0.000260786 12 1 -0.000022598 -0.000044911 0.000036486 13 1 0.000000622 -0.000008342 0.000010556 14 1 0.000053968 0.000022399 -0.000007188 15 16 0.001021797 0.001348111 -0.001571629 16 8 0.001697295 -0.000725325 -0.000874960 17 8 0.000496326 -0.001134591 0.000006963 18 1 -0.000015697 0.000028138 0.000020118 19 1 -0.000037213 -0.000035082 -0.000065685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230420 RMS 0.000633703 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 = 0.000004009 at pt 23 Maximum DWI gradient std dev = 0.334946252 at pt 28 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 4.55922 # 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 0.420313 -1.028730 1.365603 2 6 0 -0.691226 -0.591726 0.745807 3 6 0 -1.031029 0.849658 0.623542 4 6 0 -0.240734 1.826609 1.101144 5 1 0 -1.362060 -2.608335 0.227476 6 1 0 0.683075 -2.073563 1.447496 7 6 0 -1.623480 -1.554427 0.134900 8 6 0 -2.275371 1.192890 -0.083886 9 1 0 0.692649 1.652683 1.619619 10 6 0 -3.086714 0.252390 -0.605023 11 6 0 -2.751633 -1.161178 -0.487980 12 1 0 -2.506824 2.255494 -0.167709 13 1 0 -4.007189 0.508038 -1.126323 14 1 0 -3.447528 -1.876913 -0.924381 15 16 0 2.084213 -0.141214 -0.709417 16 8 0 1.627963 1.196683 -0.731470 17 8 0 3.231780 -0.772206 -0.175588 18 1 0 1.103514 -0.389868 1.907148 19 1 0 -0.461095 2.878236 0.982734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345599 0.000000 3 C 2.487044 1.485935 0.000000 4 C 2.942768 2.485468 1.344285 0.000000 5 H 2.639571 2.187555 3.496308 4.657187 0.000000 6 H 1.080475 2.139371 3.487445 4.023024 2.440697 7 C 2.442964 1.472786 2.523766 3.778493 1.089786 8 C 3.781974 2.526413 1.471955 2.438369 3.921785 9 H 2.707151 2.777773 2.146644 1.081791 4.931142 10 C 4.221833 2.876741 2.468186 3.672706 3.442563 11 C 3.676214 2.468154 2.870439 4.213881 2.130037 12 H 4.658895 3.498224 2.186418 2.632317 5.012334 13 H 5.307930 3.963580 3.469331 4.570166 4.305956 14 H 4.574236 3.469646 3.958500 5.301165 2.492175 15 S 2.803918 3.166022 3.530345 3.543422 4.340651 16 O 3.287643 3.280151 3.004450 2.692083 4.933353 17 O 3.216430 4.033797 4.630399 4.521309 4.963587 18 H 1.080824 2.147219 2.782147 2.714667 3.717788 19 H 4.023413 3.485647 2.137516 1.080972 5.611116 6 7 8 9 10 6 H 0.000000 7 C 2.704183 0.000000 8 C 4.665538 2.832062 0.000000 9 H 3.730231 4.225446 3.452894 0.000000 10 C 4.882028 2.439903 1.346997 4.603633 0.000000 11 C 4.046693 1.347350 2.435519 4.921672 1.457447 12 H 5.614719 3.922673 1.090745 3.714101 2.130714 13 H 5.940351 3.395071 2.134219 5.562273 1.088294 14 H 4.767216 2.133829 3.391765 6.005917 2.183141 15 S 3.217053 4.056726 4.601858 3.252525 5.186937 16 O 4.041685 4.346387 3.956690 2.571063 4.809975 17 O 3.289959 4.927659 5.847968 3.943354 6.415418 18 H 1.795238 3.454498 4.229209 2.103211 4.927628 19 H 5.103474 4.660307 2.696233 1.799646 4.038554 11 12 13 14 15 11 C 0.000000 12 H 3.440370 0.000000 13 H 2.184075 2.494722 0.000000 14 H 1.089493 4.305144 2.458046 0.000000 15 S 4.947197 5.207234 6.140074 5.801640 0.000000 16 O 4.979925 4.305272 5.690788 5.936734 1.413726 17 O 6.004175 6.488344 7.412530 6.811331 1.414226 18 H 4.603663 4.933307 6.010613 5.562450 2.805354 19 H 4.870978 2.428238 4.758229 5.930204 4.296399 16 17 18 19 16 O 0.000000 17 O 2.599569 0.000000 18 H 3.123219 3.002247 0.000000 19 H 3.182810 5.320222 3.739391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7827556 0.6317499 0.5599410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4655538418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000298 0.000171 0.000264 Rot= 1.000000 -0.000036 0.000031 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106512068978E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377881 0.000090048 0.001054052 2 6 -0.001342209 0.000570082 -0.000203424 3 6 -0.001224769 -0.000793024 0.000020514 4 6 0.000231136 0.000587162 0.000977263 5 1 0.000013341 0.000017540 -0.000005160 6 1 -0.000019972 -0.000090088 0.000095264 7 6 0.000178076 0.000107211 0.000147287 8 6 -0.000360979 -0.000036689 0.000451814 9 1 -0.000470100 0.000107346 -0.000017984 10 6 -0.000184530 -0.000338356 -0.000102332 11 6 -0.000006375 0.000074870 -0.000323652 12 1 -0.000072114 0.000000592 0.000023225 13 1 -0.000001633 -0.000020896 -0.000023812 14 1 0.000035827 -0.000001503 -0.000043487 15 16 0.002719725 -0.001167543 -0.000924251 16 8 0.001051545 0.001077368 -0.000827510 17 8 -0.000736758 -0.000390201 -0.000541737 18 1 -0.000058289 0.000014733 0.000117576 19 1 -0.000129802 0.000191350 0.000126353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719725 RMS 0.000613937 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 = 0.000003230 at pt 23 Maximum DWI gradient std dev = 0.314669932 at pt 57 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 4.82817 # 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 0.413634 -1.024041 1.376929 2 6 0 -0.696771 -0.589196 0.750077 3 6 0 -1.039872 0.850596 0.628720 4 6 0 -0.253039 1.829774 1.111854 5 1 0 -1.358864 -2.606918 0.226039 6 1 0 0.676350 -2.068778 1.462233 7 6 0 -1.623223 -1.553666 0.134665 8 6 0 -2.283814 1.191895 -0.079231 9 1 0 0.678071 1.657448 1.631704 10 6 0 -3.089754 0.249765 -0.606542 11 6 0 -2.750013 -1.162570 -0.492633 12 1 0 -2.520116 2.253797 -0.159486 13 1 0 -4.009389 0.503684 -1.130208 14 1 0 -3.441040 -1.879682 -0.934537 15 16 0 2.092786 -0.142067 -0.715033 16 8 0 1.642605 1.199569 -0.739917 17 8 0 3.232830 -0.779564 -0.179388 18 1 0 1.093276 -0.383167 1.919401 19 1 0 -0.480406 2.881758 1.000714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347232 0.000000 3 C 2.487320 1.485074 0.000000 4 C 2.942614 2.485798 1.345851 0.000000 5 H 2.640415 2.187278 3.495469 4.657440 0.000000 6 H 1.080634 2.140512 3.487536 4.023087 2.441283 7 C 2.443872 1.472158 2.522868 3.778884 1.089759 8 C 3.782460 2.525617 1.471418 2.439184 3.921697 9 H 2.706515 2.777564 2.146699 1.080234 4.930498 10 C 4.222614 2.875872 2.467566 3.673726 3.442355 11 C 3.677379 2.467567 2.869643 4.214662 2.130241 12 H 4.659580 3.497785 2.186633 2.633579 5.012353 13 H 5.308749 3.962739 3.468747 4.571162 4.305873 14 H 4.575315 3.469048 3.957751 5.301992 2.492242 15 S 2.823780 3.182467 3.550295 3.567711 4.344536 16 O 3.306940 3.300371 3.031606 2.723909 4.942796 17 O 3.229514 4.042513 4.643968 4.541721 4.958552 18 H 1.080236 2.148031 2.781789 2.713264 3.718270 19 H 4.024440 3.486711 2.139393 1.081998 5.612252 6 7 8 9 10 6 H 0.000000 7 C 2.704776 0.000000 8 C 4.665905 2.832003 0.000000 9 H 3.730078 4.224729 3.452071 0.000000 10 C 4.882521 2.439767 1.347296 4.603022 0.000000 11 C 4.047552 1.347633 2.435518 4.921083 1.457082 12 H 5.615338 3.922718 1.090832 3.713810 2.130842 13 H 5.940914 3.395053 2.134432 5.561619 1.088315 14 H 4.767931 2.133995 3.391947 6.005327 2.183009 15 S 3.234036 4.064889 4.619342 3.278238 5.198463 16 O 4.057734 4.360142 3.981624 2.600878 4.828576 17 O 3.300391 4.927384 5.859184 3.968107 6.420050 18 H 1.795582 3.454667 4.228485 2.102207 4.927345 19 H 5.104791 4.661444 2.697072 1.799765 4.039722 11 12 13 14 15 11 C 0.000000 12 H 3.440262 0.000000 13 H 2.183789 2.494620 0.000000 14 H 1.089517 4.305166 2.457996 0.000000 15 S 4.954149 5.227586 6.150277 5.804370 0.000000 16 O 4.993591 4.333191 5.708032 5.946689 1.415369 17 O 6.003268 6.503695 7.416234 6.805957 1.411743 18 H 4.603939 4.932743 6.010309 5.562782 2.827966 19 H 4.872144 2.429159 4.759179 5.931430 4.325347 16 17 18 19 16 O 0.000000 17 O 2.599995 0.000000 18 H 3.143054 3.023200 0.000000 19 H 3.219742 5.346592 3.739011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7725599 0.6282617 0.5578518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0875481127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001101 0.000148 0.000892 Rot= 1.000000 -0.000068 0.000127 -0.000128 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108538684181E-01 A.U. after 13 cycles NFock= 12 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001556975 0.000415610 0.000102904 2 6 0.000829507 -0.000291749 0.000994918 3 6 0.000169485 0.001120554 0.000881323 4 6 -0.001802564 -0.000210895 0.000265709 5 1 0.000010813 0.000005380 -0.000004836 6 1 -0.000000023 0.000092524 -0.000025820 7 6 -0.000154997 -0.000019604 -0.000189269 8 6 -0.000713268 -0.000136513 0.000081949 9 1 0.000184918 -0.000018637 0.000107298 10 6 -0.000130454 0.000071853 -0.000026074 11 6 0.000239863 -0.000266409 -0.000200856 12 1 -0.000011700 -0.000050293 0.000027259 13 1 -0.000009852 -0.000007182 0.000002783 14 1 0.000030909 0.000010412 -0.000007187 15 16 0.000220233 0.001804283 -0.001589946 16 8 0.001567215 -0.000899377 -0.000714467 17 8 0.000976162 -0.001369762 0.000281439 18 1 0.000080603 0.000132208 0.000044647 19 1 0.000070125 -0.000382402 -0.000031774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804283 RMS 0.000639846 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 = 0.000004354 at pt 23 Maximum DWI gradient std dev = 0.363315219 at pt 28 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26873 NET REACTION COORDINATE UP TO THIS POINT = 5.09690 # 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 0.405999 -1.020359 1.385833 2 6 0 -0.700909 -0.587389 0.756576 3 6 0 -1.047505 0.853014 0.635822 4 6 0 -0.265384 1.832246 1.120821 5 1 0 -1.355559 -2.605897 0.224528 6 1 0 0.672525 -2.063997 1.470976 7 6 0 -1.623067 -1.553247 0.134663 8 6 0 -2.291269 1.190977 -0.075709 9 1 0 0.666252 1.661634 1.641009 10 6 0 -3.092368 0.247720 -0.607319 11 6 0 -2.748273 -1.164354 -0.495921 12 1 0 -2.530497 2.252245 -0.153998 13 1 0 -4.011527 0.499638 -1.132836 14 1 0 -3.435459 -1.882247 -0.942446 15 16 0 2.101875 -0.138937 -0.723138 16 8 0 1.657086 1.201102 -0.747986 17 8 0 3.232456 -0.791844 -0.179297 18 1 0 1.087246 -0.376357 1.924672 19 1 0 -0.491852 2.882371 1.007910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344869 0.000000 3 C 2.486910 1.486429 0.000000 4 C 2.942507 2.485355 1.343812 0.000000 5 H 2.639251 2.187697 3.496874 4.657139 0.000000 6 H 1.080493 2.139406 3.487827 4.022809 2.441396 7 C 2.442643 1.473103 2.524386 3.778542 1.089820 8 C 3.781715 2.526763 1.472224 2.438672 3.921983 9 H 2.706646 2.776590 2.145048 1.080579 4.930107 10 C 4.221285 2.876924 2.468450 3.672741 3.442616 11 C 3.675754 2.468469 2.871102 4.214048 2.129964 12 H 4.658758 3.498579 2.186533 2.632926 5.012515 13 H 5.307412 3.963798 3.469647 4.570383 4.305921 14 H 4.573898 3.470029 3.959156 5.301312 2.492285 15 S 2.846166 3.200978 3.570621 3.590218 4.351760 16 O 3.324650 3.320022 3.057924 2.754391 4.951268 17 O 3.238937 4.048336 4.657042 4.561912 4.950126 18 H 1.081288 2.146271 2.780225 2.711773 3.718687 19 H 4.022470 3.485127 2.136700 1.080184 5.610772 6 7 8 9 10 6 H 0.000000 7 C 2.704873 0.000000 8 C 4.665958 2.832228 0.000000 9 H 3.729514 4.224396 3.451894 0.000000 10 C 4.882393 2.439849 1.346886 4.602321 0.000000 11 C 4.047209 1.347205 2.435778 4.920534 1.457657 12 H 5.615143 3.922821 1.090710 3.713500 2.130568 13 H 5.940741 3.394942 2.134187 5.561121 1.088340 14 H 4.767932 2.133816 3.391919 6.004779 2.183296 15 S 3.250082 4.075695 4.635466 3.300342 5.209902 16 O 4.068663 4.373204 4.005192 2.627001 4.846239 17 O 3.300761 4.924877 5.869740 3.989796 6.423962 18 H 1.796096 3.454707 4.227579 2.100263 4.926421 19 H 5.102623 4.660141 2.696840 1.797838 4.038940 11 12 13 14 15 11 C 0.000000 12 H 3.440565 0.000000 13 H 2.184111 2.494635 0.000000 14 H 1.089486 4.305186 2.457942 0.000000 15 S 4.962564 5.244096 6.160301 5.809415 0.000000 16 O 5.006606 4.358161 5.724799 5.956414 1.412147 17 O 6.000678 6.517572 7.419734 6.799447 1.414307 18 H 4.603414 4.931377 6.009426 5.562638 2.845477 19 H 4.871235 2.429643 4.759025 5.930455 4.341918 16 17 18 19 16 O 0.000000 17 O 2.603274 0.000000 18 H 3.155343 3.033355 0.000000 19 H 3.244652 5.364680 3.735413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624427 0.6250243 0.5558535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7531438674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000381 0.000220 0.000354 Rot= 1.000000 -0.000012 0.000053 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110422532860E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859347 0.000168703 0.001149713 2 6 -0.001567824 0.000548630 -0.000418796 3 6 -0.001209498 -0.001007986 -0.000158741 4 6 -0.000051270 0.000519946 0.000827564 5 1 0.000012412 0.000028164 -0.000000479 6 1 -0.000029982 -0.000022187 0.000068585 7 6 0.000216459 0.000129997 0.000192617 8 6 -0.000278837 -0.000018257 0.000401912 9 1 0.000105680 -0.000035999 0.000182833 10 6 -0.000179089 -0.000371911 -0.000091700 11 6 -0.000038383 0.000098948 -0.000297386 12 1 -0.000053512 0.000009872 0.000010158 13 1 0.000002482 -0.000016162 -0.000008672 14 1 0.000039811 0.000015313 -0.000019077 15 16 0.003227057 -0.001974846 -0.000394194 16 8 0.000878937 0.001349898 -0.000666500 17 8 -0.001485758 0.000200451 -0.000866141 18 1 -0.000219039 -0.000191094 0.000024018 19 1 -0.000228993 0.000568522 0.000064285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227057 RMS 0.000727091 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 = 0.000005594 at pt 23 Maximum DWI gradient std dev = 0.459782639 at pt 29 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 5.36498 # 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 0.400103 -1.014915 1.396816 2 6 0 -0.706450 -0.584695 0.760020 3 6 0 -1.056657 0.853734 0.640973 4 6 0 -0.279326 1.836179 1.132769 5 1 0 -1.351275 -2.604174 0.222279 6 1 0 0.666251 -2.058333 1.484886 7 6 0 -1.622229 -1.552334 0.133955 8 6 0 -2.300172 1.189797 -0.070640 9 1 0 0.654580 1.666881 1.651829 10 6 0 -3.095559 0.244804 -0.608731 11 6 0 -2.746304 -1.165737 -0.500886 12 1 0 -2.545211 2.250206 -0.144579 13 1 0 -4.014040 0.494764 -1.136392 14 1 0 -3.427953 -1.885193 -0.953366 15 16 0 2.109550 -0.141682 -0.727300 16 8 0 1.672057 1.203684 -0.756703 17 8 0 3.233723 -0.795933 -0.184600 18 1 0 1.073993 -0.370961 1.940648 19 1 0 -0.517045 2.887936 1.030377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347241 0.000000 3 C 2.487025 1.485226 0.000000 4 C 2.942802 2.486365 1.345847 0.000000 5 H 2.640569 2.187066 3.495602 4.657768 0.000000 6 H 1.080422 2.140408 3.487224 4.023099 2.441829 7 C 2.444066 1.472050 2.523113 3.779290 1.089764 8 C 3.782283 2.525622 1.471619 2.439226 3.921788 9 H 2.705886 2.778007 2.147409 1.081788 4.930413 10 C 4.222412 2.875655 2.467728 3.673754 3.442351 11 C 3.677485 2.467488 2.870020 4.215010 2.130299 12 H 4.659591 3.498000 2.187012 2.633870 5.012492 13 H 5.308571 3.962544 3.469006 4.571277 4.305778 14 H 4.575450 3.468942 3.958116 5.302303 2.492322 15 S 2.862973 3.215314 3.589971 3.616424 4.352341 16 O 3.343306 3.340067 3.085748 2.788915 4.959710 17 O 3.252420 4.057326 4.670153 4.583120 4.945452 18 H 1.079147 2.146984 2.780054 2.712122 3.717788 19 H 4.025877 3.488286 2.140279 1.083138 5.613576 6 7 8 9 10 6 H 0.000000 7 C 2.705215 0.000000 8 C 4.665798 2.832092 0.000000 9 H 3.728971 4.225061 3.453269 0.000000 10 C 4.882508 2.439669 1.347291 4.603909 0.000000 11 C 4.047907 1.347599 2.435710 4.921780 1.457132 12 H 5.615350 3.922854 1.090862 3.715644 2.130718 13 H 5.940919 3.394871 2.134535 5.562737 1.088353 14 H 4.768391 2.133940 3.392146 6.005942 2.183150 15 S 3.263499 4.081406 4.652923 3.323868 5.220785 16 O 4.083763 4.386482 4.031064 2.655341 4.865337 17 O 3.312514 4.924824 5.880485 4.011222 6.428284 18 H 1.794769 3.453895 4.226847 2.100506 4.925816 19 H 5.106109 4.662725 2.697306 1.802743 4.039995 11 12 13 14 15 11 C 0.000000 12 H 3.440357 0.000000 13 H 2.183641 2.494540 0.000000 14 H 1.089496 4.305217 2.457884 0.000000 15 S 4.967824 5.265690 6.170152 5.809895 0.000000 16 O 5.020111 4.388080 5.742685 5.965730 1.415018 17 O 5.999793 6.532736 7.423064 6.793778 1.409373 18 H 4.602979 4.931260 6.008804 5.561989 2.871045 19 H 4.873051 2.429131 4.759321 5.932233 4.378016 16 17 18 19 16 O 0.000000 17 O 2.600879 0.000000 18 H 3.180078 3.059692 0.000000 19 H 3.289761 5.395862 3.739038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7530036 0.6216325 0.5538247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3837526124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001532 0.000205 0.001192 Rot= 1.000000 -0.000106 0.000141 -0.000205 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112004990939E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002299717 0.000233916 -0.000246026 2 6 0.001450583 -0.000335686 0.001219255 3 6 0.000396113 0.001591911 0.001039095 4 6 -0.001441208 -0.000156593 0.000316120 5 1 -0.000005043 -0.000006582 -0.000003903 6 1 0.000057541 0.000007104 -0.000101727 7 6 -0.000182980 -0.000079332 -0.000332521 8 6 -0.000789049 -0.000180173 0.000053606 9 1 -0.000559373 0.000152359 -0.000267717 10 6 -0.000123182 0.000142301 0.000006906 11 6 0.000307535 -0.000342815 -0.000175392 12 1 0.000048091 -0.000072307 0.000002019 13 1 -0.000001027 0.000014391 0.000012217 14 1 0.000000733 0.000025476 0.000036182 15 16 -0.001457386 0.003290210 -0.002033703 16 8 0.001544193 -0.001524871 -0.000601635 17 8 0.002287409 -0.002181190 0.000959649 18 1 0.000435587 0.000450535 0.000133639 19 1 0.000331178 -0.001028654 -0.000016063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290210 RMS 0.000948168 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 = 0.000013526 at pt 24 Maximum DWI gradient std dev = 0.656109697 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26725 NET REACTION COORDINATE UP TO THIS POINT = 5.63223 # 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 0.391972 -1.011135 1.406249 2 6 0 -0.710033 -0.582695 0.766502 3 6 0 -1.064347 0.856444 0.647665 4 6 0 -0.291875 1.838456 1.141621 5 1 0 -1.346506 -2.603098 0.219428 6 1 0 0.663328 -2.053169 1.494665 7 6 0 -1.621280 -1.551983 0.133226 8 6 0 -2.307799 1.188608 -0.067569 9 1 0 0.636469 1.672137 1.665793 10 6 0 -3.098346 0.242377 -0.609189 11 6 0 -2.744097 -1.167887 -0.504134 12 1 0 -2.556258 2.248206 -0.139127 13 1 0 -4.016747 0.490036 -1.138078 14 1 0 -3.421764 -1.888114 -0.961173 15 16 0 2.118025 -0.136537 -0.735744 16 8 0 1.685243 1.205598 -0.762850 17 8 0 3.232161 -0.811124 -0.182353 18 1 0 1.069217 -0.361079 1.944702 19 1 0 -0.526585 2.886792 1.035879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344340 0.000000 3 C 2.486798 1.486870 0.000000 4 C 2.942422 2.485467 1.343523 0.000000 5 H 2.639166 2.187788 3.497346 4.657262 0.000000 6 H 1.080410 2.139774 3.488283 4.022661 2.442966 7 C 2.442598 1.473407 2.524944 3.778790 1.089851 8 C 3.781504 2.527063 1.472435 2.438932 3.922179 9 H 2.706861 2.775979 2.143529 1.079000 4.929686 10 C 4.220853 2.877032 2.468585 3.672748 3.442713 11 C 3.675467 2.468680 2.871605 4.214261 2.129937 12 H 4.658707 3.498959 2.186742 2.633560 5.012705 13 H 5.306968 3.963904 3.469841 4.570550 4.305866 14 H 4.573659 3.470225 3.959592 5.301440 2.492331 15 S 2.886574 3.233220 3.609338 3.637680 4.358813 16 O 3.360274 3.357716 3.109936 2.817182 4.966139 17 O 3.260420 4.061207 4.682915 4.603479 4.933234 18 H 1.082204 2.145459 2.777906 2.708406 3.720072 19 H 4.021786 3.484761 2.135934 1.079481 5.610504 6 7 8 9 10 6 H 0.000000 7 C 2.706314 0.000000 8 C 4.666614 2.832396 0.000000 9 H 3.729332 4.223878 3.450661 0.000000 10 C 4.883229 2.439801 1.346726 4.600935 0.000000 11 C 4.048390 1.347025 2.435983 4.919608 1.457866 12 H 5.615767 3.922983 1.090687 3.712560 2.130297 13 H 5.941576 3.394748 2.134126 5.559809 1.088356 14 H 4.769314 2.133644 3.392000 6.003798 2.183457 15 S 3.280906 4.091576 4.668017 3.351669 5.231646 16 O 4.093928 4.397760 4.053158 2.686242 4.882021 17 O 3.309678 4.919792 5.890948 4.039784 6.431748 18 H 1.797345 3.455209 4.225518 2.097386 4.924946 19 H 5.101921 4.660028 2.697063 1.795793 4.038952 11 12 13 14 15 11 C 0.000000 12 H 3.440669 0.000000 13 H 2.184085 2.494412 0.000000 14 H 1.089424 4.305113 2.457823 0.000000 15 S 4.975697 5.281275 6.179797 5.814473 0.000000 16 O 5.031840 4.412074 5.758951 5.974270 1.410447 17 O 5.995539 6.547302 7.426513 6.785366 1.415136 18 H 4.603162 4.928973 6.007907 5.562810 2.887076 19 H 4.871285 2.430639 4.759387 5.930431 4.390117 16 17 18 19 16 O 0.000000 17 O 2.607125 0.000000 18 H 3.188229 3.066795 0.000000 19 H 3.309687 5.411733 3.731114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427550 0.6186894 0.5519919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0692573592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000948 0.000434 0.000902 Rot= 1.000000 -0.000062 0.000137 -0.000111 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113641823031E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001306039 0.000491052 0.001287922 2 6 -0.001734442 0.000491647 -0.000536958 3 6 -0.001161385 -0.001157062 -0.000223984 4 6 -0.000653834 0.000405195 0.000722511 5 1 0.000000758 0.000035235 0.000009138 6 1 -0.000046938 0.000022083 0.000032411 7 6 0.000375577 0.000165747 0.000261476 8 6 -0.000204656 0.000045377 0.000424374 9 1 0.000863988 -0.000213627 0.000416008 10 6 -0.000209869 -0.000495075 -0.000117151 11 6 -0.000070118 0.000152904 -0.000360012 12 1 0.000009741 0.000025763 -0.000041845 13 1 -0.000008132 -0.000004065 -0.000002296 14 1 -0.000001471 0.000016256 0.000011316 15 16 0.004316883 -0.003391307 0.000340724 16 8 0.000663360 0.001904595 -0.000540981 17 8 -0.002700184 0.001124444 -0.001441283 18 1 -0.000466045 -0.000541203 -0.000164476 19 1 -0.000279272 0.000922040 -0.000076894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004316883 RMS 0.001022612 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 = 0.000018201 at pt 26 Maximum DWI gradient std dev = 0.702795150 at pt 72 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26635 NET REACTION COORDINATE UP TO THIS POINT = 5.89858 # 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 0.386542 -1.004364 1.417099 2 6 0 -0.715507 -0.579655 0.770231 3 6 0 -1.074074 0.857390 0.653510 4 6 0 -0.307729 1.842919 1.154501 5 1 0 -1.340052 -2.600949 0.215664 6 1 0 0.657368 -2.046114 1.508891 7 6 0 -1.619406 -1.550854 0.132098 8 6 0 -2.317205 1.187187 -0.062490 9 1 0 0.626126 1.678074 1.676759 10 6 0 -3.101668 0.238883 -0.610678 11 6 0 -2.741308 -1.169553 -0.509689 12 1 0 -2.571626 2.245701 -0.130569 13 1 0 -4.019719 0.483954 -1.141544 14 1 0 -3.412495 -1.891753 -0.973591 15 16 0 2.124424 -0.141343 -0.738148 16 8 0 1.700051 1.207690 -0.770958 17 8 0 3.233834 -0.811503 -0.189596 18 1 0 1.054293 -0.355602 1.962231 19 1 0 -0.553907 2.892757 1.057223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346598 0.000000 3 C 2.486483 1.485696 0.000000 4 C 2.942446 2.486525 1.345193 0.000000 5 H 2.640768 2.187060 3.496078 4.657796 0.000000 6 H 1.080286 2.140306 3.487106 4.022634 2.443351 7 C 2.444117 1.472235 2.523668 3.779352 1.089826 8 C 3.781842 2.525983 1.472004 2.439067 3.922011 9 H 2.705605 2.778329 2.147380 1.082595 4.930587 10 C 4.221984 2.875879 2.468169 3.673539 3.442496 11 C 3.677396 2.467802 2.870749 4.215071 2.130387 12 H 4.659287 3.498465 2.187429 2.634174 5.012651 13 H 5.308190 3.962823 3.469653 4.571376 4.305724 14 H 4.575537 3.469332 3.958971 5.302464 2.492450 15 S 2.900022 3.245387 3.628302 3.665349 4.354539 16 O 3.377289 3.377097 3.138087 2.853435 4.972060 17 O 3.275018 4.070911 4.696180 4.625497 4.928163 18 H 1.078866 2.145520 2.777418 2.709432 3.718194 19 H 4.025109 3.487997 2.139223 1.082694 5.613114 6 7 8 9 10 6 H 0.000000 7 C 2.706389 0.000000 8 C 4.666001 2.832253 0.000000 9 H 3.728101 4.225443 3.453861 0.000000 10 C 4.883047 2.439668 1.347284 4.604355 0.000000 11 C 4.048953 1.347570 2.435996 4.922311 1.457310 12 H 5.615507 3.922952 1.090787 3.716753 2.130439 13 H 5.941481 3.394718 2.134818 5.563509 1.088437 14 H 4.769731 2.133993 3.392585 6.006536 2.183559 15 S 3.290835 4.093936 4.685038 3.374456 5.241457 16 O 4.107572 4.409520 4.079301 2.714019 4.901101 17 O 3.323749 4.919763 5.901267 4.059731 6.435776 18 H 1.794686 3.453503 4.224535 2.097775 4.923951 19 H 5.105256 4.662277 2.696655 1.803263 4.039311 11 12 13 14 15 11 C 0.000000 12 H 3.440420 0.000000 13 H 2.183498 2.494553 0.000000 14 H 1.089619 4.305377 2.457827 0.000000 15 S 4.978429 5.302832 6.189041 5.811785 0.000000 16 O 5.044325 4.442386 5.777274 5.982118 1.414588 17 O 5.994413 6.561505 7.429566 6.779032 1.407413 18 H 4.602118 4.928882 6.006985 5.561565 2.912582 19 H 4.872607 2.429140 4.759071 5.931885 4.427480 16 17 18 19 16 O 0.000000 17 O 2.601463 0.000000 18 H 3.214220 3.096548 0.000000 19 H 3.355894 5.442709 3.735931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7343229 0.6154850 0.5501161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7284891626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002003 0.000282 0.001604 Rot= 1.000000 -0.000061 0.000181 -0.000312 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114959307314E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002134756 0.000046425 -0.000104771 2 6 0.001142321 -0.000156867 0.001001847 3 6 0.000045609 0.001180391 0.000827810 4 6 -0.000733002 -0.000051275 0.000521574 5 1 -0.000042029 0.000014697 0.000024922 6 1 0.000100131 -0.000035225 -0.000193346 7 6 -0.000142096 -0.000062723 -0.000406135 8 6 -0.000792386 -0.000309818 0.000029852 9 1 -0.000899685 0.000184466 -0.000474182 10 6 -0.000080688 0.000101163 0.000044725 11 6 0.000394456 -0.000366450 -0.000173105 12 1 0.000100985 -0.000039575 -0.000014229 13 1 0.000043466 0.000051091 0.000029421 14 1 0.000007999 0.000097378 0.000122785 15 16 -0.002739305 0.004471942 -0.002425124 16 8 0.001455177 -0.001909993 -0.000535886 17 8 0.003342556 -0.002913343 0.001539666 18 1 0.000577638 0.000510907 0.000174426 19 1 0.000353609 -0.000813193 0.000009751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471942 RMS 0.001147755 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 = 0.000024908 at pt 31 Maximum DWI gradient std dev = 0.770862590 at pt 53 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 6.16392 # 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 0.378828 -1.001003 1.426090 2 6 0 -0.718737 -0.577611 0.774963 3 6 0 -1.081792 0.859561 0.659083 4 6 0 -0.320930 1.845493 1.164335 5 1 0 -1.334984 -2.599794 0.213115 6 1 0 0.655261 -2.041351 1.515063 7 6 0 -1.617923 -1.550620 0.130802 8 6 0 -2.324839 1.185472 -0.059855 9 1 0 0.607875 1.682886 1.689949 10 6 0 -3.104546 0.235888 -0.611062 11 6 0 -2.739229 -1.171948 -0.512270 12 1 0 -2.582283 2.243222 -0.126058 13 1 0 -4.022300 0.478994 -1.143215 14 1 0 -3.407340 -1.894675 -0.978417 15 16 0 2.132897 -0.134526 -0.746637 16 8 0 1.712590 1.210699 -0.777021 17 8 0 3.231440 -0.828655 -0.185262 18 1 0 1.048600 -0.348187 1.968642 19 1 0 -0.568510 2.893831 1.069851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344572 0.000000 3 C 2.486647 1.486843 0.000000 4 C 2.942910 2.486221 1.343969 0.000000 5 H 2.639051 2.187386 3.497161 4.657650 0.000000 6 H 1.080118 2.139661 3.487886 4.022874 2.442949 7 C 2.442716 1.473168 2.524973 3.779413 1.089769 8 C 3.781338 2.526846 1.472499 2.439245 3.922062 9 H 2.706538 2.776139 2.143717 1.079532 4.929208 10 C 4.220638 2.876619 2.468556 3.673062 3.442632 11 C 3.675424 2.468318 2.871618 4.214751 2.129984 12 H 4.658577 3.498821 2.186878 2.633822 5.012544 13 H 5.306755 3.963503 3.469827 4.570804 4.305838 14 H 4.573332 3.469522 3.959216 5.301525 2.492308 15 S 2.923745 3.262423 3.646708 3.686945 4.361750 16 O 3.394738 3.393826 3.161370 2.882192 4.978748 17 O 3.280786 4.072954 4.708181 4.646700 4.914048 18 H 1.081262 2.144990 2.777080 2.708275 3.719285 19 H 4.024189 3.487182 2.137860 1.081312 5.612611 6 7 8 9 10 6 H 0.000000 7 C 2.706355 0.000000 8 C 4.666235 2.832363 0.000000 9 H 3.728642 4.223822 3.451093 0.000000 10 C 4.882865 2.439677 1.346656 4.601144 0.000000 11 C 4.048271 1.346945 2.435945 4.919649 1.457813 12 H 5.615384 3.922907 1.090640 3.713349 2.130112 13 H 5.941225 3.394625 2.134047 5.560099 1.088375 14 H 4.769033 2.133250 3.391588 6.003421 2.183101 15 S 3.306762 4.104128 4.699518 3.400828 5.252275 16 O 4.116724 4.420558 4.100707 2.743957 4.917581 17 O 3.316389 4.912988 5.911402 4.087463 6.438889 18 H 1.796456 3.454540 4.224571 2.096942 4.923885 19 H 5.104102 4.662212 2.698039 1.798553 4.040001 11 12 13 14 15 11 C 0.000000 12 H 3.440520 0.000000 13 H 2.184027 2.494145 0.000000 14 H 1.089036 4.304582 2.457567 0.000000 15 S 4.986861 5.317116 6.198397 5.817737 0.000000 16 O 5.056262 4.464951 5.792966 5.991459 1.409685 17 O 5.989464 6.575660 7.432656 6.770443 1.415541 18 H 4.602299 4.928131 6.006822 5.561671 2.931568 19 H 4.872954 2.430796 4.760017 5.931622 4.446142 16 17 18 19 16 O 0.000000 17 O 2.610756 0.000000 18 H 3.226402 3.104021 0.000000 19 H 3.383384 5.465513 3.732768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7238336 0.6126786 0.5482878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4051402488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001263 0.000583 0.001098 Rot= 1.000000 -0.000185 0.000194 -0.000182 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116493955757E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584854 0.000451380 0.000764552 2 6 -0.000996153 0.000435041 -0.000137573 3 6 -0.000755755 -0.000354141 0.000198214 4 6 -0.001057849 0.000484286 0.000552647 5 1 -0.000013078 -0.000028255 0.000001194 6 1 -0.000013818 -0.000123804 0.000034742 7 6 0.000398379 0.000112001 0.000151406 8 6 -0.000179177 0.000097191 0.000398791 9 1 0.000570836 -0.000084793 0.000239694 10 6 -0.000241256 -0.000422089 -0.000146212 11 6 -0.000028656 0.000133538 -0.000326023 12 1 0.000035354 0.000048314 -0.000053554 13 1 -0.000016394 -0.000004956 -0.000004917 14 1 -0.000135942 -0.000112364 -0.000054384 15 16 0.004761806 -0.003882876 0.000832576 16 8 0.000682106 0.001763359 -0.000406392 17 8 -0.003465370 0.001816002 -0.001818187 18 1 -0.000195418 -0.000246334 -0.000078903 19 1 0.000065531 -0.000081499 -0.000147673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004761806 RMS 0.001083262 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 = 0.000020213 at pt 32 Maximum DWI gradient std dev = 0.664949420 at pt 109 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 6.42929 # 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 0.372098 -0.994475 1.437766 2 6 0 -0.724463 -0.574197 0.781474 3 6 0 -1.092604 0.861549 0.667124 4 6 0 -0.336784 1.848896 1.176321 5 1 0 -1.328336 -2.597553 0.209291 6 1 0 0.648887 -2.034794 1.530966 7 6 0 -1.616015 -1.549285 0.130029 8 6 0 -2.334535 1.184228 -0.055168 9 1 0 0.592619 1.688911 1.704162 10 6 0 -3.107737 0.232412 -0.613125 11 6 0 -2.736153 -1.173899 -0.517999 12 1 0 -2.596927 2.240976 -0.119333 13 1 0 -4.024772 0.472596 -1.148138 14 1 0 -3.398124 -1.898924 -0.991202 15 16 0 2.139033 -0.139952 -0.749035 16 8 0 1.727694 1.211524 -0.783359 17 8 0 3.233875 -0.826794 -0.194668 18 1 0 1.037226 -0.338917 1.981828 19 1 0 -0.586115 2.894457 1.079966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345287 0.000000 3 C 2.486778 1.486597 0.000000 4 C 2.942044 2.485474 1.343652 0.000000 5 H 2.640168 2.187699 3.497223 4.657170 0.000000 6 H 1.080538 2.140367 3.488240 4.022483 2.443959 7 C 2.443478 1.473106 2.524787 3.778729 1.089912 8 C 3.781727 2.526729 1.472487 2.439130 3.922275 9 H 2.705579 2.776277 2.144750 1.080741 4.929349 10 C 4.221452 2.876721 2.468930 3.673325 3.442577 11 C 3.676742 2.468840 2.872076 4.214853 2.130185 12 H 4.659164 3.498968 2.187310 2.634519 5.012852 13 H 5.307699 3.963739 3.470457 4.571495 4.305717 14 H 4.575204 3.470698 3.960515 5.302463 2.492646 15 S 2.938430 3.275765 3.667695 3.713783 4.356700 16 O 3.411373 3.413294 3.190684 2.916961 4.983346 17 O 3.298898 4.084740 4.723517 4.667820 4.910453 18 H 1.080812 2.144703 2.775921 2.706154 3.720109 19 H 4.021192 3.484222 2.135342 1.079189 5.609915 6 7 8 9 10 6 H 0.000000 7 C 2.707051 0.000000 8 C 4.666768 2.832430 0.000000 9 H 3.728156 4.223964 3.452271 0.000000 10 C 4.883602 2.439663 1.347261 4.602591 0.000000 11 C 4.049431 1.347429 2.436447 4.920814 1.457681 12 H 5.616138 3.923066 1.090726 3.715254 2.130514 13 H 5.942028 3.394676 2.134926 5.561955 1.088523 14 H 4.770544 2.134319 3.393112 6.005296 2.184001 15 S 3.318036 4.106014 4.716748 3.428457 5.261722 16 O 4.130194 4.431335 4.127070 2.775619 4.936500 17 O 3.334552 4.914148 5.922065 4.112246 6.443064 18 H 1.797243 3.454538 4.223516 2.094484 4.923506 19 H 5.101583 4.659390 2.696365 1.797881 4.038765 11 12 13 14 15 11 C 0.000000 12 H 3.440886 0.000000 13 H 2.183704 2.494865 0.000000 14 H 1.089857 4.305909 2.457932 0.000000 15 S 4.988973 5.338039 6.207011 5.814871 0.000000 16 O 5.068194 4.494780 5.811191 5.999341 1.413105 17 O 5.988845 6.589017 7.435421 6.765156 1.406327 18 H 4.602686 4.927250 6.006585 5.562810 2.951470 19 H 4.871107 2.430786 4.759645 5.930737 4.469823 16 17 18 19 16 O 0.000000 17 O 2.601899 0.000000 18 H 3.244514 3.130563 0.000000 19 H 3.414375 5.483131 3.728713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7161650 0.6094241 0.5464394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0988573077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002031 0.000204 0.001761 Rot= 1.000000 0.000036 0.000164 -0.000315 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117667128424E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469811 0.000335888 0.000478778 2 6 -0.000242773 -0.000093591 0.000273089 3 6 -0.000785962 -0.000588879 0.000001963 4 6 -0.000091020 -0.000110476 0.000657077 5 1 -0.000030631 0.000069440 0.000046182 6 1 0.000036960 0.000171581 -0.000156096 7 6 -0.000035971 0.000116340 -0.000140132 8 6 -0.000651107 -0.000404379 -0.000003992 9 1 0.000041154 -0.000094665 0.000008683 10 6 0.000053826 0.000035385 0.000101115 11 6 0.000321381 -0.000215004 -0.000142291 12 1 0.000060017 -0.000028576 -0.000014570 13 1 0.000081871 0.000053618 0.000052850 14 1 0.000126665 0.000198402 0.000166832 15 16 -0.002971061 0.004252068 -0.002523356 16 8 0.001061914 -0.001251727 -0.000529797 17 8 0.003709585 -0.003273544 0.001797107 18 1 -0.000038307 -0.000179722 -0.000047330 19 1 -0.000176729 0.001007840 -0.000026114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252068 RMS 0.001093378 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 = 0.000022466 at pt 37 Maximum DWI gradient std dev = 0.786203403 at pt 54 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26425 NET REACTION COORDINATE UP TO THIS POINT = 6.69354 # 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 0.366905 -0.989153 1.444722 2 6 0 -0.727915 -0.572277 0.783716 3 6 0 -1.100139 0.862149 0.670779 4 6 0 -0.350703 1.852677 1.186953 5 1 0 -1.322809 -2.596129 0.207868 6 1 0 0.648444 -2.027868 1.535356 7 6 0 -1.614091 -1.549036 0.129039 8 6 0 -2.342203 1.182003 -0.052107 9 1 0 0.579513 1.693994 1.714773 10 6 0 -3.110396 0.228945 -0.613443 11 6 0 -2.733590 -1.176084 -0.520802 12 1 0 -2.609098 2.237860 -0.113221 13 1 0 -4.026949 0.467215 -1.149815 14 1 0 -3.391235 -1.901823 -0.997255 15 16 0 2.146619 -0.133591 -0.756539 16 8 0 1.740171 1.216072 -0.790121 17 8 0 3.230765 -0.845802 -0.189084 18 1 0 1.026395 -0.334484 1.993845 19 1 0 -0.611585 2.901624 1.101850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345119 0.000000 3 C 2.485664 1.486231 0.000000 4 C 2.942346 2.487025 1.345078 0.000000 5 H 2.639567 2.186659 3.496221 4.657840 0.000000 6 H 1.080004 2.139643 3.486723 4.022228 2.443560 7 C 2.443120 1.472403 2.524172 3.779813 1.089708 8 C 3.780698 2.526267 1.472275 2.439497 3.921866 9 H 2.705070 2.777088 2.145488 1.081238 4.928970 10 C 4.220358 2.875800 2.468057 3.673396 3.442537 11 C 3.675771 2.467607 2.870962 4.215207 2.130209 12 H 4.658045 3.498602 2.187279 2.634229 5.012493 13 H 5.306466 3.962665 3.469402 4.571080 4.305781 14 H 4.573820 3.468836 3.958661 5.302062 2.492542 15 S 2.957181 3.290559 3.683772 3.736181 4.362466 16 O 3.426864 3.430248 3.213542 2.947175 4.991063 17 O 3.300237 4.085621 4.734258 4.690649 4.894513 18 H 1.079378 2.144426 2.775713 2.707609 3.718000 19 H 4.026556 3.490377 2.141020 1.084247 5.615188 6 7 8 9 10 6 H 0.000000 7 C 2.706672 0.000000 8 C 4.665542 2.832232 0.000000 9 H 3.726822 4.224180 3.452596 0.000000 10 C 4.882563 2.439554 1.346677 4.602432 0.000000 11 C 4.048639 1.347094 2.435864 4.920548 1.457626 12 H 5.614786 3.922921 1.090780 3.715453 2.130084 13 H 5.940950 3.394498 2.134070 5.561505 1.088364 14 H 4.769592 2.133362 3.391718 6.004317 2.183198 15 S 3.329505 4.114691 4.730384 3.450112 5.271444 16 O 4.137978 4.443170 4.148687 2.801790 4.953144 17 O 3.322552 4.905953 5.932009 4.135743 6.445579 18 H 1.794606 3.453232 4.222926 2.095783 4.922240 19 H 5.106418 4.664736 2.698842 1.803541 4.040977 11 12 13 14 15 11 C 0.000000 12 H 3.440441 0.000000 13 H 2.183774 2.493995 0.000000 14 H 1.089128 4.304675 2.457590 0.000000 15 S 4.995879 5.352988 6.215189 5.818283 0.000000 16 O 5.080304 4.518670 5.826649 6.007953 1.409936 17 O 5.982696 6.604447 7.437838 6.754199 1.415847 18 H 4.601004 4.926813 6.005132 5.560458 2.976554 19 H 4.874793 2.430439 4.760362 5.933447 4.502648 16 17 18 19 16 O 0.000000 17 O 2.614277 0.000000 18 H 3.265604 3.144180 0.000000 19 H 3.457079 5.520269 3.735108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058907 0.6068935 0.5446847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7613039702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001498 0.000579 0.001148 Rot= 1.000000 -0.000202 0.000247 -0.000216 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118808806578E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766695 -0.000065139 0.000289693 2 6 0.000252429 0.000368517 0.000450067 3 6 0.000082636 0.001394515 0.000996957 4 6 -0.001486806 0.000453905 0.000267001 5 1 -0.000037523 -0.000090510 -0.000014524 6 1 0.000066750 -0.000217689 -0.000090188 7 6 0.000118417 -0.000115501 -0.000209577 8 6 -0.000329669 0.000170422 0.000271121 9 1 -0.000303380 0.000146622 -0.000225677 10 6 -0.000281330 -0.000305643 -0.000226037 11 6 0.000087270 -0.000132766 -0.000290085 12 1 0.000098378 -0.000022742 -0.000042231 13 1 -0.000047537 0.000010093 0.000007905 14 1 -0.000139974 -0.000070327 0.000016821 15 16 0.004798874 -0.003513424 0.001197839 16 8 0.000927615 0.000853063 -0.000248921 17 8 -0.004032912 0.002407792 -0.002109004 18 1 0.000408264 0.000382878 0.000102250 19 1 0.000585194 -0.001654065 -0.000143412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798874 RMS 0.001153113 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 = 0.000027052 at pt 40 Maximum DWI gradient std dev = 0.872404107 at pt 54 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 6.95780 # 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 0.358238 -0.984455 1.457925 2 6 0 -0.733064 -0.568774 0.791680 3 6 0 -1.111332 0.865514 0.680642 4 6 0 -0.367243 1.855613 1.198930 5 1 0 -1.315092 -2.594048 0.202120 6 1 0 0.643462 -2.022316 1.548710 7 6 0 -1.611661 -1.547866 0.127002 8 6 0 -2.352069 1.180783 -0.047953 9 1 0 0.558372 1.700711 1.732044 10 6 0 -3.113359 0.225535 -0.615752 11 6 0 -2.730089 -1.178390 -0.526452 12 1 0 -2.623802 2.235398 -0.106738 13 1 0 -4.029534 0.460592 -1.154396 14 1 0 -3.382394 -1.905828 -1.008283 15 16 0 2.152945 -0.137522 -0.759275 16 8 0 1.754197 1.215406 -0.795307 17 8 0 3.232956 -0.842364 -0.198297 18 1 0 1.017456 -0.323327 2.004687 19 1 0 -0.624412 2.898701 1.107919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344475 0.000000 3 C 2.487206 1.487480 0.000000 4 C 2.942684 2.485423 1.342604 0.000000 5 H 2.639672 2.188166 3.498439 4.657417 0.000000 6 H 1.080161 2.140258 3.488897 4.022711 2.444609 7 C 2.443213 1.473890 2.526113 3.779057 1.089997 8 C 3.781757 2.527273 1.472981 2.439190 3.922653 9 H 2.706531 2.775365 2.142641 1.079337 4.929045 10 C 4.220924 2.877081 2.469479 3.673061 3.442779 11 C 3.676021 2.469253 2.873151 4.214874 2.130052 12 H 4.659205 3.499346 2.187262 2.634589 5.013150 13 H 5.307064 3.964028 3.470911 4.571280 4.305713 14 H 4.574214 3.470811 3.961127 5.302015 2.492481 15 S 2.975608 3.304616 3.706069 3.762778 4.357301 16 O 3.444582 3.447940 3.242238 2.981166 4.992728 17 O 3.320733 4.096855 4.749971 4.710919 4.890140 18 H 1.081946 2.143816 2.774558 2.704517 3.721048 19 H 4.020822 3.483561 2.133895 1.078171 5.609617 6 7 8 9 10 6 H 0.000000 7 C 2.707755 0.000000 8 C 4.667159 2.832725 0.000000 9 H 3.728508 4.223559 3.450997 0.000000 10 C 4.883793 2.439617 1.347018 4.601076 0.000000 11 C 4.049612 1.346995 2.436710 4.919756 1.458038 12 H 5.616373 3.923283 1.090646 3.713925 2.130332 13 H 5.942096 3.394406 2.134661 5.560423 1.088469 14 H 4.770671 2.133659 3.392782 6.003844 2.183842 15 S 3.340326 4.116651 4.747531 3.482590 5.280754 16 O 4.148612 4.451440 4.173866 2.837784 4.970431 17 O 3.339132 4.906513 5.942073 4.164954 6.449062 18 H 1.798429 3.455061 4.222484 2.093280 4.922558 19 H 5.100805 4.659272 2.696680 1.795464 4.038777 11 12 13 14 15 11 C 0.000000 12 H 3.441135 0.000000 13 H 2.183835 2.494716 0.000000 14 H 1.089417 4.305578 2.457658 0.000000 15 S 4.998163 5.373441 6.223897 5.816260 0.000000 16 O 5.090320 4.547679 5.843819 6.014318 1.410926 17 O 5.981514 6.616843 7.440133 6.749066 1.406387 18 H 4.602378 4.925844 6.005533 5.562461 2.993884 19 H 4.871111 2.431650 4.759968 5.930285 4.518714 16 17 18 19 16 O 0.000000 17 O 2.603376 0.000000 18 H 3.278788 3.167172 0.000000 19 H 3.480450 5.530014 3.725774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6982493 0.6037030 0.5429228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4876095336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002301 0.000552 0.002120 Rot= 1.000000 -0.000066 0.000196 -0.000399 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119962521215E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512879 0.000823914 0.000585564 2 6 -0.001105384 0.000006142 -0.000169417 3 6 -0.001366703 -0.001849977 -0.000639097 4 6 0.000049690 0.000284540 0.000865871 5 1 -0.000035313 0.000113747 0.000047283 6 1 -0.000022021 0.000038713 -0.000013130 7 6 0.000460369 0.000295912 0.000296777 8 6 -0.000403325 -0.000324557 0.000222634 9 1 0.000740934 -0.000231426 0.000334509 10 6 0.000055808 -0.000186201 0.000109356 11 6 0.000117360 0.000126166 -0.000244142 12 1 0.000064024 0.000011421 -0.000067503 13 1 0.000056764 0.000055169 0.000012651 14 1 -0.000004225 0.000064941 0.000043310 15 16 -0.002157084 0.002711849 -0.002201647 16 8 0.000558663 0.000088996 -0.000517627 17 8 0.003176314 -0.002996867 0.001604334 18 1 -0.000376499 -0.000584657 -0.000148459 19 1 -0.000322250 0.001552175 -0.000121269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176314 RMS 0.000962322 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 = 0.000028490 at pt 48 Maximum DWI gradient std dev = 1.052242884 at pt 52 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26417 NET REACTION COORDINATE UP TO THIS POINT = 7.22197 # 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 0.354190 -0.977373 1.464265 2 6 0 -0.737414 -0.566571 0.794293 3 6 0 -1.119911 0.865264 0.683861 4 6 0 -0.381619 1.859333 1.209453 5 1 0 -1.309510 -2.592278 0.202058 6 1 0 0.641521 -2.014805 1.556563 7 6 0 -1.609710 -1.547376 0.127515 8 6 0 -2.360541 1.178047 -0.044495 9 1 0 0.546778 1.705356 1.742700 10 6 0 -3.116383 0.221124 -0.616539 11 6 0 -2.727331 -1.180910 -0.529885 12 1 0 -2.636642 2.231664 -0.101551 13 1 0 -4.031687 0.454131 -1.157617 14 1 0 -3.374107 -1.909991 -1.017082 15 16 0 2.159658 -0.132728 -0.765481 16 8 0 1.767867 1.222192 -0.800915 17 8 0 3.229169 -0.860545 -0.193834 18 1 0 1.006071 -0.318519 2.017444 19 1 0 -0.648213 2.905028 1.124895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345072 0.000000 3 C 2.485421 1.486153 0.000000 4 C 2.941640 2.486757 1.345175 0.000000 5 H 2.639883 2.186669 3.496094 4.657538 0.000000 6 H 1.080437 2.140069 3.486983 4.021971 2.444316 7 C 2.443093 1.472233 2.523936 3.779479 1.089723 8 C 3.780471 2.526223 1.472243 2.439810 3.921837 9 H 2.704006 2.776738 2.145867 1.081657 4.928391 10 C 4.220310 2.875831 2.468168 3.673814 3.442400 11 C 3.676117 2.467920 2.871202 4.215535 2.130239 12 H 4.657765 3.498532 2.187326 2.634861 5.012372 13 H 5.306542 3.962831 3.469656 4.571718 4.305761 14 H 4.574610 3.469583 3.959374 5.302853 2.492866 15 S 2.990804 3.318756 3.721848 3.785071 4.361266 16 O 3.459424 3.467102 3.266683 3.011282 5.002637 17 O 3.320911 4.098365 4.760595 4.733364 4.873934 18 H 1.079372 2.144147 2.774813 2.705840 3.718538 19 H 4.024055 3.488446 2.139544 1.082451 5.613316 6 7 8 9 10 6 H 0.000000 7 C 2.707159 0.000000 8 C 4.665841 2.832184 0.000000 9 H 3.726020 4.223686 3.453205 0.000000 10 C 4.882990 2.439523 1.346934 4.603010 0.000000 11 C 4.049421 1.347424 2.436147 4.920870 1.457590 12 H 5.614997 3.922780 1.090686 3.716507 2.130173 13 H 5.941489 3.394639 2.134437 5.562350 1.088503 14 H 4.770734 2.134172 3.392524 6.005037 2.183691 15 S 3.352439 4.123930 4.761319 3.502986 5.289991 16 O 4.159869 4.465480 4.197365 2.862601 4.989191 17 O 3.330485 4.897933 5.951724 4.186793 6.450947 18 H 1.795187 3.453148 4.222012 2.093443 4.921759 19 H 5.104362 4.662955 2.698520 1.802470 4.040767 11 12 13 14 15 11 C 0.000000 12 H 3.440545 0.000000 13 H 2.183747 2.494203 0.000000 14 H 1.089605 4.305271 2.457892 0.000000 15 S 5.003684 5.388474 6.231447 5.817604 0.000000 16 O 5.104425 4.572509 5.861056 6.024715 1.410874 17 O 5.974568 6.631592 7.441591 6.736641 1.414338 18 H 4.601184 4.925742 6.004749 5.561213 3.018270 19 H 4.874004 2.431345 4.760741 5.933209 4.548146 16 17 18 19 16 O 0.000000 17 O 2.615673 0.000000 18 H 3.301101 3.182091 0.000000 19 H 3.518256 5.563513 3.731562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6885074 0.6012536 0.5411703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.1486477232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001943 0.000450 0.001519 Rot= 1.000000 -0.000081 0.000299 -0.000263 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121102458250E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901766 -0.000287041 0.000325588 2 6 0.000474139 0.000243231 0.000585728 3 6 0.000284520 0.001580510 0.001203824 4 6 -0.001071797 -0.000400610 -0.000036268 5 1 -0.000039365 -0.000083678 0.000021595 6 1 0.000051552 0.000021781 -0.000195524 7 6 -0.000300538 -0.000164419 -0.000537932 8 6 -0.000467832 -0.000072821 -0.000030920 9 1 -0.000493318 0.000099011 -0.000294004 10 6 -0.000157867 -0.000082206 -0.000146824 11 6 0.000326759 -0.000349908 -0.000138149 12 1 0.000082000 0.000001376 -0.000014403 13 1 0.000008608 0.000018090 0.000060825 14 1 0.000023772 0.000106821 0.000172560 15 16 0.003417699 -0.001573657 0.000817469 16 8 0.001210452 -0.000552310 -0.000140841 17 8 -0.003178650 0.001932324 -0.001665240 18 1 0.000402504 0.000368324 0.000057208 19 1 0.000329128 -0.000804818 -0.000044693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417699 RMS 0.000864795 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= -0.0000243641 Current lowest Hessian eigenvalue = 0.0000570882 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019761 at pt 46 Maximum DWI gradient std dev = 0.840462682 at pt 48 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26602 NET REACTION COORDINATE UP TO THIS POINT = 7.48799 # 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 0.344957 -0.974498 1.476662 2 6 0 -0.742333 -0.563849 0.801414 3 6 0 -1.130278 0.868217 0.692992 4 6 0 -0.397415 1.861556 1.220617 5 1 0 -1.304546 -2.590717 0.199966 6 1 0 0.636763 -2.010457 1.564384 7 6 0 -1.608382 -1.546746 0.126088 8 6 0 -2.369392 1.176511 -0.041797 9 1 0 0.528034 1.709432 1.755924 10 6 0 -3.119180 0.218029 -0.618397 11 6 0 -2.724958 -1.183115 -0.533094 12 1 0 -2.648428 2.229144 -0.098375 13 1 0 -4.033875 0.448411 -1.161410 14 1 0 -3.368790 -1.912768 -1.021068 15 16 0 2.168060 -0.134122 -0.770602 16 8 0 1.783137 1.220940 -0.807599 17 8 0 3.231210 -0.859770 -0.201544 18 1 0 0.998104 -0.311538 2.026875 19 1 0 -0.664630 2.905744 1.137786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344169 0.000000 3 C 2.487178 1.487639 0.000000 4 C 2.942767 2.485416 1.342460 0.000000 5 H 2.638744 2.187696 3.498237 4.656968 0.000000 6 H 1.079841 2.139323 3.488341 4.022460 2.442748 7 C 2.442754 1.473835 2.526264 3.779015 1.089794 8 C 3.781567 2.527287 1.473215 2.439605 3.922289 9 H 2.704623 2.773577 2.141837 1.079884 4.926523 10 C 4.220383 2.876908 2.469457 3.673032 3.442625 11 C 3.675189 2.468846 2.873021 4.214615 2.129857 12 H 4.658799 3.499090 2.187044 2.634753 5.012592 13 H 5.306436 3.963786 3.470723 4.571091 4.305680 14 H 4.572846 3.469769 3.960153 5.300920 2.492317 15 S 3.013326 3.335609 3.745107 3.811738 4.363009 16 O 3.479391 3.486028 3.296084 3.046121 5.007764 17 O 3.340658 4.108836 4.775846 4.753428 4.871393 18 H 1.081135 2.143487 2.775082 2.705525 3.719469 19 H 4.023727 3.486727 2.136864 1.081015 5.612493 6 7 8 9 10 6 H 0.000000 7 C 2.706363 0.000000 8 C 4.666214 2.832569 0.000000 9 H 3.726404 4.221769 3.451215 0.000000 10 C 4.882396 2.439508 1.346602 4.600419 0.000000 11 C 4.047848 1.346659 2.436315 4.918169 1.458044 12 H 5.615288 3.922935 1.090458 3.714624 2.129933 13 H 5.940610 3.394307 2.134049 5.559858 1.088396 14 H 4.768497 2.132833 3.391373 6.001438 2.182830 15 S 3.364173 4.130505 4.778848 3.531532 5.301140 16 O 4.169221 4.475964 4.222786 2.895783 5.007429 17 O 3.342714 4.899074 5.961434 4.211845 6.454678 18 H 1.797440 3.454345 4.223000 2.092535 4.922391 19 H 5.103395 4.662495 2.699607 1.798806 4.041387 11 12 13 14 15 11 C 0.000000 12 H 3.440690 0.000000 13 H 2.184015 2.494096 0.000000 14 H 1.088592 4.304151 2.457072 0.000000 15 S 5.009832 5.406984 6.241480 5.820912 0.000000 16 O 5.116420 4.599809 5.878742 6.033908 1.409159 17 O 5.974145 6.642452 7.444068 6.733530 1.407366 18 H 4.601552 4.926353 6.005289 5.560904 3.037458 19 H 4.873967 2.433379 4.761995 5.932216 4.572403 16 17 18 19 16 O 0.000000 17 O 2.606449 0.000000 18 H 3.316476 3.202057 0.000000 19 H 3.551711 5.581261 3.729085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6807894 0.5977991 0.5391222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.8616962440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001451 0.000257 0.001213 Rot= 1.000000 -0.000072 0.000078 -0.000333 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122175060440E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558743 0.000632687 0.000210593 2 6 -0.001079952 0.000215433 -0.000201566 3 6 -0.001371914 -0.001662873 -0.000685923 4 6 0.000038201 0.001336580 0.000892854 5 1 0.000004288 -0.000016014 -0.000024931 6 1 0.000004604 -0.000180385 0.000124864 7 6 0.000611032 0.000273391 0.000548563 8 6 0.000013599 0.000002479 0.000432179 9 1 0.000457922 -0.000021811 0.000264599 10 6 -0.000098873 -0.000346483 -0.000050824 11 6 -0.000113389 0.000298951 -0.000189458 12 1 0.000002901 0.000108820 -0.000024550 13 1 0.000000328 0.000016957 -0.000040691 14 1 -0.000209482 -0.000245220 -0.000210155 15 16 -0.000843543 0.000924048 -0.001583359 16 8 0.000257552 0.001071962 -0.000435904 17 8 0.001954036 -0.002131136 0.001039322 18 1 -0.000246046 -0.000305559 0.000063038 19 1 0.000059996 0.000028172 -0.000128650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131136 RMS 0.000681951 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 = 0.000013669 at pt 46 Maximum DWI gradient std dev = 0.747671428 at pt 107 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26646 NET REACTION COORDINATE UP TO THIS POINT = 7.75445 # 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 0.340908 -0.967029 1.483386 2 6 0 -0.747565 -0.560977 0.805866 3 6 0 -1.139672 0.868546 0.697666 4 6 0 -0.410922 1.865324 1.230610 5 1 0 -1.299166 -2.588867 0.199421 6 1 0 0.633874 -2.003237 1.575652 7 6 0 -1.606738 -1.545725 0.127328 8 6 0 -2.377949 1.174638 -0.037488 9 1 0 0.514712 1.715532 1.768876 10 6 0 -3.121455 0.214034 -0.620595 11 6 0 -2.721784 -1.185342 -0.538214 12 1 0 -2.662095 2.226555 -0.091119 13 1 0 -4.034662 0.442364 -1.167401 14 1 0 -3.358979 -1.917676 -1.034843 15 16 0 2.173927 -0.131810 -0.776105 16 8 0 1.797987 1.227820 -0.811703 17 8 0 3.227356 -0.876632 -0.199781 18 1 0 0.987032 -0.304263 2.039441 19 1 0 -0.680240 2.907046 1.144543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344873 0.000000 3 C 2.485720 1.486267 0.000000 4 C 2.941320 2.486096 1.344869 0.000000 5 H 2.639842 2.187322 3.496769 4.657483 0.000000 6 H 1.080772 2.140340 3.487615 4.021991 2.444099 7 C 2.442766 1.472522 2.524310 3.779215 1.089928 8 C 3.780473 2.526214 1.472234 2.440147 3.922227 9 H 2.703303 2.775469 2.145196 1.081188 4.927596 10 C 4.220142 2.875897 2.468534 3.674331 3.442298 11 C 3.676221 2.468587 2.872095 4.216086 2.130218 12 H 4.657903 3.498620 2.187268 2.635381 5.013011 13 H 5.306474 3.963014 3.470025 4.572392 4.305752 14 H 4.575409 3.471070 3.961053 5.304188 2.493338 15 S 3.027020 3.349916 3.762001 3.833653 4.364763 16 O 3.493977 3.506589 3.322215 3.075180 5.018151 17 O 3.342575 4.112294 4.787691 4.775082 4.855977 18 H 1.079784 2.143931 2.774655 2.704735 3.719112 19 H 4.020698 3.485171 2.136881 1.079409 5.610828 6 7 8 9 10 6 H 0.000000 7 C 2.706899 0.000000 8 C 4.666067 2.832367 0.000000 9 H 3.725691 4.222681 3.452971 0.000000 10 C 4.882856 2.439366 1.347432 4.602802 0.000000 11 C 4.049422 1.347646 2.436894 4.920634 1.457661 12 H 5.615396 3.923212 1.090938 3.716562 2.131102 13 H 5.941424 3.394648 2.134860 5.562327 1.088613 14 H 4.771255 2.135260 3.394045 6.005542 2.184538 15 S 3.377094 4.136276 4.792905 3.555643 5.308942 16 O 4.182625 4.490712 4.247433 2.923020 5.026450 17 O 3.338795 4.891130 5.971054 4.237141 6.455543 18 H 1.796200 3.453267 4.221834 2.091856 4.921797 19 H 5.101335 4.660504 2.698269 1.799280 4.040737 11 12 13 14 15 11 C 0.000000 12 H 3.441583 0.000000 13 H 2.183793 2.495128 0.000000 14 H 1.090400 4.307077 2.458436 0.000000 15 S 5.013432 5.423855 6.247349 5.819735 0.000000 16 O 5.130934 4.626991 5.896038 6.044688 1.411097 17 O 5.966749 6.657868 7.443987 6.720187 1.413018 18 H 4.601730 4.925490 6.004889 5.562566 3.060353 19 H 4.873111 2.432628 4.761501 5.933238 4.590186 16 17 18 19 16 O 0.000000 17 O 2.616537 0.000000 18 H 3.336758 3.218816 0.000000 19 H 3.576074 5.602922 3.727350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6710293 0.5954137 0.5374284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.5261617291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001881 0.000284 0.001541 Rot= 1.000000 -0.000032 0.000328 -0.000139 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123091945483E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732505 -0.000276718 0.000412292 2 6 0.000337525 -0.000052556 0.000493494 3 6 0.000291394 0.001124909 0.001028779 4 6 -0.000562756 -0.001333604 -0.000302501 5 1 -0.000023102 0.000039748 0.000044379 6 1 0.000025702 0.000224323 -0.000234209 7 6 -0.000592315 -0.000146041 -0.000642908 8 6 -0.000754055 -0.000404058 -0.000412033 9 1 -0.000260777 -0.000039134 -0.000087976 10 6 0.000109905 0.000343658 0.000106001 11 6 0.000415661 -0.000490453 -0.000044171 12 1 0.000051897 -0.000181110 -0.000014405 13 1 0.000064685 0.000025366 0.000101954 14 1 0.000305080 0.000405940 0.000373294 15 16 0.002450015 -0.000386256 0.000504811 16 8 0.001251761 -0.001246776 -0.000069934 17 8 -0.002464805 0.001497442 -0.001290480 18 1 0.000246380 0.000204525 -0.000000549 19 1 -0.000159689 0.000690796 0.000034165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464805 RMS 0.000710079 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 = 0.000012587 at pt 47 Maximum DWI gradient std dev = 0.846806766 at pt 141 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26677 NET REACTION COORDINATE UP TO THIS POINT = 8.02122 # 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 0.331858 -0.963842 1.495855 2 6 0 -0.752372 -0.559247 0.811989 3 6 0 -1.149304 0.870288 0.705256 4 6 0 -0.426644 1.867412 1.240539 5 1 0 -1.293988 -2.587480 0.197151 6 1 0 0.630928 -1.997623 1.583185 7 6 0 -1.605522 -1.545608 0.125692 8 6 0 -2.386323 1.172271 -0.035639 9 1 0 0.496524 1.720090 1.781455 10 6 0 -3.124584 0.211097 -0.621023 11 6 0 -2.719460 -1.187339 -0.540240 12 1 0 -2.673790 2.222758 -0.088555 13 1 0 -4.037448 0.436871 -1.168727 14 1 0 -3.353469 -1.919225 -1.036726 15 16 0 2.182813 -0.131391 -0.782070 16 8 0 1.813325 1.226875 -0.818376 17 8 0 3.228048 -0.877340 -0.205936 18 1 0 0.976882 -0.296941 2.050557 19 1 0 -0.704083 2.912034 1.162989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344219 0.000000 3 C 2.486548 1.487453 0.000000 4 C 2.942195 2.485644 1.342767 0.000000 5 H 2.639358 2.187489 3.497894 4.656932 0.000000 6 H 1.079709 2.139436 3.487821 4.021736 2.444243 7 C 2.443203 1.473695 2.525982 3.779067 1.089797 8 C 3.781133 2.527137 1.473206 2.439712 3.922132 9 H 2.704103 2.773983 2.142223 1.080062 4.926573 10 C 4.220029 2.876516 2.468862 3.672557 3.442750 11 C 3.675075 2.468291 2.872365 4.214224 2.129815 12 H 4.658186 3.498911 2.187091 2.634848 5.012372 13 H 5.305924 3.963233 3.470020 4.570440 4.305682 14 H 4.572566 3.468861 3.959069 5.300081 2.492084 15 S 3.050893 3.367401 3.783979 3.859459 4.367996 16 O 3.514207 3.525779 3.350489 3.109161 5.023544 17 O 3.360281 4.120813 4.800593 4.794031 4.851378 18 H 1.080975 2.143169 2.773612 2.703783 3.720018 19 H 4.025717 3.489316 2.139268 1.083615 5.614757 6 7 8 9 10 6 H 0.000000 7 C 2.707455 0.000000 8 C 4.666114 2.832410 0.000000 9 H 3.725421 4.221959 3.451484 0.000000 10 C 4.882709 2.439497 1.345942 4.600150 0.000000 11 C 4.048530 1.346358 2.435849 4.917923 1.458175 12 H 5.614934 3.922714 1.090394 3.714903 2.129206 13 H 5.940834 3.394114 2.133288 5.559418 1.088244 14 H 4.769224 2.132164 3.390412 6.000767 2.182537 15 S 3.389041 4.144336 4.809750 3.583742 5.320873 16 O 4.190817 4.501826 4.272318 2.955731 5.045165 17 O 3.346793 4.890803 5.979220 4.261172 6.458554 18 H 1.797342 3.454430 4.221605 2.090831 4.921124 19 H 5.105248 4.664671 2.700632 1.801302 4.041854 11 12 13 14 15 11 C 0.000000 12 H 3.440184 0.000000 13 H 2.184066 2.493136 0.000000 14 H 1.088174 4.303140 2.456917 0.000000 15 S 5.020536 5.441467 6.258120 5.823368 0.000000 16 O 5.143143 4.653882 5.914254 6.053212 1.408093 17 O 5.964957 6.667539 7.445908 6.715065 1.407440 18 H 4.600868 4.924641 6.003813 5.560132 3.083091 19 H 4.875202 2.433353 4.761791 5.932880 4.623836 16 17 18 19 16 O 0.000000 17 O 2.608495 0.000000 18 H 3.354464 3.239810 0.000000 19 H 3.619794 5.629829 3.729738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6637695 0.5920760 0.5353996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2525636714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001523 0.000443 0.001128 Rot= 1.000000 -0.000057 0.000059 -0.000390 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123935633840E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288526 0.000601026 0.000054396 2 6 -0.000623163 0.000179146 -0.000065648 3 6 -0.000945361 -0.000950364 -0.000513122 4 6 -0.000538565 0.002044193 0.000903821 5 1 0.000003218 -0.000034894 -0.000040927 6 1 -0.000000711 -0.000234005 0.000126611 7 6 0.000857098 0.000153658 0.000721610 8 6 0.000356416 0.000554677 0.000787169 9 1 0.000337751 0.000037311 0.000106110 10 6 -0.000387843 -0.000891079 -0.000420624 11 6 -0.000368770 0.000387017 -0.000259036 12 1 0.000031963 0.000181413 -0.000021432 13 1 -0.000112914 -0.000007068 -0.000090303 14 1 -0.000346798 -0.000383251 -0.000323822 15 16 -0.000429035 0.000198189 -0.001341134 16 8 0.000084854 0.001535336 -0.000369873 17 8 0.001522258 -0.001814701 0.000857057 18 1 -0.000199187 -0.000261647 0.000067619 19 1 0.000470264 -0.001294956 -0.000178471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044193 RMS 0.000669697 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 = 0.000014099 at pt 48 Maximum DWI gradient std dev = 0.924143425 at pt 104 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26690 NET REACTION COORDINATE UP TO THIS POINT = 8.28812 # 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 0.327273 -0.957096 1.503005 2 6 0 -0.757437 -0.555910 0.817528 3 6 0 -1.159133 0.871680 0.711277 4 6 0 -0.440913 1.871547 1.251490 5 1 0 -1.288142 -2.585472 0.197896 6 1 0 0.627072 -1.991292 1.593521 7 6 0 -1.603573 -1.544534 0.127794 8 6 0 -2.395310 1.170623 -0.030985 9 1 0 0.482065 1.725799 1.795160 10 6 0 -3.126344 0.206205 -0.624656 11 6 0 -2.716143 -1.190277 -0.545210 12 1 0 -2.688097 2.220230 -0.081494 13 1 0 -4.037888 0.429268 -1.176661 14 1 0 -3.343761 -1.925328 -1.049504 15 16 0 2.188013 -0.129557 -0.787223 16 8 0 1.827801 1.233869 -0.821721 17 8 0 3.223918 -0.892025 -0.204883 18 1 0 0.966132 -0.291230 2.063543 19 1 0 -0.715040 2.910290 1.165723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344405 0.000000 3 C 2.486093 1.486830 0.000000 4 C 2.941869 2.486174 1.344397 0.000000 5 H 2.639032 2.187399 3.497443 4.657562 0.000000 6 H 1.080571 2.139942 3.487906 4.022326 2.443126 7 C 2.442224 1.472772 2.525088 3.779429 1.089937 8 C 3.780579 2.526563 1.472567 2.440431 3.922557 9 H 2.703191 2.774585 2.144260 1.081068 4.926657 10 C 4.219915 2.876184 2.469310 3.674892 3.442243 11 C 3.675859 2.469009 2.873100 4.216582 2.130249 12 H 4.658165 3.498949 2.187420 2.635956 5.013253 13 H 5.306340 3.963424 3.470918 4.573217 4.305713 14 H 4.574852 3.471338 3.961843 5.304466 2.493464 15 S 3.064689 3.381224 3.801495 3.882270 4.368711 16 O 3.529343 3.545970 3.376839 3.138774 5.033497 17 O 3.363282 4.124255 4.812602 4.815531 4.836185 18 H 1.079686 2.143198 2.774479 2.704961 3.718325 19 H 4.019558 3.483903 2.135338 1.077723 5.609682 6 7 8 9 10 6 H 0.000000 7 C 2.706238 0.000000 8 C 4.665996 2.832691 0.000000 9 H 3.725379 4.221975 3.452870 0.000000 10 C 4.882359 2.439282 1.347946 4.602748 0.000000 11 C 4.048812 1.347681 2.437459 4.920300 1.457648 12 H 5.615420 3.923448 1.090849 3.717018 2.131521 13 H 5.940948 3.394611 2.135472 5.562615 1.088751 14 H 4.770476 2.135249 3.394385 6.004980 2.184307 15 S 3.401549 4.149161 4.823817 3.608505 5.327434 16 O 4.204379 4.516130 4.296968 2.983466 5.063446 17 O 3.344586 4.882736 5.988362 4.286133 6.458184 18 H 1.796133 3.452721 4.221772 2.091592 4.921607 19 H 5.099978 4.659640 2.698492 1.797851 4.041277 11 12 13 14 15 11 C 0.000000 12 H 3.442002 0.000000 13 H 2.183728 2.495771 0.000000 14 H 1.090191 4.307271 2.458069 0.000000 15 S 5.023389 5.458571 6.263049 5.821864 0.000000 16 O 5.157554 4.681259 5.931246 6.064442 1.410628 17 O 5.957272 6.682311 7.444729 6.701902 1.411941 18 H 4.601416 4.925649 6.004853 5.562061 3.105801 19 H 4.873022 2.434068 4.762725 5.933009 4.634909 16 17 18 19 16 O 0.000000 17 O 2.617069 0.000000 18 H 3.375374 3.256426 0.000000 19 H 3.636807 5.643717 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6536707 0.5897774 0.5337735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9231144253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002288 0.000327 0.002077 Rot= 1.000000 -0.000007 0.000332 -0.000207 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124759641556E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462297 -0.000253247 0.000491976 2 6 -0.000106565 0.000144424 0.000239088 3 6 -0.000033942 0.000421118 0.000675510 4 6 -0.000029851 -0.001752221 -0.000303751 5 1 -0.000035460 0.000038766 0.000052864 6 1 0.000043059 0.000119637 -0.000188859 7 6 -0.000643560 -0.000029260 -0.000644252 8 6 -0.000888896 -0.000921046 -0.000713885 9 1 -0.000163074 -0.000058149 0.000006635 10 6 0.000360817 0.000841807 0.000511891 11 6 0.000575404 -0.000415301 0.000071045 12 1 0.000036979 -0.000189789 -0.000018083 13 1 0.000161739 0.000054824 0.000124185 14 1 0.000275361 0.000338529 0.000314571 15 16 0.001880514 0.000028698 0.000294831 16 8 0.001106976 -0.001253697 -0.000035750 17 8 -0.001924815 0.001147300 -0.001008965 18 1 0.000274963 0.000236409 0.000057682 19 1 -0.000427353 0.001501196 0.000073267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924815 RMS 0.000655508 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= -0.0000336523 Current lowest Hessian eigenvalue = 0.0000506320 Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014209 at pt 60 Maximum DWI gradient std dev = 1.033088169 at pt 70 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26709 NET REACTION COORDINATE UP TO THIS POINT = 8.55521 # 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 0.318034 -0.953125 1.516966 2 6 0 -0.762564 -0.554479 0.823195 3 6 0 -1.168257 0.872217 0.716660 4 6 0 -0.455823 1.872959 1.259726 5 1 0 -1.283043 -2.584205 0.195537 6 1 0 0.623792 -1.985091 1.605503 7 6 0 -1.602398 -1.544558 0.126184 8 6 0 -2.402988 1.167507 -0.030384 9 1 0 0.464228 1.730545 1.807495 10 6 0 -3.129871 0.203374 -0.623762 11 6 0 -2.713540 -1.192214 -0.547571 12 1 0 -2.698974 2.215774 -0.080132 13 1 0 -4.040869 0.424286 -1.176350 14 1 0 -3.336382 -1.927245 -1.055000 15 16 0 2.196867 -0.128363 -0.793455 16 8 0 1.843353 1.233999 -0.827669 17 8 0 3.223547 -0.894966 -0.209850 18 1 0 0.954836 -0.281746 2.076241 19 1 0 -0.740756 2.916236 1.183824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344593 0.000000 3 C 2.486247 1.487077 0.000000 4 C 2.941391 2.485379 1.343119 0.000000 5 H 2.640084 2.187382 3.497370 4.656513 0.000000 6 H 1.079945 2.140243 3.487935 4.021155 2.446009 7 C 2.443794 1.473567 2.525458 3.778753 1.089800 8 C 3.780918 2.526821 1.473036 2.439980 3.921819 9 H 2.703306 2.774023 2.142815 1.080197 4.926300 10 C 4.219984 2.876138 2.468201 3.672272 3.442764 11 C 3.675584 2.468200 2.871943 4.214131 2.129829 12 H 4.657788 3.498569 2.187035 2.635237 5.012051 13 H 5.305775 3.962757 3.469298 4.570085 4.305659 14 H 4.573694 3.469386 3.959360 5.300673 2.492317 15 S 3.090031 3.399024 3.821736 3.906099 4.372532 16 O 3.550693 3.565784 3.403768 3.170441 5.039840 17 O 3.380426 4.131851 4.823825 4.833096 4.829826 18 H 1.081228 2.143355 2.772654 2.701742 3.721084 19 H 4.025416 3.489469 2.139863 1.084147 5.614770 6 7 8 9 10 6 H 0.000000 7 C 2.708944 0.000000 8 C 4.666519 2.832093 0.000000 9 H 3.724542 4.221853 3.451918 0.000000 10 C 4.883543 2.439438 1.345366 4.600088 0.000000 11 C 4.049958 1.346376 2.435613 4.918035 1.458356 12 H 5.615106 3.922389 1.090388 3.715432 2.128605 13 H 5.941621 3.393977 2.132667 5.559275 1.088151 14 H 4.771226 2.132685 3.390951 6.001495 2.183609 15 S 3.417163 4.157614 4.839445 3.636278 5.339755 16 O 4.215471 4.528069 4.321053 3.015399 5.082984 17 O 3.352999 4.881048 5.995323 4.310084 6.460928 18 H 1.797935 3.454976 4.220567 2.088596 4.920386 19 H 5.105175 4.664730 2.700994 1.801892 4.041641 11 12 13 14 15 11 C 0.000000 12 H 3.439927 0.000000 13 H 2.184088 2.492349 0.000000 14 H 1.088893 4.303634 2.457789 0.000000 15 S 5.030341 5.474767 6.273865 5.824193 0.000000 16 O 5.170130 4.706956 5.949898 6.072463 1.407897 17 O 5.954109 6.691023 7.446226 6.694217 1.407958 18 H 4.601122 4.923198 6.002907 5.561195 3.130707 19 H 4.875343 2.433691 4.761405 5.933710 4.669994 16 17 18 19 16 O 0.000000 17 O 2.611345 0.000000 18 H 3.394060 3.278613 0.000000 19 H 3.681528 5.673031 3.728073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6465668 0.5865885 0.5318296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6518698642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001509 0.000294 0.001033 Rot= 1.000000 0.000046 0.000132 -0.000379 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125507938783E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121948 0.000669626 -0.000178473 2 6 0.000017240 -0.000176048 0.000312833 3 6 -0.000477315 -0.000331838 -0.000160252 4 6 -0.000828610 0.001986960 0.000730436 5 1 0.000014363 -0.000040438 -0.000049313 6 1 -0.000070018 -0.000075732 0.000077665 7 6 0.000795407 0.000063881 0.000653182 8 6 0.000585992 0.001078905 0.001058774 9 1 0.000254454 0.000018441 -0.000008381 10 6 -0.000636481 -0.001506262 -0.000886794 11 6 -0.000493058 0.000187068 -0.000399329 12 1 0.000059461 0.000225578 -0.000022502 13 1 -0.000212591 -0.000026928 -0.000098801 14 1 -0.000187997 -0.000093538 -0.000078628 15 16 0.000022637 -0.000032428 -0.000994149 16 8 0.000168838 0.001228198 -0.000263425 17 8 0.000821646 -0.001229948 0.000512926 18 1 -0.000285413 -0.000362283 -0.000029894 19 1 0.000573393 -0.001583212 -0.000175874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986960 RMS 0.000622951 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 = 0.000012671 at pt 64 Maximum DWI gradient std dev = 1.042198015 at pt 82 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26761 NET REACTION COORDINATE UP TO THIS POINT = 8.82282 # 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 0.312391 -0.947653 1.523734 2 6 0 -0.767562 -0.551427 0.829541 3 6 0 -1.178194 0.874162 0.724272 4 6 0 -0.470761 1.877117 1.271612 5 1 0 -1.277946 -2.582454 0.197782 6 1 0 0.618167 -1.979885 1.613456 7 6 0 -1.600732 -1.543743 0.128928 8 6 0 -2.411839 1.166159 -0.025591 9 1 0 0.450009 1.735334 1.820003 10 6 0 -3.130636 0.198090 -0.629298 11 6 0 -2.710489 -1.195338 -0.551366 12 1 0 -2.712386 2.213519 -0.074003 13 1 0 -4.040234 0.416080 -1.186722 14 1 0 -3.329523 -1.932090 -1.060760 15 16 0 2.202582 -0.126628 -0.799149 16 8 0 1.858031 1.239972 -0.830944 17 8 0 3.220174 -0.906616 -0.210709 18 1 0 0.944037 -0.279116 2.088672 19 1 0 -0.752121 2.914675 1.188855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343576 0.000000 3 C 2.485959 1.487281 0.000000 4 C 2.942145 2.486230 1.343860 0.000000 5 H 2.638161 2.187392 3.497905 4.657513 0.000000 6 H 1.080301 2.138986 3.487570 4.022323 2.441816 7 C 2.441484 1.472998 2.525716 3.779529 1.089886 8 C 3.780216 2.526855 1.472901 2.440487 3.922717 9 H 2.702801 2.773584 2.143195 1.081043 4.925518 10 C 4.219325 2.876474 2.470072 3.675258 3.442085 11 C 3.674940 2.469106 2.873675 4.216586 2.130139 12 H 4.657794 3.499094 2.187434 2.636044 5.013267 13 H 5.305816 3.963807 3.471745 4.573748 4.305612 14 H 4.572993 3.470318 3.961011 5.303068 2.493165 15 S 3.105268 3.413919 3.840838 3.930624 4.374818 16 O 3.566400 3.586092 3.430914 3.201557 5.050106 17 O 3.386027 4.136462 4.836424 4.854837 4.817508 18 H 1.079386 2.142227 2.774077 2.705288 3.717263 19 H 4.020312 3.484711 2.135666 1.078211 5.610450 6 7 8 9 10 6 H 0.000000 7 C 2.705098 0.000000 8 C 4.665297 2.832903 0.000000 9 H 3.724753 4.221092 3.452586 0.000000 10 C 4.881295 2.439159 1.348439 4.602522 0.000000 11 C 4.047458 1.347496 2.437682 4.919448 1.457476 12 H 5.614689 3.923516 1.090704 3.717077 2.131957 13 H 5.939894 3.394556 2.136005 5.562653 1.088857 14 H 4.768435 2.134219 3.393061 6.002804 2.182517 15 S 3.430102 4.163501 4.854128 3.660378 5.345793 16 O 4.228455 4.542408 4.345783 3.042274 5.100292 17 O 3.354091 4.874672 6.004184 4.333301 6.459751 18 H 1.795727 3.451917 4.221473 2.091472 4.921184 19 H 5.100460 4.660588 2.699417 1.798419 4.042629 11 12 13 14 15 11 C 0.000000 12 H 3.442119 0.000000 13 H 2.183705 2.496420 0.000000 14 H 1.088802 4.305882 2.456598 0.000000 15 S 5.034064 5.491723 6.278335 5.825145 0.000000 16 O 5.184618 4.733863 5.966147 6.084858 1.409723 17 O 5.947451 6.704416 7.444169 6.683765 1.410722 18 H 4.600524 4.925426 6.004537 5.560086 3.153839 19 H 4.873990 2.434968 4.764245 5.932529 4.683156 16 17 18 19 16 O 0.000000 17 O 2.616861 0.000000 18 H 3.415725 3.295711 0.000000 19 H 3.700961 5.686842 3.726517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6365710 0.5841603 0.5301222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3337814442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002184 0.000371 0.002015 Rot= 1.000000 -0.000060 0.000256 -0.000248 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126259654800E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118189 -0.000443693 0.000766169 2 6 -0.000801047 0.000504078 -0.000302283 3 6 -0.000451449 -0.000120686 0.000275263 4 6 0.000268122 -0.001234096 -0.000135300 5 1 -0.000038418 -0.000000468 0.000057162 6 1 0.000107418 -0.000049337 -0.000132624 7 6 -0.000487134 0.000045994 -0.000471734 8 6 -0.000996840 -0.001401053 -0.001004593 9 1 -0.000131243 0.000007053 0.000057336 10 6 0.000602146 0.001526707 0.000974944 11 6 0.000688420 -0.000088417 0.000326128 12 1 -0.000003576 -0.000174939 -0.000022227 13 1 0.000252043 0.000073741 0.000125778 14 1 -0.000039993 -0.000189804 -0.000098724 15 16 0.001363702 0.000111970 0.000032026 16 8 0.000833002 -0.000785194 -0.000040194 17 8 -0.001279246 0.000649085 -0.000657866 18 1 0.000356574 0.000344171 0.000185553 19 1 -0.000360669 0.001224890 0.000065186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526707 RMS 0.000594756 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 = 0.000010701 at pt 64 Maximum DWI gradient std dev = 1.010848437 at pt 139 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26735 NET REACTION COORDINATE UP TO THIS POINT = 9.09017 # 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 0.303124 -0.943386 1.539725 2 6 0 -0.772921 -0.549962 0.834518 3 6 0 -1.186795 0.874094 0.727450 4 6 0 -0.484562 1.878260 1.278468 5 1 0 -1.272821 -2.581297 0.194885 6 1 0 0.614424 -1.973783 1.629627 7 6 0 -1.599641 -1.543714 0.127380 8 6 0 -2.418713 1.162709 -0.026555 9 1 0 0.432324 1.740279 1.832660 10 6 0 -3.135009 0.195644 -0.626359 11 6 0 -2.708121 -1.197285 -0.553936 12 1 0 -2.721989 2.208960 -0.075100 13 1 0 -4.044060 0.411912 -1.183693 14 1 0 -3.319940 -1.936238 -1.072681 15 16 0 2.210887 -0.124900 -0.805101 16 8 0 1.874057 1.241937 -0.835337 17 8 0 3.218421 -0.912823 -0.214723 18 1 0 0.931974 -0.268156 2.103473 19 1 0 -0.774104 2.918641 1.201715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345352 0.000000 3 C 2.486540 1.486839 0.000000 4 C 2.941155 2.485258 1.343541 0.000000 5 H 2.641013 2.187545 3.497249 4.656518 0.000000 6 H 1.080142 2.141072 3.488368 4.021109 2.447294 7 C 2.444510 1.473449 2.525138 3.778666 1.089929 8 C 3.781173 2.526523 1.472904 2.440500 3.921695 9 H 2.702695 2.773825 2.143201 1.080207 4.926037 10 C 4.220198 2.875682 2.467515 3.672115 3.442904 11 C 3.676340 2.468163 2.871758 4.214368 2.129861 12 H 4.657923 3.498274 2.186955 2.635827 5.011940 13 H 5.305831 3.962162 3.468436 4.569731 4.305757 14 H 4.575698 3.470803 3.960902 5.302610 2.492693 15 S 3.131722 3.431055 3.858879 3.952133 4.378365 16 O 3.589482 3.606357 3.456360 3.230505 5.057798 17 O 3.402642 4.142872 4.846307 4.871535 4.808621 18 H 1.081295 2.143905 2.772608 2.700798 3.722157 19 H 4.023670 3.487986 2.139022 1.082644 5.613533 6 7 8 9 10 6 H 0.000000 7 C 2.709942 0.000000 8 C 4.666952 2.831838 0.000000 9 H 3.724062 4.221548 3.452344 0.000000 10 C 4.884069 2.439436 1.344641 4.599840 0.000000 11 C 4.050950 1.346452 2.435459 4.918080 1.458674 12 H 5.615432 3.922146 1.090400 3.716032 2.127889 13 H 5.942035 3.393902 2.131764 5.558863 1.088010 14 H 4.773164 2.133928 3.392649 6.003105 2.185938 15 S 3.448907 4.171651 4.867984 3.687813 5.358480 16 O 4.243062 4.555574 4.369014 3.073296 5.121440 17 O 3.362747 4.871219 6.010035 4.358103 6.462524 18 H 1.798480 3.455585 4.220367 2.087295 4.920106 19 H 5.103619 4.663510 2.701237 1.800583 4.041094 11 12 13 14 15 11 C 0.000000 12 H 3.439765 0.000000 13 H 2.184225 2.491231 0.000000 14 H 1.090628 4.305274 2.459773 0.000000 15 S 5.040807 5.505730 6.289345 5.826027 0.000000 16 O 5.198591 4.757807 5.986185 6.093828 1.408053 17 O 5.943054 6.712190 7.445634 6.673353 1.408720 18 H 4.601673 4.922776 6.002405 5.563202 3.180557 19 H 4.874790 2.434781 4.760932 5.934982 4.711754 16 17 18 19 16 O 0.000000 17 O 2.614473 0.000000 18 H 3.435769 3.319258 0.000000 19 H 3.738138 5.711976 3.725526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6292070 0.5811676 0.5282376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0494978101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001599 0.000101 0.001223 Rot= 1.000000 0.000134 0.000215 -0.000303 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126872062759E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000885974 0.000860687 -0.000803140 2 6 0.000863200 -0.000607984 0.001051890 3 6 0.000000914 0.000098031 0.000217257 4 6 -0.000795419 0.001046715 0.000295524 5 1 0.000027729 0.000027442 -0.000051754 6 1 -0.000134960 0.000067697 0.000053849 7 6 0.000660282 -0.000031967 0.000529929 8 6 0.000950504 0.001734385 0.001447232 9 1 0.000226825 -0.000055242 0.000012036 10 6 -0.000931808 -0.002399617 -0.001476326 11 6 -0.000755304 -0.000224371 -0.000739682 12 1 0.000070468 0.000268786 0.000006523 13 1 -0.000339411 -0.000065621 -0.000132374 14 1 0.000210745 0.000587031 0.000447073 15 16 0.000535643 -0.000130394 -0.000583655 16 8 0.000338583 0.000626702 -0.000144259 17 8 -0.000002703 -0.000488868 0.000074635 18 1 -0.000367986 -0.000412585 -0.000071150 19 1 0.000328669 -0.000900827 -0.000133608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399617 RMS 0.000682042 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 = 0.000010297 at pt 74 Maximum DWI gradient std dev = 1.043262462 at pt 102 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26697 NET REACTION COORDINATE UP TO THIS POINT = 9.35715 # 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 0.296574 -0.937928 1.545771 2 6 0 -0.778338 -0.547245 0.842881 3 6 0 -1.197279 0.876024 0.737258 4 6 0 -0.499667 1.882051 1.289392 5 1 0 -1.267752 -2.579570 0.199360 6 1 0 0.608204 -1.968117 1.637106 7 6 0 -1.597893 -1.543259 0.131043 8 6 0 -2.428097 1.161365 -0.019957 9 1 0 0.418197 1.745615 1.843849 10 6 0 -3.134054 0.189392 -0.634847 11 6 0 -2.704057 -1.200844 -0.558170 12 1 0 -2.737328 2.206579 -0.065271 13 1 0 -4.041318 0.402007 -1.198578 14 1 0 -3.313944 -1.939047 -1.073103 15 16 0 2.216512 -0.123471 -0.811061 16 8 0 1.887497 1.246132 -0.838641 17 8 0 3.215395 -0.920516 -0.217089 18 1 0 0.919405 -0.265759 2.116489 19 1 0 -0.791083 2.919279 1.210487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342432 0.000000 3 C 2.485098 1.487402 0.000000 4 C 2.941431 2.485661 1.342984 0.000000 5 H 2.637219 2.187233 3.497918 4.656628 0.000000 6 H 1.080160 2.138263 3.486924 4.021453 2.441352 7 C 2.440673 1.473237 2.526047 3.778971 1.089771 8 C 3.779202 2.526963 1.472992 2.439800 3.922894 9 H 2.702785 2.773236 2.142544 1.080977 4.924834 10 C 4.218431 2.876755 2.470877 3.675294 3.441822 11 C 3.674164 2.469521 2.874351 4.216286 2.130190 12 H 4.657032 3.499419 2.187734 2.635822 5.013672 13 H 5.305109 3.964300 3.472853 4.574256 4.305427 14 H 4.571278 3.469496 3.960088 5.301163 2.493258 15 S 3.147087 3.447352 3.879466 3.976387 4.381035 16 O 3.603689 3.626347 3.483717 3.260594 5.066462 17 O 3.409911 4.148827 4.859015 4.891376 4.798385 18 H 1.079560 2.140944 2.772418 2.703876 3.716552 19 H 4.021624 3.485984 2.136313 1.080273 5.611321 6 7 8 9 10 6 H 0.000000 7 C 2.704736 0.000000 8 C 4.664616 2.833201 0.000000 9 H 3.724333 4.220783 3.452029 0.000000 10 C 4.880688 2.438946 1.349517 4.602635 0.000000 11 C 4.047100 1.347539 2.438414 4.919328 1.457235 12 H 5.614158 3.924046 1.090940 3.716795 2.133273 13 H 5.939415 3.394448 2.137348 5.563175 1.089094 14 H 4.767528 2.133412 3.392108 6.001184 2.180523 15 S 3.461632 4.177684 4.883548 3.711599 5.362602 16 O 4.254094 4.568253 4.393379 3.099045 5.135583 17 O 3.366445 4.865876 6.018479 4.379502 6.459251 18 H 1.795739 3.451201 4.219816 2.090734 4.920116 19 H 5.101632 4.661586 2.698901 1.800275 4.043149 11 12 13 14 15 11 C 0.000000 12 H 3.443050 0.000000 13 H 2.183465 2.498250 0.000000 14 H 1.087226 4.305163 2.454659 0.000000 15 S 5.043480 5.525022 6.291799 5.826742 0.000000 16 O 5.210444 4.786394 5.999413 6.103714 1.408838 17 O 5.935894 6.725822 7.441255 6.663515 1.409202 18 H 4.599746 4.923843 6.003695 5.558294 3.205196 19 H 4.874734 2.433797 4.764900 5.931521 4.731872 16 17 18 19 16 O 0.000000 17 O 2.616104 0.000000 18 H 3.457717 3.338542 0.000000 19 H 3.764723 5.730084 3.727073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6198131 0.5788219 0.5266823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7702607063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002523 0.000420 0.002091 Rot= 1.000000 -0.000035 0.000215 -0.000379 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127438441717E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001013920 -0.000705236 0.001644899 2 6 -0.001705926 0.000743614 -0.001237938 3 6 -0.000965126 -0.000734732 -0.000307179 4 6 0.000289252 0.000356197 0.000561198 5 1 -0.000050932 -0.000070275 0.000058517 6 1 0.000184619 -0.000133317 -0.000174683 7 6 -0.000520794 0.000148651 -0.000444710 8 6 -0.001676831 -0.002269677 -0.001706585 9 1 -0.000062823 0.000071374 -0.000042879 10 6 0.001069237 0.002726978 0.001701325 11 6 0.001082719 0.000300617 0.000811777 12 1 0.000019318 -0.000385295 -0.000067206 13 1 0.000421107 0.000139411 0.000202443 14 1 -0.000362422 -0.000790088 -0.000553218 15 16 0.000644805 0.000374780 -0.000365533 16 8 0.000558903 -0.000259967 -0.000067887 17 8 -0.000407899 -0.000093859 -0.000159093 18 1 0.000408324 0.000303835 0.000155312 19 1 0.000060549 0.000276988 -0.000008558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726978 RMS 0.000830091 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 = 0.000013721 at pt 82 Maximum DWI gradient std dev = 1.097747907 at pt 137 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.62276 # 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 0.287376 -0.934085 1.564090 2 6 0 -0.782962 -0.545949 0.845552 3 6 0 -1.205169 0.875674 0.737580 4 6 0 -0.515357 1.884892 1.299370 5 1 0 -1.262139 -2.578804 0.196118 6 1 0 0.604112 -1.962635 1.655100 7 6 0 -1.596427 -1.543452 0.129196 8 6 0 -2.433823 1.157042 -0.024864 9 1 0 0.398208 1.751203 1.859934 10 6 0 -3.139075 0.186969 -0.630668 11 6 0 -2.702325 -1.203007 -0.558755 12 1 0 -2.744749 2.200722 -0.072852 13 1 0 -4.045188 0.397842 -1.194831 14 1 0 -3.304011 -1.945703 -1.085241 15 16 0 2.223458 -0.120538 -0.815905 16 8 0 1.902229 1.250116 -0.840489 17 8 0 3.212174 -0.929025 -0.219174 18 1 0 0.906085 -0.256121 2.134499 19 1 0 -0.808498 2.920994 1.220187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346318 0.000000 3 C 2.487175 1.486920 0.000000 4 C 2.942973 2.487279 1.345351 0.000000 5 H 2.641485 2.187207 3.497120 4.658266 0.000000 6 H 1.080055 2.141574 3.488745 4.022837 2.447689 7 C 2.445192 1.473059 2.524952 3.780418 1.090038 8 C 3.781867 2.526489 1.473119 2.442105 3.921508 9 H 2.703809 2.775075 2.144073 1.080142 4.926865 10 C 4.220698 2.875354 2.467065 3.673131 3.443250 11 C 3.676562 2.467338 2.871041 4.215517 2.129974 12 H 4.658366 3.498039 2.186974 2.636841 5.011422 13 H 5.306297 3.961821 3.468176 4.570784 4.305871 14 H 4.576067 3.470297 3.960806 5.304378 2.492377 15 S 3.174059 3.461211 3.893744 3.999656 4.383680 16 O 3.627739 3.644014 3.505201 3.290389 5.074289 17 O 3.425566 4.152289 4.866748 4.911069 4.786828 18 H 1.080649 2.144357 2.773037 2.702198 3.722012 19 H 4.022543 3.487220 2.138596 1.079680 5.612690 6 7 8 9 10 6 H 0.000000 7 C 2.710437 0.000000 8 C 4.667303 2.831542 0.000000 9 H 3.725177 4.222413 3.453389 0.000000 10 C 4.884361 2.439572 1.343659 4.600250 0.000000 11 C 4.051014 1.346176 2.434535 4.918406 1.458751 12 H 5.615534 3.921518 1.090067 3.716976 2.126465 13 H 5.942217 3.393832 2.131127 5.559402 1.088020 14 H 4.773173 2.133661 3.392440 6.003966 2.186809 15 S 3.481590 4.184426 4.893693 3.740999 5.374536 16 O 4.270227 4.580928 4.413078 3.131366 5.156457 17 O 3.373906 4.860198 6.022186 4.407348 6.461667 18 H 1.798111 3.455579 4.220766 2.088701 4.919939 19 H 5.102397 4.662872 2.702474 1.798285 4.041305 11 12 13 14 15 11 C 0.000000 12 H 3.438498 0.000000 13 H 2.184168 2.490052 0.000000 14 H 1.091243 4.304713 2.460397 0.000000 15 S 5.049872 5.533847 6.301447 5.827237 0.000000 16 O 5.224854 4.804926 6.018612 6.113763 1.408008 17 O 5.930572 6.730651 7.441894 6.651645 1.409716 18 H 4.601178 4.923115 6.002267 5.562942 3.233998 19 H 4.874279 2.437172 4.761804 5.935262 4.752826 16 17 18 19 16 O 0.000000 17 O 2.617374 0.000000 18 H 3.480174 3.363127 0.000000 19 H 3.792922 5.749801 3.724221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6114487 0.5761782 0.5249616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4741125642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002454 0.000247 0.002304 Rot= 1.000000 0.000171 0.000384 -0.000341 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127860129416E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002023582 0.001031301 -0.001712794 2 6 0.001907801 -0.000519934 0.002118363 3 6 0.000915822 0.001560163 0.001295647 4 6 -0.001171656 -0.001925806 -0.001127025 5 1 0.000000633 0.000050913 -0.000078671 6 1 -0.000149705 0.000041853 0.000051598 7 6 0.000891102 -0.000184881 0.000631184 8 6 0.001716535 0.002548056 0.002142022 9 1 0.000164509 -0.000154450 0.000142937 10 6 -0.001374872 -0.003367283 -0.002158316 11 6 -0.001119911 -0.000543420 -0.001194583 12 1 0.000102696 0.000515240 0.000009189 13 1 -0.000420729 -0.000085106 -0.000091655 14 1 0.000268424 0.000837926 0.000621219 15 16 0.001236276 -0.000608733 -0.000072803 16 8 0.000440089 0.000275859 -0.000045591 17 8 -0.000924024 0.000379753 -0.000454867 18 1 -0.000235376 -0.000206951 -0.000003505 19 1 -0.000224031 0.000355500 -0.000072349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367283 RMS 0.001102688 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 = 0.000020278 at pt 121 Maximum DWI gradient std dev = 1.316917155 at pt 207 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26386 NET REACTION COORDINATE UP TO THIS POINT = 9.88662 # 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 0.278938 -0.926361 1.572998 2 6 0 -0.789516 -0.542258 0.858375 3 6 0 -1.216802 0.878298 0.750376 4 6 0 -0.528126 1.885803 1.303292 5 1 0 -1.252862 -2.576430 0.196874 6 1 0 0.597233 -1.954005 1.670237 7 6 0 -1.592792 -1.542689 0.132310 8 6 0 -2.443802 1.156132 -0.015504 9 1 0 0.384002 1.757014 1.868520 10 6 0 -3.137063 0.179757 -0.639391 11 6 0 -2.694971 -1.207403 -0.567554 12 1 0 -2.761687 2.198752 -0.061086 13 1 0 -4.042854 0.386753 -1.206634 14 1 0 -3.290478 -1.949323 -1.097251 15 16 0 2.227406 -0.120678 -0.820301 16 8 0 1.912282 1.251923 -0.844455 17 8 0 3.208514 -0.932849 -0.221048 18 1 0 0.889729 -0.247580 2.151272 19 1 0 -0.832341 2.923191 1.228372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341571 0.000000 3 C 2.484097 1.487352 0.000000 4 C 2.938087 2.482288 1.339797 0.000000 5 H 2.638722 2.188636 3.498972 4.654130 0.000000 6 H 1.080194 2.138976 3.486948 4.018110 2.445621 7 C 2.441068 1.474207 2.526767 3.776144 1.090110 8 C 3.778019 2.526828 1.472853 2.437510 3.923705 9 H 2.701642 2.772036 2.141252 1.080762 4.924678 10 C 4.217490 2.876732 2.471197 3.673031 3.441819 11 C 3.674926 2.471123 2.876121 4.214641 2.130320 12 H 4.656389 3.499715 2.188319 2.635955 5.014525 13 H 5.303632 3.963778 3.472475 4.571673 4.305153 14 H 4.573556 3.472625 3.963496 5.301074 2.493973 15 S 3.189598 3.478147 3.915041 4.016040 4.379227 16 O 3.640990 3.663117 3.531890 3.312131 5.075312 17 O 3.435267 4.159562 4.879276 4.922488 4.772829 18 H 1.080838 2.139692 2.769040 2.698278 3.719397 19 H 4.021537 3.485408 2.134919 1.083667 5.611297 6 7 8 9 10 6 H 0.000000 7 C 2.707509 0.000000 8 C 4.665037 2.833673 0.000000 9 H 3.722424 4.220210 3.450664 0.000000 10 C 4.881832 2.438671 1.350242 4.601658 0.000000 11 C 4.050151 1.347971 2.440111 4.919583 1.457676 12 H 5.614732 3.924551 1.090956 3.716702 2.133468 13 H 5.940197 3.393866 2.137219 5.561586 1.088609 14 H 4.772139 2.135255 3.395717 6.002877 2.183153 15 S 3.495902 4.186108 4.908985 3.762130 5.375920 16 O 4.281472 4.587970 4.435291 3.154519 5.165992 17 O 3.382086 4.852763 6.029492 4.424875 6.455947 18 H 1.796897 3.452018 4.216368 2.086649 4.917873 19 H 5.101565 4.660872 2.695651 1.802567 4.040633 11 12 13 14 15 11 C 0.000000 12 H 3.444249 0.000000 13 H 2.183242 2.497401 0.000000 14 H 1.088878 4.308108 2.456682 0.000000 15 S 5.047242 5.554027 6.302611 5.819596 0.000000 16 O 5.229889 4.832819 6.028544 6.113967 1.408517 17 O 5.920015 6.743576 7.436066 6.636102 1.407586 18 H 4.600364 4.920560 6.000691 5.560842 3.261246 19 H 4.874069 2.431027 4.761321 5.932315 4.777473 16 17 18 19 16 O 0.000000 17 O 2.615737 0.000000 18 H 3.502642 3.387367 0.000000 19 H 3.823964 5.770474 3.724387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6034756 0.5743673 0.5240623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.2715327469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.003314 0.000352 0.002688 Rot= 1.000000 0.000262 0.000335 -0.000515 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128060885747E-01 A.U. after 14 cycles NFock= 13 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716928 -0.000609849 0.002768116 2 6 -0.002633808 -0.000026834 -0.002273955 3 6 -0.002348812 -0.003430168 -0.002251213 4 6 0.000900775 0.004873791 0.003026223 5 1 -0.000061722 0.000161076 0.000150836 6 1 0.000179021 -0.000033391 -0.000367892 7 6 -0.000712276 0.000360734 -0.000617076 8 6 -0.002427074 -0.003115981 -0.002317809 9 1 0.000233503 0.000105906 -0.000343872 10 6 0.001544230 0.002920393 0.002169993 11 6 0.001380635 0.000218090 0.000878129 12 1 0.000038473 -0.000443065 0.000026928 13 1 0.000279537 0.000195763 0.000007738 14 1 0.000047713 -0.000099309 0.000012953 15 16 -0.000286747 0.001222918 -0.000852123 16 8 0.000461317 -0.000245343 -0.000087968 17 8 0.000528294 -0.000919389 0.000409046 18 1 0.000267095 -0.000122162 -0.000153849 19 1 0.000892917 -0.001013180 -0.000184205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873791 RMS 0.001487249 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 = 0.000030541 at pt 384 Maximum DWI gradient std dev = 1.616858108 at pt 1536 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09539 NET REACTION COORDINATE UP TO THIS POINT = 9.98201 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000265 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 0.594360 -1.039622 1.109587 2 6 0 -0.632549 -0.604160 0.661484 3 6 0 -0.931595 0.813333 0.528690 4 6 0 0.011866 1.761048 0.854079 5 1 0 -1.385116 -2.612404 0.256197 6 1 0 0.849060 -2.091832 1.129907 7 6 0 -1.612712 -1.553183 0.144260 8 6 0 -2.174885 1.198245 -0.124790 9 1 0 0.818190 1.591235 1.559598 10 6 0 -3.057635 0.272553 -0.573953 11 6 0 -2.766916 -1.136940 -0.432202 12 1 0 -2.372112 2.265741 -0.229228 13 1 0 -3.994610 0.555950 -1.047911 14 1 0 -3.505663 -1.847120 -0.804318 15 16 0 1.930373 -0.169396 -0.579517 16 8 0 1.399425 1.190487 -0.522497 17 8 0 3.206722 -0.647183 -0.148715 18 1 0 1.197510 -0.471313 1.810831 19 1 0 -0.093024 2.798815 0.558099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376855 0.000000 3 C 2.469701 1.454768 0.000000 4 C 2.871992 2.458978 1.376284 0.000000 5 H 2.668378 2.182581 3.466354 4.629914 0.000000 6 H 1.082789 2.151222 3.460084 3.952425 2.454772 7 C 2.463081 1.459070 2.492410 3.758620 1.089164 8 C 3.768349 2.499138 1.456353 2.461058 3.910235 9 H 2.678436 2.780470 2.174776 1.084782 4.921788 10 C 4.230033 2.859365 2.455262 3.698205 3.436488 11 C 3.699291 2.456730 2.845221 4.215979 2.135476 12 H 4.638729 3.472143 2.181518 2.666762 5.000610 13 H 5.315947 3.946054 3.454559 4.595832 4.306812 14 H 4.596224 3.456633 3.934558 5.304919 2.491400 15 S 2.322778 2.880568 3.222536 3.076114 4.202282 16 O 2.878405 2.958291 2.584743 2.036130 4.777239 17 O 2.926050 3.924064 4.440457 4.124595 5.011090 18 H 1.085591 2.165124 2.797729 2.702696 3.697446 19 H 3.938304 3.447030 2.155506 1.084236 5.571529 6 7 8 9 10 6 H 0.000000 7 C 2.705913 0.000000 8 C 4.641456 2.821132 0.000000 9 H 3.708177 4.218985 3.456892 0.000000 10 C 4.873984 2.436585 1.355692 4.616599 0.000000 11 C 4.053058 1.355637 2.428599 4.925768 1.446127 12 H 5.586738 3.911568 1.090575 3.719259 2.135784 13 H 5.934204 3.397522 2.139181 5.570814 1.087600 14 H 4.771239 2.137630 3.392193 6.008835 2.178718 15 S 2.790542 3.871973 4.350904 2.985395 5.007552 16 O 3.715771 4.128591 3.596377 2.198534 4.550894 17 O 3.046384 4.912598 5.689277 3.692416 6.345779 18 H 1.791970 3.441693 4.231678 2.112134 4.934246 19 H 5.013274 4.628240 2.713357 1.814266 4.056163 11 12 13 14 15 11 C 0.000000 12 H 3.431517 0.000000 13 H 2.179956 2.495221 0.000000 14 H 1.090217 4.304799 2.464376 0.000000 15 S 4.798163 4.956206 5.987566 5.693486 0.000000 16 O 4.773203 3.932769 5.456585 5.776363 1.460971 17 O 6.000381 6.294045 7.356308 6.850240 1.429314 18 H 4.603360 4.939181 6.015462 5.554429 2.518333 19 H 4.860099 2.469472 4.778293 5.923428 3.768100 16 17 18 19 16 O 0.000000 17 O 2.604432 0.000000 18 H 2.871719 2.812061 0.000000 19 H 2.445775 4.823154 3.732098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253662 0.6934308 0.5933120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6658894506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.048011 -0.009818 -0.041661 Rot= 0.999962 0.002095 -0.005086 0.006810 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392569754695E-02 A.U. after 18 cycles NFock= 17 Conv=0.79D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710900 0.000526549 -0.001647990 2 6 -0.000462395 0.000358643 -0.000529458 3 6 -0.000244628 -0.000765977 -0.000499424 4 6 0.002617472 -0.000562937 -0.001922750 5 1 0.000004719 0.000008432 0.000010984 6 1 0.000054784 0.000024641 -0.000089268 7 6 0.000316789 0.000146130 0.000270869 8 6 0.000521167 0.000022143 0.000232953 9 1 -0.000182458 0.000059842 0.000045657 10 6 -0.000043098 -0.000284549 0.000075992 11 6 -0.000196028 0.000297945 0.000007404 12 1 0.000026014 -0.000004419 0.000006449 13 1 0.000006383 0.000011538 0.000015709 14 1 0.000003876 0.000003243 0.000008966 15 16 -0.001716912 -0.001081047 0.001887200 16 8 -0.002302846 0.001062224 0.002069614 17 8 -0.000147590 0.000365575 0.000187817 18 1 -0.000115559 -0.000112487 0.000041688 19 1 0.000149410 -0.000075491 -0.000172410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617472 RMS 0.000813939 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 = 0.000003944 at pt 54 Maximum DWI gradient std dev = 0.167060900 at pt 4 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # 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 0.605161 -1.035130 1.095828 2 6 0 -0.633391 -0.602567 0.658420 3 6 0 -0.931007 0.809746 0.525557 4 6 0 0.029029 1.755320 0.838357 5 1 0 -1.384664 -2.611343 0.257460 6 1 0 0.855772 -2.088495 1.117903 7 6 0 -1.611662 -1.552094 0.145616 8 6 0 -2.172212 1.197762 -0.123691 9 1 0 0.815466 1.590040 1.568584 10 6 0 -3.057453 0.271703 -0.573100 11 6 0 -2.767428 -1.135587 -0.431738 12 1 0 -2.369701 2.265143 -0.228006 13 1 0 -3.994223 0.557226 -1.046012 14 1 0 -3.505255 -1.847044 -0.803398 15 16 0 1.924792 -0.171485 -0.573859 16 8 0 1.386715 1.194523 -0.510117 17 8 0 3.205936 -0.645045 -0.147614 18 1 0 1.193806 -0.474822 1.816492 19 1 0 -0.073830 2.791603 0.534725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382913 0.000000 3 C 2.467506 1.449433 0.000000 4 C 2.860914 2.455771 1.383338 0.000000 5 H 2.673334 2.181825 3.461434 4.626415 0.000000 6 H 1.082992 2.153303 3.455902 3.941645 2.456275 7 C 2.466670 1.456566 2.487153 3.756427 1.089057 8 C 3.766541 2.494164 1.453503 2.466145 3.908297 9 H 2.675676 2.781207 2.178746 1.085832 4.920492 10 C 4.231769 2.856057 2.453224 3.704012 3.435113 11 C 3.703769 2.454927 2.841333 4.217897 2.136559 12 H 4.636177 3.467605 2.180797 2.674127 4.998608 13 H 5.317651 3.942766 3.452085 4.601395 4.306816 14 H 4.600194 3.454452 3.930828 5.306935 2.491280 15 S 2.296773 2.872046 3.213583 3.049730 4.194818 16 O 2.856788 2.945478 2.567589 1.994038 4.770150 17 O 2.909012 3.923255 4.436651 4.102027 5.010392 18 H 1.086188 2.167048 2.798474 2.699442 3.693753 19 H 3.926799 3.442209 2.159304 1.084737 5.566595 6 7 8 9 10 6 H 0.000000 7 C 2.705790 0.000000 8 C 4.637858 2.819299 0.000000 9 H 3.706260 4.217677 3.455995 0.000000 10 C 4.872715 2.435795 1.357647 4.617827 0.000000 11 C 4.054257 1.357428 2.427692 4.926201 1.443801 12 H 5.582948 3.909668 1.090498 3.718708 2.136795 13 H 5.933365 3.397912 2.140254 5.570990 1.087524 14 H 4.771609 2.138531 3.392617 6.009033 2.177763 15 S 2.771244 3.863966 4.343148 2.987246 5.001917 16 O 3.702778 4.118757 3.579847 2.191747 4.539404 17 O 3.034527 4.911006 5.685155 3.695306 6.344407 18 H 1.790596 3.438458 4.229885 2.113825 4.933624 19 H 5.001961 4.624287 2.716072 1.817544 4.059455 11 12 13 14 15 11 C 0.000000 12 H 3.429964 0.000000 13 H 2.178985 2.495032 0.000000 14 H 1.090272 4.304723 2.465455 0.000000 15 S 4.792350 4.949690 5.982365 5.687319 0.000000 16 O 4.763661 3.916181 5.444982 5.767887 1.469547 17 O 6.000203 6.289943 7.354921 6.849448 1.430830 18 H 4.602447 4.938214 6.014541 5.552296 2.517962 19 H 4.859253 2.475872 4.781282 5.923031 3.742103 16 17 18 19 16 O 0.000000 17 O 2.612467 0.000000 18 H 2.870023 2.816976 0.000000 19 H 2.403237 4.799270 3.730866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0388651 0.6958847 0.5946121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9955147160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000267 -0.000083 -0.000184 Rot= 1.000000 0.000037 -0.000013 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464279364195E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004173112 0.001372328 -0.003906882 2 6 -0.001152123 0.000788290 -0.001286763 3 6 -0.000653417 -0.001805047 -0.001216018 4 6 0.006504448 -0.001416222 -0.004733901 5 1 0.000011382 0.000020942 0.000019789 6 1 0.000104752 0.000052133 -0.000191089 7 6 0.000659578 0.000383678 0.000652041 8 6 0.001136947 -0.000008885 0.000584051 9 1 -0.000461725 0.000141390 0.000114332 10 6 -0.000063894 -0.000662507 0.000197175 11 6 -0.000414207 0.000691843 0.000016016 12 1 0.000055757 -0.000014375 0.000017488 13 1 0.000012798 0.000027384 0.000034314 14 1 0.000016873 0.000005979 0.000013189 15 16 -0.004023112 -0.002711123 0.004400555 16 8 -0.005700995 0.002774194 0.005120916 17 8 -0.000255475 0.000781775 0.000458554 18 1 -0.000297822 -0.000279737 0.000103189 19 1 0.000347121 -0.000142039 -0.000396957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006504448 RMS 0.001985982 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 = 0.000013485 at pt 70 Maximum DWI gradient std dev = 0.103898968 at pt 55 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 0.616226 -1.030514 1.082802 2 6 0 -0.635102 -0.600710 0.655217 3 6 0 -0.931273 0.805670 0.522418 4 6 0 0.047033 1.749722 0.822672 5 1 0 -1.384125 -2.610213 0.258481 6 1 0 0.861022 -2.085440 1.107838 7 6 0 -1.610494 -1.550901 0.147177 8 6 0 -2.169563 1.197293 -0.122250 9 1 0 0.810171 1.590492 1.579906 10 6 0 -3.057427 0.270438 -0.572369 11 6 0 -2.768167 -1.134028 -0.431473 12 1 0 -2.367448 2.264461 -0.226911 13 1 0 -3.993741 0.558464 -1.044514 14 1 0 -3.504643 -1.847089 -0.802883 15 16 0 1.919817 -0.174042 -0.568743 16 8 0 1.373702 1.199969 -0.497948 17 8 0 3.205573 -0.643370 -0.146487 18 1 0 1.188012 -0.479816 1.824751 19 1 0 -0.056590 2.784909 0.513637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390462 0.000000 3 C 2.465838 1.443349 0.000000 4 C 2.849801 2.453136 1.392289 0.000000 5 H 2.678872 2.180949 3.455863 4.623370 0.000000 6 H 1.083245 2.155848 3.451601 3.930949 2.457129 7 C 2.470724 1.453395 2.481043 3.754704 1.088932 8 C 3.765090 2.488341 1.449941 2.472115 3.906274 9 H 2.674772 2.783025 2.183312 1.086801 4.920063 10 C 4.234123 2.851933 2.450625 3.711076 3.433424 11 C 3.709159 2.452609 2.836638 4.220692 2.137927 12 H 4.634061 3.462423 2.179946 2.682592 4.996496 13 H 5.319974 3.938683 3.448927 4.607964 4.306786 14 H 4.604798 3.451635 3.926295 5.309791 2.491074 15 S 2.271672 2.864915 3.206116 3.023943 4.187513 16 O 2.836829 2.933859 2.551377 1.950978 4.763957 17 O 2.892360 3.923689 4.434032 4.079526 5.009770 18 H 1.086599 2.169372 2.799985 2.697561 3.688859 19 H 3.915876 3.437606 2.163917 1.085289 5.561906 6 7 8 9 10 6 H 0.000000 7 C 2.704994 0.000000 8 C 4.633994 2.817397 0.000000 9 H 3.706469 4.216715 3.454093 0.000000 10 C 4.871088 2.434880 1.360136 4.618782 0.000000 11 C 4.055328 1.359716 2.426727 4.926780 1.440850 12 H 5.579087 3.907673 1.090394 3.716999 2.138115 13 H 5.932248 3.398443 2.141565 5.570479 1.087457 14 H 4.771447 2.139660 3.393224 6.009349 2.176480 15 S 2.754163 3.856343 4.336237 2.993592 4.997053 16 O 3.692601 4.109611 3.563128 2.188048 4.528186 17 O 3.024866 4.909618 5.681612 3.702502 6.343626 18 H 1.788551 3.434111 4.228099 2.118700 4.932831 19 H 4.991531 4.620407 2.718369 1.820669 4.062880 11 12 13 14 15 11 C 0.000000 12 H 3.428140 0.000000 13 H 2.177700 2.494740 0.000000 14 H 1.090321 4.304626 2.466635 0.000000 15 S 4.787235 4.944066 5.977716 5.681433 0.000000 16 O 4.754686 3.899078 5.433204 5.759844 1.480257 17 O 6.000628 6.286534 7.353977 6.848854 1.432388 18 H 4.601076 4.937780 6.013425 5.549317 2.521478 19 H 4.858390 2.481802 4.783937 5.922643 3.719291 16 17 18 19 16 O 0.000000 17 O 2.622437 0.000000 18 H 2.872471 2.825435 0.000000 19 H 2.362429 4.778134 3.731821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513565 0.6981065 0.5957531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2874986414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000212 -0.000084 -0.000120 Rot= 1.000000 0.000031 -0.000001 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610357461846E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007244164 0.002613502 -0.007000908 2 6 -0.001871079 0.001192003 -0.002204922 3 6 -0.001013711 -0.002914386 -0.002112066 4 6 0.011640954 -0.002846010 -0.008760875 5 1 0.000022762 0.000038489 0.000028897 6 1 0.000172335 0.000105091 -0.000327590 7 6 0.001061368 0.000719164 0.001143670 8 6 0.001860216 -0.000082781 0.001084498 9 1 -0.000720942 0.000210060 0.000227383 10 6 -0.000121927 -0.001144521 0.000349056 11 6 -0.000718657 0.001168004 0.000010178 12 1 0.000088475 -0.000026754 0.000033286 13 1 0.000020595 0.000047591 0.000042550 14 1 0.000034952 0.000004040 0.000010334 15 16 -0.007108196 -0.004915587 0.007692453 16 8 -0.010422515 0.005269587 0.009394488 17 8 -0.000267232 0.001201138 0.000851746 18 1 -0.000492083 -0.000431837 0.000225885 19 1 0.000590522 -0.000206794 -0.000688065 ------------------------------------------------------------------- Cartesian Forces: Max 0.011640954 RMS 0.003569502 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 = 0.000016628 at pt 69 Maximum DWI gradient std dev = 0.067184964 at pt 37 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80759 # 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 0.627491 -1.025933 1.070446 2 6 0 -0.637400 -0.598855 0.651835 3 6 0 -0.932138 0.801363 0.519158 4 6 0 0.065561 1.744362 0.807119 5 1 0 -1.383562 -2.609132 0.259231 6 1 0 0.865326 -2.082663 1.099446 7 6 0 -1.609188 -1.549691 0.148883 8 6 0 -2.166914 1.196911 -0.120562 9 1 0 0.803439 1.592207 1.591540 10 6 0 -3.057517 0.268859 -0.571724 11 6 0 -2.769102 -1.132315 -0.431343 12 1 0 -2.365388 2.263775 -0.225983 13 1 0 -3.993148 0.559642 -1.043443 14 1 0 -3.503897 -1.847211 -0.802668 15 16 0 1.915234 -0.176969 -0.563953 16 8 0 1.360504 1.206466 -0.485922 17 8 0 3.205451 -0.641999 -0.145360 18 1 0 1.180974 -0.485602 1.834036 19 1 0 -0.041710 2.779122 0.495551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399135 0.000000 3 C 2.464826 1.437040 0.000000 4 C 2.838950 2.451313 1.402702 0.000000 5 H 2.684944 2.179933 3.450047 4.620936 0.000000 6 H 1.083553 2.158756 3.447495 3.920613 2.457769 7 C 2.475143 1.449628 2.474460 3.753511 1.088807 8 C 3.764071 2.482093 1.445812 2.478758 3.904337 9 H 2.675286 2.785645 2.188073 1.087626 4.920292 10 C 4.237038 2.847277 2.447615 3.719131 3.431537 11 C 3.715311 2.449899 2.831431 4.224261 2.139534 12 H 4.632518 3.457044 2.179011 2.691951 4.994461 13 H 5.322864 3.934098 3.445277 4.615330 4.306742 14 H 4.609926 3.448300 3.921238 5.313364 2.490778 15 S 2.247284 2.858683 3.199655 2.998774 4.180324 16 O 2.818367 2.923234 2.535843 1.907398 4.758564 17 O 2.876016 3.924906 4.432214 4.057197 5.009226 18 H 1.086908 2.171845 2.801861 2.696562 3.683236 19 H 3.905992 3.433658 2.169090 1.085961 5.557850 6 7 8 9 10 6 H 0.000000 7 C 2.703858 0.000000 8 C 4.630174 2.815578 0.000000 9 H 3.708188 4.215869 3.451166 0.000000 10 C 4.869411 2.433938 1.363086 4.619301 0.000000 11 C 4.056544 1.362449 2.425801 4.927284 1.437421 12 H 5.575464 3.905750 1.090277 3.714277 2.139689 13 H 5.931149 3.399146 2.143118 5.569253 1.087419 14 H 4.771120 2.141002 3.394035 6.009573 2.174935 15 S 2.738772 3.848902 4.329905 3.002037 4.992702 16 O 3.684693 4.101030 3.546302 2.185170 4.517231 17 O 3.016826 4.908282 5.678425 3.711895 6.343202 18 H 1.786018 3.428852 4.226068 2.125707 4.931703 19 H 4.982405 4.616903 2.720199 1.823249 4.066398 11 12 13 14 15 11 C 0.000000 12 H 3.426162 0.000000 13 H 2.176160 2.494377 0.000000 14 H 1.090358 4.304529 2.467849 0.000000 15 S 4.782602 4.939147 5.973398 5.675709 0.000000 16 O 4.746211 3.881718 5.421328 5.752188 1.492550 17 O 6.001457 6.283651 7.353253 6.848353 1.433922 18 H 4.599269 4.937553 6.011985 5.545646 2.526805 19 H 4.857690 2.487101 4.786279 5.922421 3.700088 16 17 18 19 16 O 0.000000 17 O 2.633749 0.000000 18 H 2.877069 2.835662 0.000000 19 H 2.324380 4.760136 3.734290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0629343 0.7001665 0.5967644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5514860731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000147 -0.000073 -0.000064 Rot= 1.000000 0.000023 0.000008 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852048956938E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010823991 0.004144869 -0.010645474 2 6 -0.002707680 0.001521341 -0.003330978 3 6 -0.001457367 -0.004087812 -0.003210982 4 6 0.017870547 -0.004655943 -0.013791555 5 1 0.000037195 0.000060170 0.000034667 6 1 0.000248381 0.000162842 -0.000486935 7 6 0.001534262 0.001122018 0.001760542 8 6 0.002668239 -0.000167652 0.001760440 9 1 -0.000979087 0.000300794 0.000459970 10 6 -0.000213706 -0.001786791 0.000522389 11 6 -0.001130864 0.001754747 -0.000019886 12 1 0.000129681 -0.000043542 0.000050353 13 1 0.000034658 0.000074671 0.000044041 14 1 0.000061360 -0.000001092 0.000002153 15 16 -0.010628455 -0.007926305 0.011442031 16 8 -0.016291424 0.008830358 0.014603229 17 8 -0.000141526 0.001584279 0.001361500 18 1 -0.000713536 -0.000594650 0.000451405 19 1 0.000855332 -0.000292300 -0.001006912 ------------------------------------------------------------------- Cartesian Forces: Max 0.017870547 RMS 0.005502596 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 = 0.000014772 at pt 68 Maximum DWI gradient std dev = 0.042947194 at pt 28 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07684 # 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 0.638806 -1.021424 1.058657 2 6 0 -0.640029 -0.597209 0.648312 3 6 0 -0.933386 0.797091 0.515762 4 6 0 0.084428 1.739153 0.791657 5 1 0 -1.383037 -2.608151 0.259743 6 1 0 0.869030 -2.080133 1.092199 7 6 0 -1.607772 -1.548496 0.150695 8 6 0 -2.164275 1.196626 -0.118690 9 1 0 0.795756 1.594851 1.602774 10 6 0 -3.057693 0.267052 -0.571129 11 6 0 -2.770199 -1.130507 -0.431305 12 1 0 -2.363514 2.263115 -0.225213 13 1 0 -3.992476 0.560766 -1.042727 14 1 0 -3.503062 -1.847386 -0.802665 15 16 0 1.910906 -0.180178 -0.559379 16 8 0 1.347187 1.213771 -0.473967 17 8 0 3.205482 -0.640813 -0.144222 18 1 0 1.173272 -0.491761 1.843450 19 1 0 -0.028907 2.774178 0.480201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408460 0.000000 3 C 2.464450 1.430979 0.000000 4 C 2.828322 2.450300 1.414052 0.000000 5 H 2.691434 2.178746 3.444329 4.619030 0.000000 6 H 1.083971 2.161795 3.443747 3.910609 2.458372 7 C 2.479781 1.445371 2.467761 3.752733 1.088700 8 C 3.763397 2.475776 1.441266 2.485908 3.902547 9 H 2.676862 2.788835 2.192703 1.088449 4.920985 10 C 4.240339 2.842373 2.444372 3.727894 3.429521 11 C 3.721989 2.446958 2.826032 4.228414 2.141307 12 H 4.631462 3.451797 2.177967 2.702033 4.992569 13 H 5.326154 3.929303 3.441333 4.623279 4.306696 14 H 4.615388 3.444595 3.915960 5.317444 2.490377 15 S 2.223505 2.853016 3.193897 2.974079 4.173257 16 O 2.801220 2.913449 2.520753 1.863435 4.753897 17 O 2.860001 3.926571 4.430956 4.034982 5.008803 18 H 1.087243 2.174289 2.803908 2.696076 3.677220 19 H 3.897056 3.430449 2.174447 1.086797 5.554434 6 7 8 9 10 6 H 0.000000 7 C 2.702521 0.000000 8 C 4.626483 2.813887 0.000000 9 H 3.711005 4.214986 3.447290 0.000000 10 C 4.867761 2.433005 1.366384 4.619305 0.000000 11 C 4.057936 1.365531 2.424958 4.927585 1.433658 12 H 5.572137 3.903950 1.090156 3.710674 2.141450 13 H 5.930135 3.400008 2.144873 5.567331 1.087424 14 H 4.770731 2.142511 3.395023 6.009573 2.173203 15 S 2.724526 3.841562 4.323991 3.011510 4.988700 16 O 3.678493 4.092933 3.529431 2.182236 4.506516 17 O 3.009881 4.906962 5.675485 3.722495 6.343014 18 H 1.783218 3.422910 4.223727 2.134102 4.930218 19 H 4.974451 4.613773 2.721606 1.825117 4.069953 11 12 13 14 15 11 C 0.000000 12 H 3.424111 0.000000 13 H 2.174444 2.493960 0.000000 14 H 1.090372 4.304444 2.469079 0.000000 15 S 4.778313 4.934776 5.969300 5.670081 0.000000 16 O 4.738177 3.864234 5.409427 5.744879 1.506043 17 O 6.002581 6.281168 7.352666 6.847914 1.435433 18 H 4.597115 4.937364 6.010223 5.541456 2.532741 19 H 4.857169 2.491824 4.788359 5.922360 3.683995 16 17 18 19 16 O 0.000000 17 O 2.646030 0.000000 18 H 2.882622 2.846565 0.000000 19 H 2.288874 4.744823 3.737652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0737501 0.7021112 0.5976715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7959602245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000087 -0.000059 -0.000022 Rot= 1.000000 0.000014 0.000015 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120249458267E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014456553 0.005748455 -0.014369330 2 6 -0.003468500 0.001604992 -0.004562642 3 6 -0.001861701 -0.005045992 -0.004441705 4 6 0.024480360 -0.006652993 -0.019227128 5 1 0.000050058 0.000082641 0.000036179 6 1 0.000340060 0.000225813 -0.000669794 7 6 0.002010855 0.001506217 0.002430861 8 6 0.003447758 -0.000220338 0.002530338 9 1 -0.001248825 0.000420818 0.000709974 10 6 -0.000324346 -0.002502643 0.000716020 11 6 -0.001605758 0.002369037 -0.000051669 12 1 0.000176538 -0.000062483 0.000066674 13 1 0.000057223 0.000107701 0.000041209 14 1 0.000093776 -0.000009941 -0.000009342 15 16 -0.014240163 -0.011485170 0.015280089 16 8 -0.022609561 0.013130569 0.020181556 17 8 0.000068381 0.001949440 0.001930750 18 1 -0.000942657 -0.000762635 0.000713837 19 1 0.001119947 -0.000403487 -0.001305877 ------------------------------------------------------------------- Cartesian Forces: Max 0.024480360 RMS 0.007569677 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 = 0.000007821 at pt 62 Maximum DWI gradient std dev = 0.027126109 at pt 28 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34612 # 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 0.650010 -1.016974 1.047278 2 6 0 -0.642685 -0.595933 0.644694 3 6 0 -0.934752 0.793120 0.512236 4 6 0 0.103467 1.733929 0.776189 5 1 0 -1.382590 -2.607287 0.260088 6 1 0 0.872531 -2.077747 1.085421 7 6 0 -1.606308 -1.547344 0.152572 8 6 0 -2.161690 1.196429 -0.116691 9 1 0 0.787499 1.598132 1.613010 10 6 0 -3.057925 0.265121 -0.570545 11 6 0 -2.771410 -1.128675 -0.431310 12 1 0 -2.361784 2.262497 -0.224548 13 1 0 -3.991750 0.561870 -1.042259 14 1 0 -3.502173 -1.847605 -0.802789 15 16 0 1.906706 -0.183603 -0.554922 16 8 0 1.333792 1.221703 -0.461997 17 8 0 3.205605 -0.639714 -0.143060 18 1 0 1.165363 -0.498009 1.852387 19 1 0 -0.017572 2.769787 0.466897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417890 0.000000 3 C 2.464585 1.425593 0.000000 4 C 2.817741 2.449957 1.425725 0.000000 5 H 2.698190 2.177367 3.439027 4.617454 0.000000 6 H 1.084532 2.164693 3.440449 3.900764 2.459097 7 C 2.484504 1.440811 2.461324 3.752197 1.088618 8 C 3.762929 2.469746 1.436518 2.493407 3.900925 9 H 2.679129 2.792308 2.196792 1.089317 4.921913 10 C 4.243808 2.837535 2.441120 3.737043 3.427452 11 C 3.728916 2.443986 2.820796 4.232904 2.143163 12 H 4.630700 3.446956 2.176773 2.712623 4.990841 13 H 5.329621 3.924609 3.437321 4.631553 4.306667 14 H 4.620966 3.440721 3.910802 5.321766 2.489871 15 S 2.200190 2.847541 3.188526 2.949654 4.166288 16 O 2.785165 2.904312 2.505814 1.819116 4.749874 17 O 2.844344 3.928334 4.430009 4.012788 5.008533 18 H 1.087710 2.176499 2.805976 2.695807 3.671040 19 H 3.888710 3.427892 2.179561 1.087802 5.551483 6 7 8 9 10 6 H 0.000000 7 C 2.701143 0.000000 8 C 4.622965 2.812338 0.000000 9 H 3.714521 4.213930 3.442521 0.000000 10 C 4.866184 2.432103 1.369875 4.618671 0.000000 11 C 4.059497 1.368819 2.424222 4.927530 1.429736 12 H 5.569070 3.902289 1.090033 3.706209 2.143324 13 H 5.929236 3.400991 2.146733 5.564667 1.087475 14 H 4.770361 2.144103 3.396140 6.009199 2.171383 15 S 2.710725 3.834267 4.318377 3.021114 4.984894 16 O 3.673369 4.085279 3.512587 2.178484 4.496000 17 O 3.003388 4.905680 5.672740 3.733493 6.342972 18 H 1.780326 3.416523 4.221098 2.143336 4.928401 19 H 4.967237 4.610911 2.722732 1.826059 4.073498 11 12 13 14 15 11 C 0.000000 12 H 3.422074 0.000000 13 H 2.172655 2.493507 0.000000 14 H 1.090354 4.304392 2.470344 0.000000 15 S 4.774224 4.930777 5.965318 5.664478 0.000000 16 O 4.730529 3.846676 5.397544 5.737887 1.520444 17 O 6.003906 6.278957 7.352162 6.847520 1.436944 18 H 4.594692 4.937086 6.008172 5.536900 2.538421 19 H 4.856789 2.496150 4.790255 5.922402 3.670078 16 17 18 19 16 O 0.000000 17 O 2.659000 0.000000 18 H 2.888279 2.857355 0.000000 19 H 2.255126 4.731344 3.741311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0840093 0.7039871 0.5985021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0303553367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000046 -0.000047 -0.000005 Rot= 1.000000 0.000008 0.000018 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166016711360E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017553309 0.007180662 -0.017685122 2 6 -0.003873566 0.001343441 -0.005732551 3 6 -0.002010755 -0.005514305 -0.005665192 4 6 0.030431229 -0.008629024 -0.024330187 5 1 0.000054397 0.000099454 0.000035020 6 1 0.000452116 0.000288893 -0.000871740 7 6 0.002393622 0.001780242 0.003037615 8 6 0.004065615 -0.000218950 0.003258574 9 1 -0.001480022 0.000547647 0.000898644 10 6 -0.000426171 -0.003124213 0.000932632 11 6 -0.002052250 0.002875076 -0.000046405 12 1 0.000219424 -0.000078274 0.000081758 13 1 0.000085738 0.000142098 0.000037654 14 1 0.000125223 -0.000022066 -0.000020459 15 16 -0.017638165 -0.015030707 0.018843369 16 8 -0.028372386 0.017439976 0.025371086 17 8 0.000259941 0.002342011 0.002478481 18 1 -0.001134680 -0.000909148 0.000919797 19 1 0.001347381 -0.000512811 -0.001542974 ------------------------------------------------------------------- Cartesian Forces: Max 0.030431229 RMS 0.009475980 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 = 0.000004673 at pt 31 Maximum DWI gradient std dev = 0.018102590 at pt 38 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.61543 # 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 0.660991 -1.012555 1.036129 2 6 0 -0.645101 -0.595104 0.641006 3 6 0 -0.935981 0.789630 0.508578 4 6 0 0.122524 1.728549 0.760621 5 1 0 -1.382247 -2.606543 0.260340 6 1 0 0.876165 -2.075406 1.078561 7 6 0 -1.604856 -1.546264 0.154474 8 6 0 -2.159195 1.196304 -0.114617 9 1 0 0.778957 1.601826 1.621950 10 6 0 -3.058183 0.263168 -0.569933 11 6 0 -2.772683 -1.126881 -0.431310 12 1 0 -2.360148 2.261933 -0.223927 13 1 0 -3.990982 0.562987 -1.041932 14 1 0 -3.501255 -1.847863 -0.802970 15 16 0 1.902513 -0.187199 -0.550479 16 8 0 1.320371 1.230103 -0.449951 17 8 0 3.205764 -0.638612 -0.141868 18 1 0 1.157581 -0.504179 1.860465 19 1 0 -0.007164 2.765680 0.454972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426977 0.000000 3 C 2.465055 1.421139 0.000000 4 C 2.807044 2.450085 1.437194 0.000000 5 H 2.705082 2.175817 3.434351 4.616020 0.000000 6 H 1.085244 2.167256 3.437614 3.890904 2.460085 7 C 2.489222 1.436158 2.455440 3.751754 1.088556 8 C 3.762542 2.464263 1.431785 2.501113 3.899473 9 H 2.681807 2.795835 2.200062 1.090344 4.922921 10 C 4.247253 2.833015 2.438051 3.746280 3.425399 11 C 3.735849 2.441159 2.816004 4.237500 2.145015 12 H 4.630042 3.442696 2.175429 2.723508 4.989275 13 H 5.333059 3.920252 3.433436 4.639899 4.306661 14 H 4.626480 3.436872 3.906042 5.326097 2.489261 15 S 2.177135 2.841894 3.183213 2.925309 4.159364 16 O 2.769970 2.895626 2.490767 1.774478 4.746422 17 O 2.829026 3.929879 4.429109 3.990527 5.008431 18 H 1.088383 2.178304 2.807942 2.695565 3.664841 19 H 3.880623 3.425850 2.184113 1.088982 5.548831 6 7 8 9 10 6 H 0.000000 7 C 2.699888 0.000000 8 C 4.619651 2.810940 0.000000 9 H 3.718435 4.212662 3.436983 0.000000 10 C 4.864727 2.431249 1.373403 4.617359 0.000000 11 C 4.061220 1.372168 2.423604 4.927055 1.425821 12 H 5.566212 3.900772 1.089906 3.700944 2.145236 13 H 5.928468 3.402047 2.148592 5.561275 1.087560 14 H 4.770089 2.145691 3.397339 6.008395 2.169579 15 S 2.696756 3.826965 4.312949 3.030254 4.981137 16 O 3.668796 4.078052 3.495851 2.173495 4.485655 17 O 2.996808 4.904460 5.670137 3.744330 6.342987 18 H 1.777449 3.409898 4.218245 2.153021 4.926289 19 H 4.960368 4.608231 2.723713 1.826029 4.076974 11 12 13 14 15 11 C 0.000000 12 H 3.420126 0.000000 13 H 2.170891 2.493025 0.000000 14 H 1.090304 4.304398 2.471666 0.000000 15 S 4.770186 4.926983 5.961342 5.658823 0.000000 16 O 4.723222 3.829097 5.385719 5.731194 1.535494 17 O 6.005333 6.276884 7.351674 6.847150 1.438471 18 H 4.592054 4.936646 6.005868 5.532100 2.543237 19 H 4.856504 2.500240 4.792013 5.922489 3.657498 16 17 18 19 16 O 0.000000 17 O 2.672399 0.000000 18 H 2.893485 2.867484 0.000000 19 H 2.222438 4.718933 3.744865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0939210 0.7058391 0.5992839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2631310647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000024 -0.000038 -0.000010 Rot= 1.000000 0.000004 0.000018 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220841204699E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019713712 0.008270374 -0.020270464 2 6 -0.003757517 0.000789668 -0.006714079 3 6 -0.001758117 -0.005415426 -0.006752864 4 6 0.034864727 -0.010372297 -0.028422367 5 1 0.000046358 0.000105096 0.000034634 6 1 0.000580975 0.000346180 -0.001081452 7 6 0.002612295 0.001889603 0.003484618 8 6 0.004440714 -0.000168279 0.003830414 9 1 -0.001641810 0.000656704 0.000950299 10 6 -0.000493742 -0.003513438 0.001172521 11 6 -0.002388588 0.003172051 0.000026069 12 1 0.000250526 -0.000086207 0.000096575 13 1 0.000114487 0.000173252 0.000037184 14 1 0.000148929 -0.000035375 -0.000027054 15 16 -0.020617353 -0.018059070 0.021885058 16 8 -0.032711775 0.021055415 0.029501500 17 8 0.000343917 0.002798170 0.002940153 18 1 -0.001254171 -0.001013217 0.001002292 19 1 0.001506432 -0.000593202 -0.001693037 ------------------------------------------------------------------- Cartesian Forces: Max 0.034864727 RMS 0.010977496 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 = 0.000012089 at pt 36 Maximum DWI gradient std dev = 0.014098396 at pt 38 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.88474 # 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 0.671705 -1.008144 1.025047 2 6 0 -0.647095 -0.594727 0.637238 3 6 0 -0.936884 0.786691 0.504769 4 6 0 0.141465 1.722935 0.744917 5 1 0 -1.382031 -2.605921 0.260563 6 1 0 0.880193 -2.073031 1.071204 7 6 0 -1.603463 -1.545282 0.156370 8 6 0 -2.156810 1.196240 -0.112504 9 1 0 0.770292 1.605807 1.629422 10 6 0 -3.058445 0.261271 -0.569257 11 6 0 -2.773980 -1.125173 -0.431260 12 1 0 -2.358565 2.261429 -0.223290 13 1 0 -3.990170 0.564149 -1.041658 14 1 0 -3.500327 -1.848160 -0.803154 15 16 0 1.898226 -0.190946 -0.545962 16 8 0 1.307005 1.238853 -0.437813 17 8 0 3.205906 -0.637427 -0.140643 18 1 0 1.150088 -0.510238 1.867501 19 1 0 0.002678 2.761708 0.443933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435458 0.000000 3 C 2.465700 1.417689 0.000000 4 C 2.796143 2.450506 1.448123 0.000000 5 H 2.712039 2.174147 3.430394 4.614610 0.000000 6 H 1.086086 2.169405 3.435204 3.880920 2.461457 7 C 2.493893 1.431582 2.450266 3.751320 1.088505 8 C 3.762157 2.459454 1.427227 2.508913 3.898190 9 H 2.684721 2.799244 2.202327 1.091555 4.923913 10 C 4.250558 2.828953 2.435287 3.755388 3.423413 11 C 3.742628 2.438586 2.811814 4.242043 2.146801 12 H 4.629362 3.439080 2.173960 2.734512 4.987868 13 H 5.336333 3.916355 3.429799 4.648123 4.306682 14 H 4.631825 3.433185 3.901839 5.330281 2.488549 15 S 2.154121 2.835782 3.177681 2.900951 4.152430 16 O 2.755461 2.887258 2.475469 1.729644 4.743515 17 O 2.813973 3.930972 4.428022 3.968164 5.008503 18 H 1.089260 2.179576 2.809717 2.695288 3.658655 19 H 3.872605 3.424212 2.187960 1.090368 5.546393 6 7 8 9 10 6 H 0.000000 7 C 2.698887 0.000000 8 C 4.616566 2.809702 0.000000 9 H 3.722570 4.211170 3.430740 0.000000 10 C 4.863430 2.430461 1.376857 4.615322 0.000000 11 C 4.063104 1.375467 2.423110 4.926106 1.422038 12 H 5.563526 3.899406 1.089774 3.694879 2.147127 13 H 5.927845 3.403137 2.150367 5.557132 1.087662 14 H 4.769984 2.147212 3.398589 6.007121 2.167872 15 S 2.682138 3.819597 4.307608 3.038561 4.977311 16 O 3.664407 4.071276 3.479318 2.167067 4.475500 17 O 2.989728 4.903310 5.667614 3.754657 6.342986 18 H 1.774613 3.403134 4.215217 2.163001 4.923897 19 H 4.953605 4.605707 2.724646 1.825027 4.080344 11 12 13 14 15 11 C 0.000000 12 H 3.418318 0.000000 13 H 2.169220 2.492513 0.000000 14 H 1.090228 4.304485 2.473068 0.000000 15 S 4.766072 4.923264 5.957272 5.653042 0.000000 16 O 4.716259 3.811573 5.374004 5.724821 1.550988 17 O 6.006779 6.274834 7.351131 6.846778 1.440020 18 H 4.589199 4.936010 6.003313 5.527096 2.546854 19 H 4.856298 2.504183 4.793650 5.922597 3.645704 16 17 18 19 16 O 0.000000 17 O 2.685994 0.000000 18 H 2.898002 2.876666 0.000000 19 H 2.190396 4.707072 3.748163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1036469 0.7077018 0.6000390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5004664078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000017 -0.000032 -0.000030 Rot= 1.000000 0.000002 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282036596171E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020833218 0.008942503 -0.022026102 2 6 -0.003141112 0.000108802 -0.007466834 3 6 -0.001104059 -0.004887128 -0.007633454 4 6 0.037294077 -0.011662177 -0.031072135 5 1 0.000026211 0.000097085 0.000038500 6 1 0.000715062 0.000388281 -0.001280966 7 6 0.002649756 0.001828783 0.003728651 8 6 0.004567963 -0.000088361 0.004190808 9 1 -0.001701207 0.000726280 0.000866993 10 6 -0.000513329 -0.003617994 0.001432401 11 6 -0.002572853 0.003233844 0.000176852 12 1 0.000265429 -0.000083821 0.000112583 13 1 0.000137643 0.000197597 0.000042588 14 1 0.000160142 -0.000047411 -0.000026199 15 16 -0.023079785 -0.020303688 0.024295303 16 8 -0.035106366 0.023530860 0.032129832 17 8 0.000276549 0.003329152 0.003287240 18 1 -0.001281763 -0.001062996 0.000950481 19 1 0.001574423 -0.000629610 -0.001746543 ------------------------------------------------------------------- Cartesian Forces: Max 0.037294077 RMS 0.011941078 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 = 0.000017208 at pt 71 Maximum DWI gradient std dev = 0.011888550 at pt 38 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.15405 # 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 0.682189 -1.003721 1.013863 2 6 0 -0.648570 -0.594743 0.633344 3 6 0 -0.937337 0.784268 0.500771 4 6 0 0.160160 1.717094 0.729101 5 1 0 -1.381967 -2.605424 0.260817 6 1 0 0.884775 -2.070581 1.063111 7 6 0 -1.602151 -1.544413 0.158247 8 6 0 -2.154530 1.196226 -0.110369 9 1 0 0.761694 1.609955 1.635354 10 6 0 -3.058694 0.259482 -0.568483 11 6 0 -2.775271 -1.123575 -0.431123 12 1 0 -2.357020 2.260990 -0.222583 13 1 0 -3.989314 0.565371 -1.041361 14 1 0 -3.499413 -1.848490 -0.803294 15 16 0 1.893746 -0.194846 -0.541282 16 8 0 1.293806 1.247850 -0.425614 17 8 0 3.205984 -0.636090 -0.139372 18 1 0 1.143023 -0.516176 1.873365 19 1 0 0.012070 2.757840 0.433532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443252 0.000000 3 C 2.466381 1.415145 0.000000 4 C 2.785038 2.451082 1.458354 0.000000 5 H 2.719057 2.172437 3.427140 4.613199 0.000000 6 H 1.087040 2.171161 3.433145 3.870802 2.463301 7 C 2.498527 1.427203 2.445825 3.750872 1.088460 8 C 3.761734 2.455320 1.422940 2.516705 3.897072 9 H 2.687727 2.802421 2.203575 1.092985 4.924840 10 C 4.253670 2.825383 2.432871 3.764223 3.421526 11 C 3.749185 2.436311 2.808255 4.246442 2.148477 12 H 4.628599 3.436077 2.172429 2.745491 4.986621 13 H 5.339376 3.912937 3.426463 4.656085 4.306723 14 H 4.636970 3.429740 3.898235 5.334238 2.487742 15 S 2.130873 2.828963 3.171683 2.876579 4.145424 16 O 2.741485 2.879126 2.459898 1.684847 4.741167 17 O 2.799043 3.931461 4.426547 3.945728 5.008764 18 H 1.090327 2.180282 2.811240 2.694968 3.652512 19 H 3.864607 3.422891 2.191091 1.091991 5.544165 6 7 8 9 10 6 H 0.000000 7 C 2.698228 0.000000 8 C 4.613724 2.808626 0.000000 9 H 3.726788 4.209471 3.423899 0.000000 10 C 4.862328 2.429751 1.380170 4.612595 0.000000 11 C 4.065156 1.378649 2.422742 4.924696 1.418465 12 H 5.561002 3.898199 1.089641 3.688109 2.148960 13 H 5.927376 3.404232 2.152012 5.552300 1.087766 14 H 4.770104 2.148633 3.399875 6.005404 2.166314 15 S 2.666548 3.812082 4.302244 3.045750 4.973310 16 O 3.659999 4.064997 3.463100 2.159132 4.465595 17 O 2.981902 4.902223 5.665098 3.764163 6.342900 18 H 1.771829 3.396304 4.212051 2.173130 4.921249 19 H 4.946881 4.603355 2.725551 1.823170 4.083555 11 12 13 14 15 11 C 0.000000 12 H 3.416680 0.000000 13 H 2.167678 2.491968 0.000000 14 H 1.090135 4.304662 2.474551 0.000000 15 S 4.761764 4.919524 5.953016 5.647066 0.000000 16 O 4.709679 3.794233 5.362488 5.718821 1.566742 17 O 6.008176 6.272720 7.350470 6.846390 1.441595 18 H 4.586135 4.935175 6.000521 5.521936 2.548991 19 H 4.856160 2.507975 4.795134 5.922713 3.634463 16 17 18 19 16 O 0.000000 17 O 2.699554 0.000000 18 H 2.901694 2.884666 0.000000 19 H 2.158946 4.695537 3.751180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1133227 0.7096032 0.6007842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7466537565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000019 -0.000026 -0.000057 Rot= 1.000000 0.000000 0.000014 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346457922500E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021003662 0.009193424 -0.022984589 2 6 -0.002145899 -0.000559995 -0.008009561 3 6 -0.000157598 -0.004117172 -0.008288078 4 6 0.037552650 -0.012302478 -0.032016923 5 1 -0.000002370 0.000078195 0.000049211 6 1 0.000839730 0.000411198 -0.001453477 7 6 0.002532820 0.001624989 0.003773809 8 6 0.004487019 0.000000915 0.004335288 9 1 -0.001663242 0.000750781 0.000676041 10 6 -0.000483839 -0.003455569 0.001705735 11 6 -0.002603642 0.003085989 0.000400863 12 1 0.000265728 -0.000073876 0.000132077 13 1 0.000151851 0.000213854 0.000055385 14 1 0.000158470 -0.000055237 -0.000015916 15 16 -0.024975985 -0.021725143 0.026033548 16 8 -0.035330140 0.024684377 0.033002800 17 8 0.000050956 0.003926852 0.003521078 18 1 -0.001223535 -0.001063414 0.000788555 19 1 0.001543364 -0.000617690 -0.001705847 ------------------------------------------------------------------- Cartesian Forces: Max 0.037552650 RMS 0.012321058 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 = 0.000019253 at pt 47 Maximum DWI gradient std dev = 0.010305258 at pt 29 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.42337 # 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 0.692543 -0.999267 1.002385 2 6 0 -0.649468 -0.595089 0.629233 3 6 0 -0.937264 0.782287 0.496512 4 6 0 0.178460 1.711102 0.713263 5 1 0 -1.382080 -2.605062 0.261158 6 1 0 0.890026 -2.068042 1.054099 7 6 0 -1.600926 -1.543674 0.160101 8 6 0 -2.152334 1.196255 -0.108216 9 1 0 0.753325 1.614186 1.639704 10 6 0 -3.058918 0.257830 -0.567572 11 6 0 -2.776546 -1.122095 -0.430861 12 1 0 -2.355504 2.260619 -0.221744 13 1 0 -3.988417 0.566665 -1.040971 14 1 0 -3.498539 -1.848841 -0.803338 15 16 0 1.888967 -0.198939 -0.536339 16 8 0 1.280927 1.257029 -0.413426 17 8 0 3.205951 -0.634521 -0.138032 18 1 0 1.136499 -0.522007 1.877955 19 1 0 0.020967 2.754134 0.423696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450378 0.000000 3 C 2.467005 1.413368 0.000000 4 C 2.773801 2.451743 1.467828 0.000000 5 H 2.726180 2.170758 3.424528 4.611828 0.000000 6 H 1.088097 2.172589 3.431366 3.860625 2.465687 7 C 2.503162 1.423085 2.442072 3.750436 1.088417 8 C 3.761260 2.451806 1.418964 2.524381 3.896119 9 H 2.690726 2.805312 2.203868 1.094603 4.925687 10 C 4.256585 2.822280 2.430791 3.772686 3.419756 11 C 3.755511 2.434337 2.805290 4.250657 2.150028 12 H 4.627736 3.433627 2.170889 2.756299 4.985540 13 H 5.342174 3.909966 3.423430 4.663683 4.306783 14 H 4.641937 3.426567 3.895199 5.337940 2.486850 15 S 2.107042 2.821195 3.164991 2.852297 4.138258 16 O 2.727927 2.871219 2.444123 1.640440 4.739453 17 O 2.784028 3.931222 4.424503 3.923309 5.009233 18 H 1.091557 2.180442 2.812483 2.694646 3.646422 19 H 3.856672 3.421845 2.193557 1.093878 5.542197 6 7 8 9 10 6 H 0.000000 7 C 2.697970 0.000000 8 C 4.611135 2.807713 0.000000 9 H 3.731008 4.207588 3.416540 0.000000 10 C 4.861446 2.429128 1.383309 4.609226 0.000000 11 C 4.067392 1.381683 2.422496 4.922851 1.415138 12 H 5.558647 3.897158 1.089513 3.680718 2.150710 13 H 5.927074 3.405321 2.153512 5.546840 1.087866 14 H 4.770496 2.149948 3.401186 6.003279 2.164928 15 S 2.649702 3.804299 4.296740 3.051601 4.969022 16 O 3.655479 4.059304 3.447337 2.149714 4.456054 17 O 2.973158 4.901175 5.662496 3.772586 6.342664 18 H 1.769099 3.389443 4.208767 2.183324 4.918361 19 H 4.940249 4.601214 2.726382 1.820579 4.086544 11 12 13 14 15 11 C 0.000000 12 H 3.415225 0.000000 13 H 2.166281 2.491388 0.000000 14 H 1.090033 4.304932 2.476109 0.000000 15 S 4.757137 4.915682 5.948482 5.640805 0.000000 16 O 4.703575 3.777243 5.351298 5.713296 1.582613 17 O 6.009472 6.270457 7.349631 6.845977 1.443201 18 H 4.582866 4.934149 5.997507 5.516647 2.549391 19 H 4.856079 2.511527 4.796398 5.922830 3.623774 16 17 18 19 16 O 0.000000 17 O 2.712844 0.000000 18 H 2.904523 2.891279 0.000000 19 H 2.128285 4.684298 3.753982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1230495 0.7115687 0.6015325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0044163210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000026 -0.000021 -0.000087 Rot= 1.000000 -0.000002 0.000010 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410866915762E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020380519 0.009046736 -0.023219881 2 6 -0.000922662 -0.001110329 -0.008384430 3 6 0.000930884 -0.003291732 -0.008718695 4 6 0.035624121 -0.012120449 -0.031116217 5 1 -0.000035161 0.000052746 0.000068109 6 1 0.000941339 0.000412314 -0.001584308 7 6 0.002304845 0.001315946 0.003643742 8 6 0.004249962 0.000082969 0.004282441 9 1 -0.001538124 0.000730882 0.000441193 10 6 -0.000411636 -0.003079681 0.001984062 11 6 -0.002498244 0.002779523 0.000686927 12 1 0.000254072 -0.000059710 0.000156831 13 1 0.000156519 0.000221536 0.000077023 14 1 0.000144581 -0.000057311 0.000004925 15 16 -0.026271200 -0.022393662 0.027065470 16 8 -0.033315203 0.024482973 0.031976247 17 8 -0.000314313 0.004572881 0.003661092 18 1 -0.001096952 -0.001026015 0.000556302 19 1 0.001416652 -0.000559618 -0.001580832 ------------------------------------------------------------------- Cartesian Forces: Max 0.035624121 RMS 0.012117906 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 = 0.000019711 at pt 47 Maximum DWI gradient std dev = 0.009174119 at pt 29 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.69267 # 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 0.702918 -0.994756 0.990365 2 6 0 -0.649729 -0.595710 0.624758 3 6 0 -0.936598 0.780654 0.491878 4 6 0 0.196159 1.705108 0.697574 5 1 0 -1.382401 -2.604850 0.261662 6 1 0 0.896070 -2.065413 1.043956 7 6 0 -1.599778 -1.543076 0.161941 8 6 0 -2.150186 1.196323 -0.106030 9 1 0 0.745261 1.618460 1.642569 10 6 0 -3.059107 0.256335 -0.566471 11 6 0 -2.777801 -1.120732 -0.430424 12 1 0 -2.354009 2.260319 -0.220689 13 1 0 -3.987483 0.568047 -1.040400 14 1 0 -3.497738 -1.849196 -0.803215 15 16 0 1.883749 -0.203307 -0.531012 16 8 0 1.268598 1.266346 -0.401386 17 8 0 3.205754 -0.632616 -0.136583 18 1 0 1.130602 -0.527795 1.881191 19 1 0 0.029231 2.750698 0.414429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456901 0.000000 3 C 2.467505 1.412207 0.000000 4 C 2.762570 2.452467 1.476504 0.000000 5 H 2.733490 2.169168 3.422481 4.610597 0.000000 6 H 1.089259 2.173763 3.429804 3.850543 2.468685 7 C 2.507858 1.419259 2.438932 3.750066 1.088375 8 C 3.760733 2.448838 1.415299 2.531794 3.895331 9 H 2.693707 2.807933 2.203329 1.096374 4.926479 10 C 4.259319 2.819594 2.429003 3.780676 3.418117 11 C 3.761638 2.432642 2.802844 4.254667 2.151448 12 H 4.626766 3.431654 2.169381 2.766735 4.984631 13 H 5.344738 3.907388 3.420669 4.670795 4.306865 14 H 4.646774 3.423666 3.892662 5.341378 2.485885 15 S 2.082149 2.812169 3.157347 2.828327 4.130796 16 O 2.714690 2.863599 2.428313 1.596982 4.738521 17 O 2.768636 3.930108 4.421694 3.901081 5.009937 18 H 1.092948 2.180095 2.813458 2.694437 3.640359 19 H 3.848893 3.421063 2.195426 1.096036 5.540571 6 7 8 9 10 6 H 0.000000 7 C 2.698156 0.000000 8 C 4.608803 2.806967 0.000000 9 H 3.735238 4.205566 3.408727 0.000000 10 C 4.860803 2.428601 1.386261 4.605264 0.000000 11 C 4.069833 1.384561 2.422369 4.920614 1.412074 12 H 5.556464 3.896290 1.089393 3.672763 2.152366 13 H 5.926950 3.406405 2.154863 5.540809 1.087959 14 H 4.771198 2.151159 3.402521 6.000795 2.163725 15 S 2.631249 3.796067 4.290945 3.056051 4.964308 16 O 3.650809 4.054352 3.432233 2.139069 4.447067 17 O 2.963312 4.900122 5.659687 3.779782 6.342202 18 H 1.766419 3.382543 4.205378 2.193591 4.915238 19 H 4.933826 4.599339 2.727053 1.817413 4.089235 11 12 13 14 15 11 C 0.000000 12 H 3.413955 0.000000 13 H 2.165034 2.490773 0.000000 14 H 1.089928 4.305295 2.477735 0.000000 15 S 4.752035 4.911654 5.943554 5.634132 0.000000 16 O 4.698119 3.760839 5.340632 5.708417 1.598466 17 O 6.010618 6.267943 7.348547 6.845529 1.444846 18 H 4.579383 4.932950 5.994277 5.511231 2.547793 19 H 4.856045 2.514693 4.797341 5.922938 3.613757 16 17 18 19 16 O 0.000000 17 O 2.725574 0.000000 18 H 2.906569 2.896318 0.000000 19 H 2.098782 4.673407 3.756718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1329090 0.7136270 0.6022950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2752539283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000034 -0.000016 -0.000116 Rot= 1.000000 -0.000006 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472114586070E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019103618 0.008526304 -0.022778539 2 6 0.000389646 -0.001486633 -0.008633135 3 6 0.002006595 -0.002546479 -0.008927723 4 6 0.031584123 -0.010986663 -0.028297079 5 1 -0.000067985 0.000024663 0.000095573 6 1 0.001007225 0.000388671 -0.001660942 7 6 0.002011156 0.000941328 0.003364119 8 6 0.003900088 0.000143540 0.004054257 9 1 -0.001346881 0.000671875 0.000214054 10 6 -0.000305460 -0.002550984 0.002257790 11 6 -0.002278117 0.002366758 0.001023778 12 1 0.000232747 -0.000043939 0.000187867 13 1 0.000151454 0.000220360 0.000108571 14 1 0.000119197 -0.000052950 0.000037475 15 16 -0.026913069 -0.022409064 0.027322586 16 8 -0.029086690 0.022974027 0.028991976 17 8 -0.000787654 0.005244797 0.003734801 18 1 -0.000924566 -0.000965862 0.000288595 19 1 0.001204573 -0.000459750 -0.001384023 ------------------------------------------------------------------- Cartesian Forces: Max 0.031584123 RMS 0.011359675 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 = 0.000019554 at pt 47 Maximum DWI gradient std dev = 0.008854607 at pt 39 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96195 # 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 0.713523 -0.990160 0.977462 2 6 0 -0.649253 -0.596570 0.619685 3 6 0 -0.935253 0.779262 0.486696 4 6 0 0.212910 1.699365 0.682338 5 1 0 -1.382969 -2.604807 0.262438 6 1 0 0.903072 -2.062703 1.032356 7 6 0 -1.598686 -1.542640 0.163779 8 6 0 -2.148037 1.196424 -0.103788 9 1 0 0.737516 1.622780 1.644104 10 6 0 -3.059248 0.255013 -0.565095 11 6 0 -2.779037 -1.119479 -0.429733 12 1 0 -2.352520 2.260091 -0.219284 13 1 0 -3.986523 0.569543 -1.039513 14 1 0 -3.497057 -1.849534 -0.802803 15 16 0 1.877894 -0.208093 -0.525137 16 8 0 1.257200 1.275766 -0.389730 17 8 0 3.205321 -0.630215 -0.134950 18 1 0 1.125414 -0.533678 1.882975 19 1 0 0.036650 2.747692 0.405779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462900 0.000000 3 C 2.467827 1.411523 0.000000 4 C 2.751592 2.453277 1.484299 0.000000 5 H 2.741099 2.167713 3.420916 4.609668 0.000000 6 H 1.090546 2.174754 3.428404 3.840833 2.472374 7 C 2.512692 1.415741 2.436319 3.749851 1.088331 8 C 3.760156 2.446343 1.411927 2.538703 3.894715 9 H 2.696747 2.810351 2.202107 1.098213 4.927266 10 C 4.261893 2.817263 2.427438 3.788042 3.416619 11 C 3.767612 2.431192 2.800822 4.258443 2.152743 12 H 4.625684 3.430087 2.167926 2.776466 4.983905 13 H 5.347083 3.905141 3.418120 4.677233 4.306978 14 H 4.651543 3.421021 3.890529 5.344547 2.484863 15 S 2.055527 2.801429 3.148409 2.805097 4.122832 16 O 2.701707 2.856418 2.412776 1.555412 4.738635 17 O 2.752467 3.927893 4.417853 3.879359 5.010921 18 H 1.094525 2.179289 2.814207 2.694565 3.634240 19 H 3.841421 3.420571 2.196783 1.098426 5.539414 6 7 8 9 10 6 H 0.000000 7 C 2.698829 0.000000 8 C 4.606734 2.806394 0.000000 9 H 3.739576 4.203461 3.400489 0.000000 10 C 4.860415 2.428179 1.389015 4.600735 0.000000 11 C 4.072506 1.387282 2.422356 4.918022 1.409280 12 H 5.554460 3.895608 1.089284 3.664247 2.153924 13 H 5.927014 3.407491 2.156059 5.534226 1.088045 14 H 4.772251 2.152273 3.403871 5.997994 2.162706 15 S 2.610678 3.787114 4.284662 3.059112 4.958976 16 O 3.645972 4.050416 3.418142 2.127668 4.438965 17 O 2.952113 4.899003 5.656502 3.785641 6.341409 18 H 1.763777 3.375553 4.201900 2.204050 4.911871 19 H 4.927797 4.597807 2.727443 1.813860 4.091531 11 12 13 14 15 11 C 0.000000 12 H 3.412873 0.000000 13 H 2.163943 2.490119 0.000000 14 H 1.089822 4.305749 2.479423 0.000000 15 S 4.746235 4.907330 5.938072 5.626858 0.000000 16 O 4.693614 3.745400 5.330816 5.704480 1.614136 17 O 6.011557 6.265028 7.347127 6.845045 1.446545 18 H 4.575645 4.931599 5.990821 5.505645 2.543862 19 H 4.856047 2.517258 4.797825 5.923026 3.604643 16 17 18 19 16 O 0.000000 17 O 2.737308 0.000000 18 H 2.908031 2.899543 0.000000 19 H 2.071025 4.662952 3.759642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1429685 0.7158153 0.6030828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5594923031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000042 -0.000010 -0.000143 Rot= 1.000000 -0.000011 -0.000002 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527306261991E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017256046 0.007640004 -0.021645599 2 6 0.001674349 -0.001675512 -0.008781989 3 6 0.002928017 -0.001956782 -0.008902555 4 6 0.025633197 -0.008856854 -0.023633472 5 1 -0.000096722 -0.000002907 0.000130955 6 1 0.001023872 0.000334523 -0.001669958 7 6 0.001694906 0.000538275 0.002953816 8 6 0.003464674 0.000171561 0.003666817 9 1 -0.001108329 0.000581126 0.000046916 10 6 -0.000176869 -0.001928750 0.002514284 11 6 -0.001964662 0.001893779 0.001401059 12 1 0.000202831 -0.000028152 0.000225240 13 1 0.000135613 0.000209552 0.000150668 14 1 0.000082577 -0.000042065 0.000083464 15 16 -0.026804328 -0.021848345 0.026672099 16 8 -0.022805418 0.020277960 0.024133776 17 8 -0.001330860 0.005917098 0.003772390 18 1 -0.000730751 -0.000899691 0.000011240 19 1 0.000921858 -0.000324820 -0.001129151 ------------------------------------------------------------------- Cartesian Forces: Max 0.026804328 RMS 0.010114458 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 = 0.000018977 at pt 47 Maximum DWI gradient std dev = 0.009631336 at pt 39 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 3.23115 # 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 0.724595 -0.985490 0.963231 2 6 0 -0.647860 -0.597647 0.613640 3 6 0 -0.933103 0.777999 0.480709 4 6 0 0.228082 1.694315 0.668110 5 1 0 -1.383844 -2.604971 0.263667 6 1 0 0.911237 -2.059977 1.018821 7 6 0 -1.597613 -1.542402 0.165624 8 6 0 -2.145831 1.196549 -0.101466 9 1 0 0.730015 1.627208 1.644617 10 6 0 -3.059326 0.253891 -0.563309 11 6 0 -2.780258 -1.118335 -0.428653 12 1 0 -2.351033 2.259943 -0.217304 13 1 0 -3.985573 0.571186 -1.038074 14 1 0 -3.496592 -1.849817 -0.801868 15 16 0 1.871118 -0.213521 -0.518503 16 8 0 1.247415 1.285232 -0.378890 17 8 0 3.204538 -0.627058 -0.133003 18 1 0 1.121060 -0.539897 1.883127 19 1 0 0.042852 2.745382 0.397889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468423 0.000000 3 C 2.467930 1.411182 0.000000 4 C 2.741345 2.454247 1.491008 0.000000 5 H 2.749113 2.166450 3.419760 4.609310 0.000000 6 H 1.091993 2.175629 3.427135 3.832023 2.476827 7 C 2.517733 1.412555 2.434155 3.749932 1.088284 8 C 3.759550 2.444266 1.408838 2.544697 3.894290 9 H 2.700093 2.812726 2.200409 1.100003 4.928160 10 C 4.264323 2.815226 2.426003 3.794505 3.415292 11 C 3.773457 2.429941 2.799107 4.261924 2.153918 12 H 4.624498 3.428861 2.166543 2.784911 4.983390 13 H 5.349218 3.903160 3.415706 4.682667 4.307144 14 H 4.656292 3.418607 3.888689 5.347421 2.483813 15 S 2.026324 2.788288 3.137705 2.783425 4.114074 16 O 2.689016 2.849985 2.398094 1.517431 4.740262 17 O 2.735017 3.924195 4.412583 3.858736 5.012258 18 H 1.096334 2.178074 2.814819 2.695436 3.627909 19 H 3.834552 3.420449 2.197713 1.100941 5.538930 6 7 8 9 10 6 H 0.000000 7 C 2.700029 0.000000 8 C 4.604961 2.806017 0.000000 9 H 3.744301 4.201392 3.391868 0.000000 10 C 4.860297 2.427883 1.391538 4.595655 0.000000 11 C 4.075414 1.389836 2.422444 4.915126 1.406775 12 H 5.552667 3.895138 1.089189 3.655128 2.155376 13 H 5.927274 3.408591 2.157073 5.527095 1.088122 14 H 4.773681 2.153292 3.405212 5.994931 2.161874 15 S 2.587303 3.777043 4.277628 3.060961 4.952753 16 O 3.641020 4.047986 3.405723 2.116419 4.432347 17 O 2.939248 4.897722 5.652697 3.790106 6.340128 18 H 1.761163 3.368385 4.198384 2.214982 4.908236 19 H 4.922511 4.596755 2.727374 1.810204 4.093280 11 12 13 14 15 11 C 0.000000 12 H 3.411988 0.000000 13 H 2.163021 2.489434 0.000000 14 H 1.089721 4.306292 2.481159 0.000000 15 S 4.739415 4.902581 5.931825 5.618726 0.000000 16 O 4.690603 3.731622 5.322457 5.702022 1.629342 17 O 6.012199 6.261489 7.345245 6.844535 1.448320 18 H 4.571564 4.930146 5.987121 5.499800 2.537112 19 H 4.856071 2.518888 4.797637 5.923085 3.596865 16 17 18 19 16 O 0.000000 17 O 2.747297 0.000000 18 H 2.909258 2.900562 0.000000 19 H 2.046069 4.653112 3.763179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1532385 0.7181807 0.6039057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8544869140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000046 -0.000003 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574147959883E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014854069 0.006369880 -0.019725682 2 6 0.002818645 -0.001691995 -0.008829728 3 6 0.003572434 -0.001542178 -0.008610454 4 6 0.018305042 -0.005871052 -0.017530226 5 1 -0.000116722 -0.000026893 0.000171630 6 1 0.000974410 0.000240454 -0.001593607 7 6 0.001398904 0.000143937 0.002422727 8 6 0.002957389 0.000159781 0.003130806 9 1 -0.000845101 0.000467456 -0.000038879 10 6 -0.000043743 -0.001274767 0.002734343 11 6 -0.001581509 0.001401587 0.001806314 12 1 0.000164222 -0.000013405 0.000266959 13 1 0.000106580 0.000187408 0.000203233 14 1 0.000034431 -0.000025441 0.000145258 15 16 -0.025778189 -0.020727660 0.024890317 16 8 -0.014978033 0.016665921 0.017841728 17 8 -0.001896258 0.006555542 0.003805078 18 1 -0.000542535 -0.000844992 -0.000253807 19 1 0.000595964 -0.000173583 -0.000836011 ------------------------------------------------------------------- Cartesian Forces: Max 0.025778189 RMS 0.008533237 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 = 0.000017512 at pt 35 Maximum DWI gradient std dev = 0.011561232 at pt 30 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 3.50015 # 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 0.736227 -0.980930 0.947318 2 6 0 -0.645264 -0.598926 0.606085 3 6 0 -0.929973 0.776753 0.473613 4 6 0 0.240564 1.690696 0.655866 5 1 0 -1.385094 -2.605401 0.265632 6 1 0 0.920644 -2.057476 1.002859 7 6 0 -1.596504 -1.542426 0.167430 8 6 0 -2.143530 1.196683 -0.099077 9 1 0 0.722676 1.631847 1.644513 10 6 0 -3.059327 0.253019 -0.560912 11 6 0 -2.781448 -1.117311 -0.426953 12 1 0 -2.349583 2.259891 -0.214394 13 1 0 -3.984745 0.572984 -1.035658 14 1 0 -3.496542 -1.849984 -0.799944 15 16 0 1.863099 -0.219861 -0.510959 16 8 0 1.240443 1.294573 -0.369607 17 8 0 3.203237 -0.622739 -0.130519 18 1 0 1.117745 -0.546845 1.881399 19 1 0 0.047232 2.744183 0.391058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473392 0.000000 3 C 2.467806 1.411064 0.000000 4 C 2.732802 2.455512 1.496216 0.000000 5 H 2.757464 2.165455 3.418970 4.609934 0.000000 6 H 1.093639 2.176434 3.426038 3.825141 2.481965 7 C 2.522922 1.409775 2.432407 3.750528 1.088234 8 C 3.758981 2.442594 1.406072 2.549097 3.894108 9 H 2.704231 2.815305 2.198509 1.101507 4.929329 10 C 4.266570 2.813431 2.424601 3.799571 3.414205 11 C 3.779055 2.428821 2.797580 4.264968 2.154968 12 H 4.623279 3.427933 2.165258 2.791092 4.983144 13 H 5.351114 3.901387 3.413364 4.686552 4.307397 14 H 4.660956 3.416408 3.887026 5.349930 2.482805 15 S 1.993900 2.771888 3.124719 2.764838 4.104223 16 O 2.677021 2.844857 2.385344 1.486024 4.744130 17 O 2.715911 3.918433 4.405335 3.840288 5.014047 18 H 1.098404 2.176544 2.815479 2.697771 3.621127 19 H 3.828916 3.420843 2.198300 1.103329 5.539434 6 7 8 9 10 6 H 0.000000 7 C 2.701712 0.000000 8 C 4.603583 2.805883 0.000000 9 H 3.749936 4.199569 3.382989 0.000000 10 C 4.860446 2.427748 1.393727 4.590056 0.000000 11 C 4.078450 1.392159 2.422604 4.911998 1.404623 12 H 5.551193 3.894937 1.089113 3.645373 2.156698 13 H 5.927707 3.409703 2.157835 5.519449 1.088191 14 H 4.775425 2.154193 3.406469 5.991687 2.161230 15 S 2.560604 3.765400 4.269581 3.061935 4.945340 16 O 3.636230 4.047869 3.396181 2.106779 4.428257 17 O 2.924594 4.896132 5.647938 3.793031 6.338131 18 H 1.758604 3.360955 4.195008 2.226858 4.904345 19 H 4.918646 4.596400 2.726614 1.806838 4.094246 11 12 13 14 15 11 C 0.000000 12 H 3.411331 0.000000 13 H 2.162301 2.488752 0.000000 14 H 1.089629 4.306908 2.482877 0.000000 15 S 4.731203 4.897326 5.924626 5.609506 0.000000 16 O 4.689998 3.720781 5.316663 5.701970 1.643530 17 O 6.012398 6.257028 7.342759 6.844070 1.450178 18 H 4.567015 4.928740 5.983197 5.493580 2.527023 19 H 4.856099 2.519093 4.796504 5.923106 3.591179 16 17 18 19 16 O 0.000000 17 O 2.754235 0.000000 18 H 2.910826 2.898767 0.000000 19 H 2.025767 4.644198 3.768021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1635251 0.7207596 0.6047618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1501549170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000043 0.000003 -0.000169 Rot= 1.000000 -0.000035 -0.000023 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611615235075E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011889574 0.004686925 -0.016869580 2 6 0.003668547 -0.001572268 -0.008728237 3 6 0.003841089 -0.001270432 -0.008015617 4 6 0.010845948 -0.002546466 -0.011118059 5 1 -0.000121968 -0.000043394 0.000209888 6 1 0.000838578 0.000095368 -0.001409694 7 6 0.001169837 -0.000194710 0.001781333 8 6 0.002397166 0.000108090 0.002469460 9 1 -0.000575818 0.000343023 -0.000034948 10 6 0.000063558 -0.000668888 0.002889028 11 6 -0.001168315 0.000934356 0.002213444 12 1 0.000116430 -0.000000767 0.000305863 13 1 0.000060664 0.000151618 0.000263450 14 1 -0.000025182 -0.000006042 0.000223745 15 16 -0.023607924 -0.018982043 0.021690555 16 8 -0.006861785 0.012722724 0.011289188 17 8 -0.002414952 0.007105001 0.003860740 18 1 -0.000393731 -0.000818294 -0.000478211 19 1 0.000278284 -0.000043802 -0.000542347 ------------------------------------------------------------------- Cartesian Forces: Max 0.023607924 RMS 0.006884235 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 = 0.000014465 at pt 35 Maximum DWI gradient std dev = 0.014468446 at pt 30 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 3.76871 # 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 0.747837 -0.977150 0.930214 2 6 0 -0.641229 -0.600361 0.596534 3 6 0 -0.925758 0.775468 0.465251 4 6 0 0.249065 1.689393 0.646718 5 1 0 -1.386707 -2.606151 0.268606 6 1 0 0.930541 -2.055931 0.984879 7 6 0 -1.595278 -1.542796 0.169012 8 6 0 -2.141168 1.196799 -0.096750 9 1 0 0.715552 1.636728 1.644341 10 6 0 -3.059264 0.252459 -0.557689 11 6 0 -2.782571 -1.116456 -0.424331 12 1 0 -2.348314 2.259949 -0.210175 13 1 0 -3.984331 0.574820 -1.031631 14 1 0 -3.497276 -1.849946 -0.796246 15 16 0 1.853791 -0.227198 -0.502789 16 8 0 1.237778 1.303449 -0.362684 17 8 0 3.201232 -0.616777 -0.127204 18 1 0 1.115652 -0.555083 1.877693 19 1 0 0.049174 2.744523 0.385616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477436 0.000000 3 C 2.467546 1.411063 0.000000 4 C 2.727562 2.457257 1.499466 0.000000 5 H 2.765438 2.164825 3.418551 4.611986 0.000000 6 H 1.095508 2.177145 3.425300 3.821808 2.487052 7 C 2.527760 1.407539 2.431124 3.751912 1.088184 8 C 3.758598 2.441360 1.403775 2.551196 3.894243 9 H 2.709867 2.818390 2.196799 1.102559 4.930940 10 C 4.268467 2.811837 2.423178 3.802685 3.413483 11 C 3.783910 2.427728 2.796155 4.267405 2.155873 12 H 4.622277 3.427286 2.164151 2.793954 4.983257 13 H 5.352649 3.899781 3.411125 4.688364 4.307765 14 H 4.665128 3.414426 3.885470 5.352021 2.481987 15 S 1.959352 2.751888 3.109395 2.751333 4.093324 16 O 2.666975 2.841700 2.375948 1.464718 4.750939 17 O 2.695765 3.910061 4.395612 3.825267 5.016320 18 H 1.100521 2.174868 2.816508 2.702582 3.613564 19 H 3.825646 3.421899 2.198639 1.105183 5.541224 6 7 8 9 10 6 H 0.000000 7 C 2.703462 0.000000 8 C 4.602778 2.806066 0.000000 9 H 3.757239 4.198322 3.374283 0.000000 10 C 4.860733 2.427817 1.395401 4.584144 0.000000 11 C 4.081138 1.394090 2.422779 4.908798 1.402952 12 H 5.550303 3.895089 1.089065 3.635232 2.157830 13 H 5.928164 3.410779 2.158266 5.511567 1.088248 14 H 4.777070 2.154916 3.407489 5.988429 2.160757 15 S 2.531761 3.752091 4.260555 3.062675 4.936719 16 O 3.632596 4.050928 3.391071 2.100463 4.427999 17 O 2.909284 4.894053 5.641916 3.794109 6.335196 18 H 1.756112 3.353253 4.192182 2.240216 4.900320 19 H 4.917345 4.596982 2.725018 1.804344 4.094215 11 12 13 14 15 11 C 0.000000 12 H 3.410946 0.000000 13 H 2.161817 2.488171 0.000000 14 H 1.089556 4.307531 2.484375 0.000000 15 S 4.721524 4.891750 5.916635 5.599406 0.000000 16 O 4.692861 3.714594 5.314960 5.705489 1.655893 17 O 6.011977 6.251392 7.339632 6.843854 1.452044 18 H 4.561864 4.927744 5.979187 5.486869 2.513773 19 H 4.856125 2.517485 4.794305 5.923112 3.588458 16 17 18 19 16 O 0.000000 17 O 2.756424 0.000000 18 H 2.913477 2.893624 0.000000 19 H 2.012318 4.636463 3.775059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1731650 0.7235119 0.6056159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4237259973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= 0.000019 0.000000 -0.000141 Rot= 1.000000 -0.000051 -0.000040 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640514499416E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008511349 0.002614720 -0.013129935 2 6 0.003980431 -0.001359802 -0.008367702 3 6 0.003706101 -0.001070587 -0.007154900 4 6 0.005241651 0.000144559 -0.006196504 5 1 -0.000107305 -0.000048100 0.000228945 6 1 0.000614166 -0.000080021 -0.001124272 7 6 0.001042156 -0.000418148 0.001069787 8 6 0.001849541 0.000031386 0.001759122 9 1 -0.000347236 0.000233588 -0.000013015 10 6 0.000101986 -0.000220320 0.002950182 11 6 -0.000804966 0.000546796 0.002561265 12 1 0.000064079 0.000006964 0.000326491 13 1 -0.000002005 0.000104204 0.000323107 14 1 -0.000091577 0.000009304 0.000311997 15 16 -0.020211714 -0.016547476 0.017021924 16 8 -0.000500277 0.009348240 0.006371146 17 8 -0.002784107 0.007484712 0.003942447 18 1 -0.000307317 -0.000800475 -0.000571252 19 1 0.000045045 0.000020454 -0.000308833 ------------------------------------------------------------------- Cartesian Forces: Max 0.020211714 RMS 0.005428238 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 = 0.000010088 at pt 35 Maximum DWI gradient std dev = 0.021440051 at pt 59 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03680 # 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 0.757887 -0.975402 0.913849 2 6 0 -0.635933 -0.601885 0.584958 3 6 0 -0.920552 0.774182 0.455729 4 6 0 0.253872 1.690530 0.640328 5 1 0 -1.388438 -2.607205 0.272458 6 1 0 0.938757 -2.056641 0.967162 7 6 0 -1.593829 -1.543550 0.170015 8 6 0 -2.138808 1.196874 -0.094697 9 1 0 0.709188 1.641569 1.643988 10 6 0 -3.059232 0.252191 -0.553497 11 6 0 -2.783643 -1.115824 -0.420536 12 1 0 -2.347445 2.260088 -0.204607 13 1 0 -3.984790 0.576393 -1.025342 14 1 0 -3.499268 -1.849657 -0.789877 15 16 0 1.843748 -0.235167 -0.495033 16 8 0 1.239788 1.311753 -0.357699 17 8 0 3.198427 -0.608761 -0.122784 18 1 0 1.114207 -0.565336 1.872889 19 1 0 0.049036 2.746293 0.381213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480006 0.000000 3 C 2.467402 1.411123 0.000000 4 C 2.726910 2.459672 1.501014 0.000000 5 H 2.771439 2.164539 3.418520 4.615521 0.000000 6 H 1.097558 2.177623 3.425222 3.823242 2.490296 7 C 2.531137 1.405872 2.430394 3.754260 1.088137 8 C 3.758562 2.440512 1.402065 2.551250 3.894723 9 H 2.717354 2.822053 2.195534 1.103197 4.932871 10 C 4.269718 2.810321 2.421769 3.804037 3.413194 11 C 3.787181 2.426481 2.794830 4.269374 2.156631 12 H 4.621951 3.426890 2.163328 2.793772 4.983756 13 H 5.353645 3.898237 3.409142 4.688498 4.308204 14 H 4.668016 3.412593 3.884050 5.353921 2.481539 15 S 1.926653 2.729411 3.092586 2.743184 4.081989 16 O 2.660854 2.840589 2.370173 1.453121 4.760557 17 O 2.676802 3.899136 4.383286 3.813067 5.018897 18 H 1.102214 2.173268 2.818314 2.710777 3.604697 19 H 3.825858 3.423594 2.198835 1.106225 5.544195 6 7 8 9 10 6 H 0.000000 7 C 2.704201 0.000000 8 C 4.602641 2.806598 0.000000 9 H 3.766636 4.197793 3.366283 0.000000 10 C 4.860764 2.428077 1.396461 4.578243 0.000000 11 C 4.082537 1.395477 2.422923 4.905645 1.401817 12 H 5.550343 3.895630 1.089052 3.625311 2.158707 13 H 5.928259 3.411704 2.158413 5.503939 1.088302 14 H 4.777666 2.155409 3.408149 5.985270 2.160387 15 S 2.504954 3.737793 4.251089 3.063458 4.927489 16 O 3.632073 4.057170 3.390764 2.096919 4.431996 17 O 2.896626 4.891348 5.634464 3.792332 6.331275 18 H 1.753600 3.345168 4.190332 2.255408 4.896253 19 H 4.919666 4.598517 2.722839 1.803003 4.093355 11 12 13 14 15 11 C 0.000000 12 H 3.410817 0.000000 13 H 2.161514 2.487836 0.000000 14 H 1.089515 4.308044 2.485336 0.000000 15 S 4.711036 4.886383 5.908613 5.589395 0.000000 16 O 4.699477 3.713626 5.318150 5.713138 1.666310 17 O 6.010901 6.244493 7.336062 6.844264 1.453718 18 H 4.555884 4.927681 5.975203 5.479412 2.499659 19 H 4.856215 2.514498 4.791514 5.923231 3.588579 16 17 18 19 16 O 0.000000 17 O 2.753148 0.000000 18 H 2.918006 2.885925 0.000000 19 H 2.005439 4.629154 3.785046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1812937 0.7263120 0.6064087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6546895104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000032 -0.000034 -0.000069 Rot= 1.000000 -0.000059 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662744624618E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005251988 0.000376999 -0.009099431 2 6 0.003541650 -0.001075082 -0.007618914 3 6 0.003277300 -0.000877327 -0.006195399 4 6 0.002399677 0.001496080 -0.003555441 5 1 -0.000076917 -0.000042440 0.000209411 6 1 0.000360081 -0.000190687 -0.000826927 7 6 0.000964548 -0.000505921 0.000365847 8 6 0.001427109 -0.000037866 0.001116923 9 1 -0.000230865 0.000184856 0.000011073 10 6 0.000037807 -0.000008591 0.002924337 11 6 -0.000598699 0.000274780 0.002757957 12 1 0.000023793 0.000004852 0.000313437 13 1 -0.000066968 0.000059029 0.000374931 14 1 -0.000150925 0.000015096 0.000392219 15 16 -0.016049414 -0.013584308 0.011634248 16 8 0.003129623 0.006950398 0.003830805 17 8 -0.002898641 0.007632455 0.003990063 18 1 -0.000265267 -0.000722560 -0.000447074 19 1 -0.000075883 0.000050238 -0.000178067 ------------------------------------------------------------------- Cartesian Forces: Max 0.016049414 RMS 0.004207503 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 = 0.000005579 at pt 71 Maximum DWI gradient std dev = 0.027458461 at pt 59 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26813 NET REACTION COORDINATE UP TO THIS POINT = 4.30493 # 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 0.764954 -0.976836 0.900198 2 6 0 -0.630142 -0.603494 0.571881 3 6 0 -0.914587 0.772962 0.445172 4 6 0 0.256882 1.693256 0.635008 5 1 0 -1.390039 -2.608503 0.276605 6 1 0 0.944090 -2.060380 0.950389 7 6 0 -1.592145 -1.544650 0.170082 8 6 0 -2.136398 1.196893 -0.093108 9 1 0 0.703020 1.646938 1.643945 10 6 0 -3.059431 0.252058 -0.548190 11 6 0 -2.784913 -1.115424 -0.415456 12 1 0 -2.346962 2.260240 -0.198004 13 1 0 -3.986621 0.577607 -1.016027 14 1 0 -3.503023 -1.849214 -0.780002 15 16 0 1.833794 -0.243247 -0.488842 16 8 0 1.245654 1.319829 -0.353295 17 8 0 3.194918 -0.598390 -0.117021 18 1 0 1.111582 -0.578508 1.869224 19 1 0 0.047861 2.748892 0.376594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481036 0.000000 3 C 2.467732 1.411239 0.000000 4 C 2.730907 2.462896 1.501772 0.000000 5 H 2.774022 2.164415 3.418885 4.620165 0.000000 6 H 1.099398 2.178070 3.426040 3.829034 2.490498 7 C 2.532074 1.404517 2.430244 3.757539 1.088106 8 C 3.758936 2.439757 1.400816 2.550357 3.895482 9 H 2.727855 2.826851 2.194891 1.104146 4.935514 10 C 4.270120 2.808554 2.420427 3.804595 3.413204 11 C 3.788365 2.424860 2.793708 4.271379 2.157291 12 H 4.622633 3.426539 2.162723 2.792022 4.984537 13 H 5.354034 3.896461 3.407442 4.688061 4.308646 14 H 4.669019 3.410697 3.882893 5.356140 2.481459 15 S 1.900001 2.706639 3.075494 2.738564 4.071050 16 O 2.660261 2.841431 2.367119 1.447018 4.772362 17 O 2.661330 3.886604 4.368603 3.801216 5.021685 18 H 1.103552 2.171940 2.821303 2.722997 3.593803 19 H 3.830070 3.425831 2.198933 1.106723 5.547903 6 7 8 9 10 6 H 0.000000 7 C 2.703210 0.000000 8 C 4.603056 2.807408 0.000000 9 H 3.779332 4.198368 3.358897 0.000000 10 C 4.860174 2.428374 1.397070 4.572438 0.000000 11 C 4.082149 1.396347 2.423075 4.902801 1.401066 12 H 5.551359 3.896463 1.089058 3.615427 2.159407 13 H 5.927704 3.412381 2.158384 5.496514 1.088364 14 H 4.776574 2.155661 3.408557 5.982425 2.160059 15 S 2.482929 3.723560 4.241820 3.065980 4.918588 16 O 3.635429 4.065989 3.394272 2.095333 4.439806 17 O 2.888426 4.888129 5.625526 3.788410 6.326614 18 H 1.751644 3.336263 4.189531 2.273826 4.891940 19 H 4.925603 4.600736 2.720350 1.802697 4.092025 11 12 13 14 15 11 C 0.000000 12 H 3.410893 0.000000 13 H 2.161283 2.487749 0.000000 14 H 1.089506 4.308458 2.485766 0.000000 15 S 4.700908 4.881676 5.901607 5.580818 0.000000 16 O 4.709543 3.716904 5.326050 5.724932 1.675556 17 O 6.009556 6.236245 7.332509 6.845912 1.455003 18 H 4.548704 4.928838 5.971009 5.470618 2.488869 19 H 4.856428 2.510801 4.788624 5.923603 3.590464 16 17 18 19 16 O 0.000000 17 O 2.744999 0.000000 18 H 2.925961 2.878516 0.000000 19 H 2.002415 4.620813 3.798821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1874529 0.7289991 0.6070665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8324016123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000112 -0.000088 0.000027 Rot= 1.000000 -0.000062 -0.000075 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680031852779E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002759599 -0.001420433 -0.005601997 2 6 0.002556427 -0.000770793 -0.006460441 3 6 0.002794153 -0.000687697 -0.005281754 4 6 0.001354409 0.001751025 -0.002182613 5 1 -0.000039016 -0.000028190 0.000140421 6 1 0.000104842 -0.000256402 -0.000526496 7 6 0.000775866 -0.000530127 -0.000245036 8 6 0.001156519 -0.000079283 0.000609284 9 1 -0.000262616 0.000158955 -0.000224652 10 6 -0.000133505 0.000032670 0.002855196 11 6 -0.000609644 0.000093465 0.002759992 12 1 0.000002686 -0.000005133 0.000248687 13 1 -0.000117109 0.000021885 0.000406951 14 1 -0.000191641 0.000016841 0.000432631 15 16 -0.011955943 -0.010412458 0.006842698 16 8 0.004853323 0.005139208 0.002792047 17 8 -0.002711660 0.007533731 0.003910779 18 1 -0.000240062 -0.000614387 -0.000339046 19 1 -0.000096629 0.000057125 -0.000136651 ------------------------------------------------------------------- Cartesian Forces: Max 0.011955943 RMS 0.003221286 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 = 0.000003067 at pt 47 Maximum DWI gradient std dev = 0.027815449 at pt 59 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57318 # 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 0.768704 -0.981531 0.889866 2 6 0 -0.624877 -0.605104 0.558480 3 6 0 -0.908200 0.771819 0.433926 4 6 0 0.259378 1.696461 0.629849 5 1 0 -1.391081 -2.609917 0.279562 6 1 0 0.945077 -2.067232 0.936813 7 6 0 -1.590563 -1.546023 0.168988 8 6 0 -2.133942 1.196827 -0.092198 9 1 0 0.698629 1.651830 1.641394 10 6 0 -3.060160 0.251951 -0.541695 11 6 0 -2.786790 -1.115286 -0.409280 12 1 0 -2.346554 2.260290 -0.191798 13 1 0 -3.990151 0.578411 -1.003506 14 1 0 -3.508777 -1.848673 -0.767023 15 16 0 1.824573 -0.250839 -0.484627 16 8 0 1.254656 1.327403 -0.348675 17 8 0 3.191106 -0.585687 -0.110014 18 1 0 1.108122 -0.593388 1.866025 19 1 0 0.046851 2.751535 0.371072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481075 0.000000 3 C 2.468629 1.411278 0.000000 4 C 2.738369 2.466618 1.502194 0.000000 5 H 2.772866 2.164287 3.419524 4.625106 0.000000 6 H 1.100934 2.178465 3.427498 3.837941 2.486789 7 C 2.530703 1.403417 2.430679 3.761432 1.088068 8 C 3.759660 2.438773 1.399957 2.549307 3.896324 9 H 2.739397 2.831629 2.194151 1.103701 4.938012 10 C 4.269783 2.806338 2.419303 3.805056 3.413295 11 C 3.787771 2.422954 2.793073 4.273739 2.157876 12 H 4.624309 3.426013 2.162391 2.789961 4.985381 13 H 5.353968 3.894300 3.406176 4.687897 4.308928 14 H 4.668411 3.408855 3.882300 5.358938 2.481827 15 S 1.880958 2.685774 3.059023 2.735666 4.060747 16 O 2.664828 2.844321 2.366238 1.443707 4.785091 17 O 2.650374 3.874144 4.352357 3.788222 5.024512 18 H 1.103968 2.170967 2.824934 2.737134 3.581797 19 H 3.837448 3.428319 2.198943 1.106940 5.551684 6 7 8 9 10 6 H 0.000000 7 C 2.700127 0.000000 8 C 4.603618 2.808327 0.000000 9 H 3.793230 4.199362 3.351988 0.000000 10 C 4.858654 2.428476 1.397396 4.566621 0.000000 11 C 4.079828 1.396741 2.423348 4.900034 1.400572 12 H 5.553020 3.897397 1.089072 3.606099 2.159881 13 H 5.926275 3.412621 2.158340 5.489296 1.088452 14 H 4.773640 2.155750 3.408904 5.979653 2.159781 15 S 2.468459 3.710508 4.233152 3.067224 4.910873 16 O 3.643057 4.076742 3.400798 2.091600 4.451010 17 O 2.887121 4.885126 5.615497 3.779730 6.321892 18 H 1.749924 3.327213 4.189329 2.293283 4.887360 19 H 4.934307 4.603365 2.718013 1.802189 4.090792 11 12 13 14 15 11 C 0.000000 12 H 3.411102 0.000000 13 H 2.160970 2.487769 0.000000 14 H 1.089542 4.308738 2.485636 0.000000 15 S 4.692293 4.877480 5.896431 5.574714 0.000000 16 O 4.722677 3.723385 5.338332 5.740450 1.683489 17 O 6.008766 6.226713 7.329659 6.849469 1.455978 18 H 4.540894 4.930810 5.966548 5.461175 2.481171 19 H 4.857033 2.507295 4.786367 5.924497 3.592599 16 17 18 19 16 O 0.000000 17 O 2.732529 0.000000 18 H 2.935269 2.871169 0.000000 19 H 2.001245 4.610297 3.814406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1921996 0.7313664 0.6075149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9637321642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000174 -0.000158 0.000077 Rot= 1.000000 -0.000046 -0.000091 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693692436473E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109979 -0.002518358 -0.003326823 2 6 0.001492717 -0.000617384 -0.005096590 3 6 0.002271519 -0.000483881 -0.004446621 4 6 0.001068134 0.001389169 -0.002011944 5 1 -0.000016929 -0.000026250 0.000050997 6 1 -0.000050429 -0.000192592 -0.000352019 7 6 0.000470712 -0.000504747 -0.000681468 8 6 0.000992929 -0.000103018 0.000214779 9 1 -0.000267323 0.000180441 0.000223364 10 6 -0.000377352 0.000019210 0.002759708 11 6 -0.000803220 -0.000032922 0.002594980 12 1 0.000007339 -0.000015623 0.000158587 13 1 -0.000137461 0.000008234 0.000421431 14 1 -0.000202260 0.000023413 0.000429734 15 16 -0.008335734 -0.007636015 0.003360215 16 8 0.005439106 0.003641538 0.002207674 17 8 -0.002393063 0.007224554 0.003664399 18 1 -0.000180562 -0.000426583 -0.000029354 19 1 -0.000088100 0.000070816 -0.000141048 ------------------------------------------------------------------- Cartesian Forces: Max 0.008335734 RMS 0.002498430 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 = 0.000001705 at pt 34 Maximum DWI gradient std dev = 0.028256346 at pt 59 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.84140 # 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 0.769503 -0.988592 0.882827 2 6 0 -0.621061 -0.607023 0.545953 3 6 0 -0.901915 0.770749 0.422313 4 6 0 0.262149 1.699344 0.624539 5 1 0 -1.391823 -2.611519 0.280115 6 1 0 0.943590 -2.075660 0.924771 7 6 0 -1.589519 -1.547606 0.166797 8 6 0 -2.131282 1.196679 -0.092250 9 1 0 0.688880 1.658518 1.646484 10 6 0 -3.061730 0.251801 -0.534044 11 6 0 -2.789786 -1.115344 -0.402363 12 1 0 -2.345596 2.260193 -0.187472 13 1 0 -3.995290 0.579259 -0.988176 14 1 0 -3.516311 -1.848086 -0.752239 15 16 0 1.816948 -0.257769 -0.482489 16 8 0 1.265939 1.334498 -0.344034 17 8 0 3.187423 -0.571119 -0.102159 18 1 0 1.101667 -0.609506 1.866063 19 1 0 0.046533 2.753660 0.364112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480793 0.000000 3 C 2.470019 1.411532 0.000000 4 C 2.747566 2.470944 1.502740 0.000000 5 H 2.769203 2.163966 3.420522 4.630096 0.000000 6 H 1.101718 2.179112 3.429344 3.847746 2.481306 7 C 2.527881 1.402272 2.431637 3.765752 1.088042 8 C 3.760417 2.437501 1.399119 2.548523 3.897156 9 H 2.756241 2.838977 2.194848 1.108214 4.942621 10 C 4.269009 2.803718 2.418413 3.806030 3.413216 11 C 3.786333 2.420963 2.793116 4.276833 2.158383 12 H 4.626444 3.425326 2.162058 2.788234 4.986171 13 H 5.353696 3.891817 3.405160 4.688414 4.309021 14 H 4.666945 3.407053 3.882388 5.362512 2.482345 15 S 1.869580 2.669000 3.044460 2.733716 4.051903 16 O 2.673646 2.849973 2.367423 1.441818 4.798365 17 O 2.644015 3.863403 4.335708 3.773634 5.027808 18 H 1.104895 2.170366 2.829109 2.752627 3.569423 19 H 3.846583 3.431172 2.198836 1.107202 5.555274 6 7 8 9 10 6 H 0.000000 7 C 2.696295 0.000000 8 C 4.604060 2.809219 0.000000 9 H 3.811801 4.202357 3.345117 0.000000 10 C 4.856727 2.428260 1.397751 4.560770 0.000000 11 C 4.076958 1.396937 2.423891 4.898286 1.400135 12 H 5.554768 3.898268 1.089064 3.596311 2.160231 13 H 5.924567 3.412514 2.158336 5.481576 1.088577 14 H 4.770207 2.155793 3.409470 5.977773 2.159578 15 S 2.459240 3.699902 4.225663 3.078510 4.905488 16 O 3.652800 4.089145 3.409325 2.097653 4.465092 17 O 2.890158 4.883138 5.604804 3.777797 6.317881 18 H 1.749464 3.318135 4.189183 2.315716 4.882237 19 H 4.943823 4.606136 2.715757 1.804557 4.089899 11 12 13 14 15 11 C 0.000000 12 H 3.411412 0.000000 13 H 2.160577 2.487600 0.000000 14 H 1.089570 4.309001 2.485375 0.000000 15 S 4.686561 4.873802 5.893933 5.571851 0.000000 16 O 4.738568 3.731569 5.354048 5.758939 1.690591 17 O 6.009437 6.215939 7.328012 6.855166 1.456379 18 H 4.532664 4.933133 5.961444 5.451175 2.480129 19 H 4.858126 2.504004 4.784667 5.925889 3.594414 16 17 18 19 16 O 0.000000 17 O 2.716980 0.000000 18 H 2.947993 2.868056 0.000000 19 H 2.000611 4.597473 3.831456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1953206 0.7331243 0.6076429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0157219473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000323 -0.000176 0.000208 Rot= 1.000000 -0.000059 -0.000075 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704699332821E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349754 -0.002546926 -0.002037790 2 6 0.000853444 -0.000413421 -0.003843935 3 6 0.002072966 -0.000433990 -0.003686318 4 6 0.001299586 0.000847350 -0.000487467 5 1 -0.000014249 -0.000034207 -0.000026545 6 1 -0.000156510 -0.000187175 -0.000189038 7 6 0.000017376 -0.000526209 -0.000926670 8 6 0.000764695 -0.000131188 -0.000092397 9 1 -0.000558056 0.000039088 -0.001969987 10 6 -0.000626560 0.000024790 0.002613114 11 6 -0.001068506 -0.000060730 0.002323698 12 1 0.000020527 -0.000010843 0.000051973 13 1 -0.000130048 0.000002903 0.000430364 14 1 -0.000205880 0.000035145 0.000400764 15 16 -0.005921258 -0.005261736 0.001750832 16 8 0.005149053 0.002343787 0.002777354 17 8 -0.001765334 0.006677909 0.003327330 18 1 -0.000113356 -0.000347402 -0.000284685 19 1 0.000032357 -0.000017147 -0.000130597 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677909 RMS 0.002017106 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 = 0.000001474 at pt 23 Maximum DWI gradient std dev = 0.142228919 at pt 39 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26789 NET REACTION COORDINATE UP TO THIS POINT = 5.10930 # 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 0.768974 -0.996827 0.875822 2 6 0 -0.618210 -0.608573 0.534619 3 6 0 -0.895912 0.769541 0.411439 4 6 0 0.264688 1.701448 0.618023 5 1 0 -1.392777 -2.613102 0.278714 6 1 0 0.937864 -2.085887 0.913291 7 6 0 -1.589575 -1.549196 0.163667 8 6 0 -2.129263 1.196355 -0.092597 9 1 0 0.698232 1.658382 1.620418 10 6 0 -3.064340 0.251967 -0.525489 11 6 0 -2.794006 -1.115528 -0.394879 12 1 0 -2.344393 2.260026 -0.184260 13 1 0 -4.003665 0.580280 -0.967303 14 1 0 -3.527767 -1.847048 -0.732502 15 16 0 1.810711 -0.263139 -0.480853 16 8 0 1.277872 1.338953 -0.337447 17 8 0 3.184479 -0.555541 -0.093978 18 1 0 1.099594 -0.625631 1.861381 19 1 0 0.045982 2.755236 0.357077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480352 0.000000 3 C 2.471346 1.411201 0.000000 4 C 2.757073 2.474401 1.502704 0.000000 5 H 2.764426 2.164157 3.421514 4.634399 0.000000 6 H 1.102714 2.178810 3.430460 3.858012 2.472353 7 C 2.524881 1.402115 2.432920 3.769803 1.088053 8 C 3.761338 2.436072 1.399064 2.547764 3.897723 9 H 2.758544 2.837440 2.189284 1.092983 4.941464 10 C 4.268191 2.801412 2.418222 3.806709 3.413134 11 C 3.784653 2.419722 2.793993 4.279828 2.158679 12 H 4.628598 3.424231 2.162060 2.786211 4.986712 13 H 5.353733 3.889787 3.405126 4.689255 4.308942 14 H 4.666000 3.406602 3.883529 5.366419 2.483460 15 S 1.861204 2.655215 3.031241 2.730809 4.044948 16 O 2.680833 2.854555 2.368627 1.439051 4.809444 17 O 2.640059 3.854659 4.319824 3.758474 5.032269 18 H 1.103822 2.170585 2.833881 2.767364 3.559043 19 H 3.856137 3.433349 2.198433 1.107427 5.558347 6 7 8 9 10 6 H 0.000000 7 C 2.690337 0.000000 8 C 4.603498 2.809802 0.000000 9 H 3.817985 4.200565 3.338056 0.000000 10 C 4.853172 2.427768 1.397724 4.554104 0.000000 11 C 4.071825 1.396674 2.424471 4.894050 1.400065 12 H 5.555609 3.898844 1.089073 3.588371 2.160338 13 H 5.921468 3.411979 2.158250 5.474161 1.088725 14 H 4.765242 2.156020 3.409926 5.973554 2.159511 15 S 2.455180 3.692058 4.219510 3.056991 4.902392 16 O 3.661896 4.100582 3.418897 2.066700 4.480145 17 O 2.898937 4.883167 5.595087 3.744601 6.315537 18 H 1.748536 3.311621 4.190845 2.331496 4.879106 19 H 4.953917 4.608752 2.713671 1.795702 4.088934 11 12 13 14 15 11 C 0.000000 12 H 3.411873 0.000000 13 H 2.160257 2.487546 0.000000 14 H 1.089732 4.309177 2.484660 0.000000 15 S 4.683735 4.870239 5.895334 5.574176 0.000000 16 O 4.754783 3.740674 5.372796 5.779346 1.694457 17 O 6.012189 6.205159 7.329544 6.865126 1.456849 18 H 4.526680 4.936873 5.958098 5.443579 2.474500 19 H 4.859402 2.500435 4.783729 5.927891 3.595412 16 17 18 19 16 O 0.000000 17 O 2.698803 0.000000 18 H 2.954017 2.859211 0.000000 19 H 2.001443 4.584196 3.847505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2015567 0.7344158 0.6074735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1345450207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000238 -0.000336 -0.000069 Rot= 1.000000 -0.000010 -0.000202 0.000057 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.712841648735E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255767 -0.002821175 -0.001789214 2 6 0.000150429 -0.000764376 -0.002919496 3 6 0.001031473 -0.000395035 -0.003136385 4 6 -0.000152223 0.000421315 -0.005288212 5 1 -0.000020166 -0.000012069 -0.000087058 6 1 -0.000096713 0.000051679 -0.000155128 7 6 -0.000169891 -0.000306732 -0.000936637 8 6 0.000800835 -0.000181714 -0.000298052 9 1 0.000486956 0.000395896 0.006283851 10 6 -0.000947024 0.000097652 0.002700533 11 6 -0.001409915 -0.000073635 0.002294981 12 1 0.000025387 -0.000007945 -0.000026889 13 1 -0.000028911 0.000011583 0.000282675 14 1 -0.000054665 0.000065845 0.000219358 15 16 -0.003388524 -0.003927910 0.000267557 16 8 0.005592855 0.001428081 -0.000520518 17 8 -0.001415224 0.006070207 0.002971219 18 1 -0.000098438 -0.000119359 0.000463249 19 1 -0.000050473 0.000067693 -0.000325834 ------------------------------------------------------------------- Cartesian Forces: Max 0.006283851 RMS 0.001988860 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 = 0.000035788 at pt 22 Maximum DWI gradient std dev = 0.411950057 at pt 27 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.37471 # 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 0.766077 -1.006812 0.871857 2 6 0 -0.617858 -0.611312 0.525752 3 6 0 -0.891432 0.768116 0.400683 4 6 0 0.267853 1.702776 0.612319 5 1 0 -1.395261 -2.615253 0.273742 6 1 0 0.927912 -2.099078 0.893979 7 6 0 -1.590402 -1.550688 0.160467 8 6 0 -2.126184 1.196047 -0.094787 9 1 0 0.665178 1.675418 1.664149 10 6 0 -3.068096 0.252010 -0.515960 11 6 0 -2.799767 -1.115352 -0.386947 12 1 0 -2.341810 2.259838 -0.183081 13 1 0 -4.018600 0.582699 -0.933147 14 1 0 -3.545437 -1.845387 -0.702650 15 16 0 1.808367 -0.267652 -0.480804 16 8 0 1.289668 1.344774 -0.336631 17 8 0 3.182323 -0.541642 -0.086856 18 1 0 1.093215 -0.652626 1.863078 19 1 0 0.046635 2.754422 0.341660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480366 0.000000 3 C 2.473805 1.411845 0.000000 4 C 2.767211 2.479310 1.504101 0.000000 5 H 2.759747 2.164173 3.423031 4.639607 0.000000 6 H 1.104412 2.176797 3.431349 3.868993 2.459321 7 C 2.520887 1.400608 2.433744 3.773898 1.088215 8 C 3.761936 2.434474 1.397579 2.547191 3.898214 9 H 2.798619 2.858542 2.200586 1.124705 4.958679 10 C 4.267500 2.798956 2.417533 3.808712 3.412214 11 C 3.783069 2.418223 2.794558 4.283768 2.158437 12 H 4.630644 3.423150 2.160929 2.784478 4.987100 13 H 5.355158 3.888328 3.404800 4.692197 4.308757 14 H 4.665986 3.406263 3.884776 5.372130 2.483806 15 S 1.860757 2.649117 3.023036 2.729595 4.042747 16 O 2.695283 2.865071 2.373471 1.439714 4.823195 17 O 2.640787 3.849872 4.306813 3.744382 5.038270 18 H 1.102264 2.172077 2.845334 2.791691 3.545477 19 H 3.865953 3.435638 2.197469 1.108221 5.560314 6 7 8 9 10 6 H 0.000000 7 C 2.679679 0.000000 8 C 4.600327 2.810119 0.000000 9 H 3.861219 4.213841 3.333969 0.000000 10 C 4.845991 2.427107 1.398496 4.551516 0.000000 11 C 4.062521 1.397048 2.425209 4.899105 1.399401 12 H 5.554394 3.899070 1.089010 3.577119 2.160943 13 H 5.915936 3.412253 2.158769 5.466055 1.089430 14 H 4.756515 2.157308 3.410879 5.977213 2.159116 15 S 2.453436 3.689043 4.215699 3.111788 4.904200 16 O 3.674968 4.114074 3.427630 2.121894 4.496265 17 O 2.910329 4.884490 5.585685 3.783834 6.315200 18 H 1.748915 3.302606 4.197065 2.375411 4.877981 19 H 4.963685 4.609414 2.709273 1.815440 4.086457 11 12 13 14 15 11 C 0.000000 12 H 3.412213 0.000000 13 H 2.160385 2.487372 0.000000 14 H 1.090249 4.309471 2.484474 0.000000 15 S 4.686396 4.868349 5.906035 5.585846 0.000000 16 O 4.772654 3.748140 5.395766 5.804251 1.699928 17 O 6.017026 6.194643 7.337141 6.880530 1.455342 18 H 4.520181 4.946576 5.956136 5.433482 2.480610 19 H 4.858809 2.494923 4.782014 5.928896 3.593477 16 17 18 19 16 O 0.000000 17 O 2.683859 0.000000 18 H 2.977737 2.859883 0.000000 19 H 1.998078 4.569486 3.875309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2021393 0.7344625 0.6066398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9689754996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001190 -0.000496 0.000638 Rot= 1.000000 -0.000158 -0.000260 0.000062 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718250680677E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199885 -0.002965765 -0.003165452 2 6 0.000818876 -0.000076565 -0.002390215 3 6 0.002741220 -0.000437200 -0.002512928 4 6 0.001929458 0.000324573 0.004667944 5 1 0.000014359 0.000066396 -0.000016800 6 1 0.000115120 0.000697334 0.000060385 7 6 -0.001015695 -0.000698948 -0.001314236 8 6 -0.000043217 -0.000174990 -0.000558853 9 1 -0.001568854 -0.000535749 -0.010061862 10 6 -0.001649593 0.000463135 0.003335640 11 6 -0.002209434 -0.000067530 0.002880684 12 1 -0.000000187 0.000020270 -0.000228271 13 1 0.000535684 -0.000113866 -0.000240824 14 1 0.000461954 0.000177736 -0.000300757 15 16 -0.004175564 -0.002299033 0.000754861 16 8 0.003379331 0.000347645 0.005194835 17 8 0.000368535 0.005172104 0.003055515 18 1 0.000103289 0.000439940 0.000588674 19 1 0.000394605 -0.000339486 0.000251659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061862 RMS 0.002293741 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 = 0.000152031 at pt 24 Maximum DWI gradient std dev = 0.626038236 at pt 26 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26417 NET REACTION COORDINATE UP TO THIS POINT = 5.63888 # 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 0.766196 -1.013100 0.862452 2 6 0 -0.616612 -0.613868 0.515254 3 6 0 -0.886788 0.766262 0.391146 4 6 0 0.268000 1.703380 0.608636 5 1 0 -1.396124 -2.616784 0.264784 6 1 0 0.930937 -2.103044 0.880367 7 6 0 -1.593045 -1.552300 0.156315 8 6 0 -2.125039 1.195822 -0.095942 9 1 0 0.674317 1.670535 1.631345 10 6 0 -3.074753 0.253108 -0.502751 11 6 0 -2.808516 -1.114902 -0.375889 12 1 0 -2.336285 2.259778 -0.191615 13 1 0 -4.024318 0.584945 -0.918725 14 1 0 -3.554080 -1.843353 -0.692198 15 16 0 1.803348 -0.273338 -0.481094 16 8 0 1.301859 1.346218 -0.327895 17 8 0 3.182329 -0.524516 -0.078576 18 1 0 1.080660 -0.664051 1.869287 19 1 0 0.047685 2.754540 0.338312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480571 0.000000 3 C 2.473987 1.411792 0.000000 4 C 2.773424 2.482115 1.503006 0.000000 5 H 2.757651 2.163804 3.423506 4.642344 0.000000 6 H 1.102470 2.178500 3.431673 3.873266 2.461318 7 C 2.520989 1.401040 2.435092 3.777239 1.087966 8 C 3.762591 2.433904 1.398228 2.545718 3.898385 9 H 2.793123 2.851430 2.189258 1.100957 4.953314 10 C 4.268484 2.798292 2.418589 3.809523 3.412211 11 C 3.784497 2.418598 2.796455 4.286835 2.158927 12 H 4.631218 3.422687 2.161306 2.780698 4.987290 13 H 5.354938 3.886632 3.404810 4.691239 4.308035 14 H 4.665945 3.405626 3.885636 5.373991 2.484107 15 S 1.851498 2.639105 3.013038 2.729875 4.035430 16 O 2.696338 2.869384 2.375614 1.439972 4.830710 17 O 2.638550 3.846111 4.294701 3.732170 5.045564 18 H 1.111053 2.171786 2.846321 2.802567 3.538651 19 H 3.871187 3.437844 2.197562 1.107498 5.562474 6 7 8 9 10 6 H 0.000000 7 C 2.682919 0.000000 8 C 4.601596 2.810485 0.000000 9 H 3.856128 4.207530 3.323442 0.000000 10 C 4.848714 2.426794 1.398627 4.540814 0.000000 11 C 4.066708 1.397115 2.425892 4.890580 1.399438 12 H 5.555008 3.899411 1.088936 3.568489 2.160756 13 H 5.917480 3.410956 2.158102 5.455138 1.088496 14 H 4.759809 2.156466 3.410903 5.968719 2.158887 15 S 2.441824 3.684768 4.211768 3.084761 4.906473 16 O 3.673539 4.125086 3.438030 2.082694 4.514443 17 O 2.912059 4.890369 5.579249 3.745958 6.319470 18 H 1.752450 3.297265 4.194968 2.381601 4.871878 19 H 4.966899 4.612374 2.709042 1.799908 4.088296 11 12 13 14 15 11 C 0.000000 12 H 3.412539 0.000000 13 H 2.159241 2.486606 0.000000 14 H 1.089292 4.309210 2.483760 0.000000 15 S 4.689199 4.861793 5.906763 5.586729 0.000000 16 O 4.791096 3.753566 5.412650 5.821187 1.702328 17 O 6.027203 6.182247 7.339790 6.891667 1.458321 18 H 4.513288 4.946878 5.949268 5.425198 2.489824 19 H 4.862155 2.491771 4.782101 5.930875 3.594694 16 17 18 19 16 O 0.000000 17 O 2.664202 0.000000 18 H 2.986254 2.868911 0.000000 19 H 2.000040 4.555436 3.885574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2110014 0.7344323 0.6058218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0450616700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001226 -0.000473 0.000173 Rot= 1.000000 -0.000229 -0.000270 0.000069 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727487996481E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693172 -0.001487295 0.001072279 2 6 0.000041032 -0.000553740 -0.002135736 3 6 0.000511183 -0.000646901 -0.002314494 4 6 0.001477492 -0.000760806 -0.003839492 5 1 -0.000057604 -0.000052734 0.000013555 6 1 -0.000116780 -0.000378336 0.000382857 7 6 -0.000823221 -0.000043546 -0.000885399 8 6 0.000336808 -0.000573904 -0.000481052 9 1 0.000253803 -0.000019568 0.001910850 10 6 -0.000801424 0.000368592 0.002565495 11 6 -0.001282789 0.000234105 0.002223584 12 1 -0.000101994 0.000070681 0.000020024 13 1 -0.000091426 0.000084618 -0.000008008 14 1 -0.000100477 -0.000094426 -0.000007024 15 16 0.000047885 -0.000797041 0.001037081 16 8 0.002918783 0.000383782 0.001826479 17 8 -0.001331284 0.004760938 0.002046670 18 1 -0.000255334 -0.000590201 -0.003203908 19 1 0.000068520 0.000095783 -0.000223761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760938 RMS 0.001360835 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 = 0.000034516 at pt 23 Maximum DWI gradient std dev = 0.381405410 at pt 28 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26586 NET REACTION COORDINATE UP TO THIS POINT = 5.90474 # 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 0.760935 -1.024331 0.857369 2 6 0 -0.616918 -0.617399 0.506659 3 6 0 -0.881918 0.763248 0.379766 4 6 0 0.274335 1.700085 0.597277 5 1 0 -1.401775 -2.619504 0.258307 6 1 0 0.917382 -2.116828 0.881349 7 6 0 -1.597563 -1.554188 0.153630 8 6 0 -2.122896 1.195004 -0.098362 9 1 0 0.669608 1.669100 1.631187 10 6 0 -3.080373 0.254467 -0.491525 11 6 0 -2.816735 -1.114162 -0.366517 12 1 0 -2.331832 2.259514 -0.196453 13 1 0 -4.036421 0.589030 -0.892124 14 1 0 -3.569746 -1.840548 -0.671702 15 16 0 1.803488 -0.273022 -0.480337 16 8 0 1.310768 1.348292 -0.321308 17 8 0 3.180910 -0.510198 -0.069999 18 1 0 1.096562 -0.671617 1.827116 19 1 0 0.054391 2.750964 0.323493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478874 0.000000 3 C 2.474370 1.411565 0.000000 4 C 2.779724 2.484608 1.503960 0.000000 5 H 2.753319 2.164741 3.424619 4.645761 0.000000 6 H 1.103902 2.177786 3.432769 3.881111 2.453438 7 C 2.517640 1.401381 2.435939 3.780360 1.088204 8 C 3.762359 2.432863 1.398229 2.546711 3.898422 9 H 2.803873 2.854434 2.189487 1.107326 4.956566 10 C 4.267374 2.797344 2.418927 3.811741 3.411693 11 C 3.782286 2.418348 2.797343 4.289942 2.158372 12 H 4.632427 3.422269 2.161733 2.781200 4.987647 13 H 5.355210 3.886523 3.405722 4.694185 4.308078 14 H 4.664660 3.406437 3.887126 5.378043 2.484307 15 S 1.854949 2.636498 3.004170 2.718954 4.040455 16 O 2.705722 2.874968 2.375216 1.428897 4.841203 17 O 2.642088 3.842854 4.281417 3.711979 5.055489 18 H 1.085110 2.163923 2.840430 2.795269 3.535127 19 H 3.877767 3.439488 2.197921 1.108007 5.564763 6 7 8 9 10 6 H 0.000000 7 C 2.677889 0.000000 8 C 4.601233 2.810255 0.000000 9 H 3.867414 4.208661 3.318762 0.000000 10 C 4.846635 2.426146 1.398553 4.535355 0.000000 11 C 4.062775 1.396623 2.426019 4.887940 1.399385 12 H 5.556205 3.899491 1.089246 3.563355 2.160461 13 H 5.916674 3.411013 2.158435 5.447968 1.089238 14 H 4.756323 2.157006 3.411256 5.965990 2.158943 15 S 2.457436 3.689234 4.209215 3.084810 4.912277 16 O 3.688928 4.136224 3.444306 2.079961 4.528525 17 O 2.934260 4.896298 5.571255 3.734971 6.321872 18 H 1.736437 3.292082 4.190065 2.387390 4.866263 19 H 4.975073 4.614341 2.709160 1.805266 4.089437 11 12 13 14 15 11 C 0.000000 12 H 3.412586 0.000000 13 H 2.159805 2.485980 0.000000 14 H 1.089861 4.309152 2.483791 0.000000 15 S 4.697545 4.857489 5.917536 5.600481 0.000000 16 O 4.806454 3.756920 5.430905 5.840452 1.701976 17 O 6.035267 6.170707 7.346704 6.906753 1.456682 18 H 4.507968 4.943708 5.943990 5.420786 2.446009 19 H 4.864019 2.491170 4.783976 5.933528 3.584686 16 17 18 19 16 O 0.000000 17 O 2.648504 0.000000 18 H 2.956626 2.823050 0.000000 19 H 1.990412 4.534880 3.880858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2210151 0.7341010 0.6047974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1537151532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000575 -0.000367 -0.000318 Rot= 1.000000 -0.000020 -0.000273 0.000097 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.730687153388E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899776 -0.003678851 -0.009501242 2 6 -0.001238335 -0.000796403 -0.001862689 3 6 0.000092182 -0.000530974 -0.002085399 4 6 -0.001990242 0.000769627 0.002067168 5 1 -0.000045427 0.000091085 0.000158489 6 1 0.000085151 0.000252367 -0.000482576 7 6 -0.000715264 -0.000014229 -0.000901344 8 6 0.000311205 -0.000374490 -0.000591285 9 1 -0.000663203 0.000276367 -0.000393120 10 6 -0.001149271 0.000613224 0.002511151 11 6 -0.001812363 0.000173244 0.002120017 12 1 -0.000037995 -0.000054671 0.000101092 13 1 0.000312518 -0.000047997 -0.000087759 14 1 0.000177260 0.000049151 -0.000053793 15 16 0.000049120 -0.002201723 -0.001764757 16 8 0.006313512 -0.001333286 -0.001637599 17 8 -0.000024513 0.003916254 0.002426494 18 1 0.001546628 0.002553277 0.009761992 19 1 -0.000311186 0.000338029 0.000215160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009761992 RMS 0.002371568 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 = 0.000098679 at pt 22 Maximum DWI gradient std dev = 0.757366606 at pt 26 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26335 NET REACTION COORDINATE UP TO THIS POINT = 6.16809 # 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 0.762083 -1.030270 0.844292 2 6 0 -0.617972 -0.619631 0.497481 3 6 0 -0.881054 0.761224 0.371304 4 6 0 0.270366 1.700741 0.596165 5 1 0 -1.409643 -2.621311 0.249988 6 1 0 0.904125 -2.126894 0.866406 7 6 0 -1.600921 -1.554582 0.148889 8 6 0 -2.121887 1.194488 -0.101630 9 1 0 0.659611 1.670907 1.625473 10 6 0 -3.086749 0.256078 -0.480385 11 6 0 -2.825712 -1.112693 -0.356557 12 1 0 -2.326870 2.259348 -0.206101 13 1 0 -4.054801 0.594183 -0.852604 14 1 0 -3.593482 -1.836216 -0.636648 15 16 0 1.804730 -0.276932 -0.480480 16 8 0 1.326329 1.347451 -0.323553 17 8 0 3.181311 -0.498334 -0.061812 18 1 0 1.079797 -0.694059 1.864928 19 1 0 0.051220 2.750252 0.314205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481031 0.000000 3 C 2.476504 1.411345 0.000000 4 C 2.785995 2.486565 1.503004 0.000000 5 H 2.756992 2.166730 3.425737 4.649990 0.000000 6 H 1.106006 2.173643 3.431212 3.889147 2.444983 7 C 2.518388 1.400657 2.435290 3.781388 1.088448 8 C 3.763190 2.431403 1.396799 2.542849 3.897596 9 H 2.813734 2.855022 2.184974 1.100853 4.959527 10 C 4.268837 2.796060 2.417775 3.810017 3.409619 11 C 3.784324 2.417976 2.796970 4.290546 2.156172 12 H 4.633200 3.421094 2.160591 2.775123 4.986999 13 H 5.359167 3.886884 3.405660 4.693663 4.307200 14 H 4.670511 3.408810 3.888435 5.381376 2.484280 15 S 1.846523 2.635021 3.002789 2.724817 4.044984 16 O 2.708467 2.885103 2.387264 1.444213 4.854439 17 O 2.637545 3.842144 4.275147 3.707083 5.067654 18 H 1.120571 2.181254 2.862464 2.828428 3.538311 19 H 3.883126 3.440570 2.197414 1.108603 5.567041 6 7 8 9 10 6 H 0.000000 7 C 2.667888 0.000000 8 C 4.596239 2.809191 0.000000 9 H 3.880626 4.206434 3.308563 0.000000 10 C 4.839367 2.425317 1.398223 4.524555 0.000000 11 C 4.054124 1.396730 2.425581 4.881019 1.398931 12 H 5.552362 3.898601 1.089431 3.552464 2.160032 13 H 5.911869 3.411994 2.158816 5.433772 1.090865 14 H 4.751013 2.160251 3.411306 5.958683 2.158447 15 S 2.459177 3.691470 4.210335 3.088756 4.920434 16 O 3.696665 4.148951 3.458734 2.085147 4.548731 17 O 2.949470 4.902020 5.566968 3.729813 6.327157 18 H 1.755256 3.297202 4.205323 2.413909 4.874768 19 H 4.981860 4.613946 2.704758 1.804037 4.086457 11 12 13 14 15 11 C 0.000000 12 H 3.412058 0.000000 13 H 2.161052 2.485254 0.000000 14 H 1.091516 4.308518 2.483202 0.000000 15 S 4.706893 4.855731 5.935606 5.621071 0.000000 16 O 4.826266 3.767123 5.459292 5.868416 1.700622 17 O 6.045547 6.161630 7.360724 6.929515 1.455773 18 H 4.512566 4.961568 5.950516 5.422356 2.490072 19 H 4.863024 2.483348 4.782205 5.934953 3.587501 16 17 18 19 16 O 0.000000 17 O 2.629902 0.000000 18 H 3.002997 2.857795 0.000000 19 H 2.000122 4.526827 3.914842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2276106 0.7324589 0.6031450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9531464742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001418 -0.000963 -0.000124 Rot= 1.000000 0.000058 -0.000357 0.000253 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.735269041546E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056008 -0.001068416 0.006035558 2 6 0.001161579 -0.000955672 -0.001850893 3 6 0.001629296 -0.000403498 -0.001918947 4 6 0.003115604 -0.000936938 -0.005838755 5 1 0.000329002 0.000257942 0.000221461 6 1 0.001140478 0.001757533 -0.000764129 7 6 -0.001417365 -0.000611087 -0.000887924 8 6 -0.000547704 0.000367339 -0.001115782 9 1 0.000622744 0.000186035 0.001719086 10 6 -0.002640128 0.000816571 0.003007335 11 6 -0.002982078 0.000030896 0.002761265 12 1 -0.000169106 -0.000028226 0.000284716 13 1 0.001273538 -0.000367582 -0.000650543 14 1 0.001230902 0.000357620 -0.000479456 15 16 -0.000077182 -0.001728020 -0.000691159 16 8 -0.001694307 0.001079492 0.004403172 17 8 0.001779278 0.003042929 0.002628229 18 1 -0.001848987 -0.001435108 -0.007139396 19 1 0.000150443 -0.000361810 0.000276160 ------------------------------------------------------------------- Cartesian Forces: Max 0.007139396 RMS 0.002091096 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 = 0.000152719 at pt 23 Maximum DWI gradient std dev = 0.792771528 at pt 25 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25949 NET REACTION COORDINATE UP TO THIS POINT = 6.42757 # 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 0.754291 -1.036937 0.845968 2 6 0 -0.619499 -0.625168 0.488206 3 6 0 -0.875929 0.758613 0.359661 4 6 0 0.277621 1.698835 0.581820 5 1 0 -1.417954 -2.622830 0.251844 6 1 0 0.929100 -2.122402 0.831074 7 6 0 -1.608252 -1.556660 0.147830 8 6 0 -2.121430 1.195551 -0.101272 9 1 0 0.651157 1.680149 1.624561 10 6 0 -3.094302 0.259440 -0.467693 11 6 0 -2.837405 -1.110329 -0.344570 12 1 0 -2.325404 2.260844 -0.201418 13 1 0 -4.055582 0.599788 -0.845451 14 1 0 -3.602255 -1.832299 -0.626157 15 16 0 1.808329 -0.281064 -0.487379 16 8 0 1.329437 1.346765 -0.313859 17 8 0 3.185195 -0.483855 -0.053637 18 1 0 1.064897 -0.696716 1.849834 19 1 0 0.051941 2.748525 0.302648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478123 0.000000 3 C 2.473482 1.413199 0.000000 4 C 2.789522 2.492905 1.504675 0.000000 5 H 2.754395 2.164267 3.426306 4.654100 0.000000 6 H 1.099552 2.181153 3.432289 3.884380 2.468724 7 C 2.517761 1.400416 2.437552 3.787230 1.088003 8 C 3.761787 2.432756 1.398087 2.544672 3.898667 9 H 2.828321 2.867116 2.186593 1.107785 4.968018 10 C 4.268251 2.796591 2.419683 3.813555 3.411064 11 C 3.784581 2.418265 2.799335 4.295694 2.158290 12 H 4.632159 3.422683 2.161593 2.775798 4.987904 13 H 5.354871 3.884047 3.404073 4.692723 4.306554 14 H 4.666825 3.405261 3.888125 5.383452 2.483344 15 S 1.860149 2.639038 3.000608 2.721443 4.054531 16 O 2.712568 2.886205 2.379746 1.425661 4.860644 17 O 2.650374 3.845681 4.266998 3.690790 5.085028 18 H 1.104524 2.167104 2.846999 2.822468 3.525342 19 H 3.888215 3.444861 2.196347 1.109377 5.569078 6 7 8 9 10 6 H 0.000000 7 C 2.687944 0.000000 8 C 4.602588 2.810706 0.000000 9 H 3.894389 4.214569 3.301601 0.000000 10 C 4.852601 2.425991 1.398946 4.519336 0.000000 11 C 4.073450 1.397315 2.426705 4.882039 1.399079 12 H 5.556139 3.899951 1.089258 3.539960 2.160492 13 H 5.921833 3.409736 2.156311 5.424161 1.087473 14 H 4.768738 2.156637 3.411191 5.957729 2.158356 15 S 2.429380 3.701846 4.215742 3.105752 4.932375 16 O 3.675087 4.156086 3.460714 2.080547 4.558005 17 O 2.925322 4.916160 5.566233 3.731033 6.336877 18 H 1.757525 3.283603 4.188098 2.423100 4.856347 19 H 4.977407 4.616798 2.701559 1.802204 4.085072 11 12 13 14 15 11 C 0.000000 12 H 3.412835 0.000000 13 H 2.158549 2.483425 0.000000 14 H 1.088819 4.308663 2.483676 0.000000 15 S 4.721327 4.861155 5.940503 5.630276 0.000000 16 O 4.837440 3.769091 5.462508 5.875846 1.705660 17 O 6.062081 6.158078 7.364109 6.943743 1.457744 18 H 4.496048 4.944587 5.929990 5.403924 2.487574 19 H 4.863945 2.478646 4.775661 5.932940 3.589910 16 17 18 19 16 O 0.000000 17 O 2.619681 0.000000 18 H 2.987869 2.857302 0.000000 19 H 1.994244 4.515806 3.910185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2344169 0.7305458 0.6013608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9436241065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000867 -0.000234 -0.001460 Rot= 1.000000 0.000103 -0.000479 0.000181 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740293052376E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003066535 0.000756830 -0.005654292 2 6 -0.000709528 0.000581010 -0.001714463 3 6 -0.000844208 -0.001272457 -0.001666632 4 6 -0.003503938 0.000056861 0.002884198 5 1 0.000107578 0.000000746 0.000035181 6 1 -0.001067189 -0.001819583 0.001747568 7 6 -0.001360468 0.000182664 -0.000261921 8 6 0.000631491 -0.000623428 -0.000257629 9 1 -0.000068333 -0.000186102 -0.000602250 10 6 -0.000361550 0.000266612 0.002357403 11 6 -0.001156816 0.000672908 0.002072819 12 1 -0.000067631 -0.000054743 0.000067564 13 1 -0.000542928 0.000139863 -0.000472301 14 1 -0.000121244 -0.000257097 -0.000370195 15 16 -0.000436552 0.000514308 0.004507569 16 8 0.006167567 -0.001001316 -0.003361464 17 8 -0.000348354 0.002588403 0.001327163 18 1 0.000239730 -0.000310972 -0.000356048 19 1 0.000375837 -0.000234509 -0.000282271 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167567 RMS 0.001752340 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 = 0.000092730 at pt 22 Maximum DWI gradient std dev = 0.631479971 at pt 26 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25922 NET REACTION COORDINATE UP TO THIS POINT = 6.68679 # 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 0.760762 -1.040468 0.821782 2 6 0 -0.620413 -0.627209 0.478198 3 6 0 -0.877665 0.754388 0.352538 4 6 0 0.269495 1.697672 0.583412 5 1 0 -1.428163 -2.623720 0.252421 6 1 0 0.920761 -2.133115 0.817831 7 6 0 -1.614871 -1.556876 0.148105 8 6 0 -2.122240 1.194590 -0.103241 9 1 0 0.640810 1.683676 1.622290 10 6 0 -3.101532 0.261257 -0.457590 11 6 0 -2.847421 -1.108380 -0.333379 12 1 0 -2.324693 2.260556 -0.201344 13 1 0 -4.068017 0.605260 -0.822858 14 1 0 -3.621842 -1.828010 -0.599447 15 16 0 1.808230 -0.282266 -0.478857 16 8 0 1.345217 1.348826 -0.319990 17 8 0 3.187076 -0.473878 -0.046665 18 1 0 1.069202 -0.706144 1.825683 19 1 0 0.052066 2.742380 0.284720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482052 0.000000 3 C 2.475105 1.410950 0.000000 4 C 2.792056 2.491601 1.503017 0.000000 5 H 2.760843 2.165523 3.424133 4.654677 0.000000 6 H 1.104306 2.181358 3.433440 3.892818 2.465324 7 C 2.522727 1.400782 2.434586 3.785817 1.088070 8 C 3.763357 2.431565 1.396596 2.538697 3.897144 9 H 2.841859 2.870508 2.186690 1.103330 4.971001 10 C 4.271838 2.796609 2.417659 3.809304 3.409893 11 C 3.789195 2.418625 2.796485 4.292971 2.157246 12 H 4.632880 3.421335 2.160837 2.768120 4.986563 13 H 5.360072 3.885576 3.403255 4.688814 4.307129 14 H 4.674113 3.407611 3.886587 5.382572 2.484162 15 S 1.834045 2.633106 2.996647 2.723283 4.060962 16 O 2.711818 2.899227 2.397259 1.447414 4.878566 17 O 2.638602 3.846552 4.264987 3.691193 5.100167 18 H 1.102146 2.162579 2.844926 2.821541 3.519813 19 H 3.885952 3.441481 2.195703 1.108110 5.566610 6 7 8 9 10 6 H 0.000000 7 C 2.685147 0.000000 8 C 4.602375 2.809122 0.000000 9 H 3.910680 4.214558 3.294102 0.000000 10 C 4.851655 2.425415 1.398459 4.511575 0.000000 11 C 4.071187 1.397195 2.425391 4.877291 1.398537 12 H 5.556621 3.898557 1.089447 3.528830 2.160171 13 H 5.922707 3.411089 2.156666 5.414313 1.088968 14 H 4.768333 2.158767 3.410445 5.953004 2.157749 15 S 2.427889 3.706121 4.215541 3.105256 4.939801 16 O 3.687643 4.174247 3.477647 2.093028 4.579882 17 O 2.938810 4.926410 5.565593 3.731477 6.344752 18 H 1.753297 3.277540 4.185552 2.436416 4.852240 19 H 4.980892 4.613128 2.696994 1.804596 4.080708 11 12 13 14 15 11 C 0.000000 12 H 3.411804 0.000000 13 H 2.160094 2.483036 0.000000 14 H 1.090131 4.307836 2.483905 0.000000 15 S 4.730614 4.860453 5.952841 5.647083 0.000000 16 O 4.859656 3.783328 5.487155 5.902716 1.702961 17 O 6.074533 6.154726 7.375865 6.964237 1.457642 18 H 4.490354 4.942537 5.926683 5.398679 2.456978 19 H 4.859776 2.473337 4.771698 5.930245 3.579894 16 17 18 19 16 O 0.000000 17 O 2.605647 0.000000 18 H 2.983789 2.836375 0.000000 19 H 1.994970 4.503600 3.911706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2478365 0.7289534 0.5994596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8933994886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001954 0.000260 0.000250 Rot= 1.000000 0.000003 -0.000348 0.000060 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743117786110E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003551792 -0.002375514 -0.000006245 2 6 0.000421368 -0.001602263 -0.002137951 3 6 0.001810512 0.000503337 -0.001286010 4 6 0.005077642 -0.001088932 -0.007016399 5 1 0.000295436 0.000045210 0.000011633 6 1 -0.000553711 0.000027308 0.000750290 7 6 -0.000954531 -0.000148864 -0.000244109 8 6 -0.001161893 0.000052528 -0.000178861 9 1 0.000665624 -0.000338180 0.000133853 10 6 -0.001322475 0.000877984 0.001933430 11 6 -0.001869427 0.000015319 0.002431772 12 1 -0.000024467 -0.000041294 -0.000089553 13 1 0.000130576 -0.000193974 -0.000468842 14 1 0.000562465 -0.000047304 -0.000450329 15 16 0.004379477 0.001764078 -0.005396016 16 8 -0.004832677 0.000578027 0.006577417 17 8 0.000763385 0.001991437 0.002471233 18 1 0.000409668 -0.000237307 0.002363412 19 1 -0.000245180 0.000218405 0.000601279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007016399 RMS 0.002146549 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 = 0.000119142 at pt 22 Maximum DWI gradient std dev = 0.753908885 at pt 24 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25592 NET REACTION COORDINATE UP TO THIS POINT = 6.94271 # 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 0.751823 -1.054317 0.821709 2 6 0 -0.619841 -0.628998 0.468609 3 6 0 -0.873436 0.753828 0.342281 4 6 0 0.278362 1.695269 0.567905 5 1 0 -1.437327 -2.623814 0.254812 6 1 0 0.888922 -2.154266 0.810233 7 6 0 -1.619872 -1.556729 0.146444 8 6 0 -2.123482 1.194768 -0.103243 9 1 0 0.635190 1.687489 1.615953 10 6 0 -3.108775 0.263756 -0.446398 11 6 0 -2.857137 -1.106528 -0.321020 12 1 0 -2.325463 2.260651 -0.200987 13 1 0 -4.082714 0.609161 -0.793511 14 1 0 -3.642437 -1.824275 -0.563620 15 16 0 1.814777 -0.278249 -0.484761 16 8 0 1.337606 1.346666 -0.307386 17 8 0 3.187433 -0.465400 -0.036979 18 1 0 1.066468 -0.747250 1.837838 19 1 0 0.051754 2.739826 0.269063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.478046 1.411551 0.000000 4 C 2.801572 2.493761 1.504612 0.000000 5 H 2.752648 2.166399 3.425506 4.657906 0.000000 6 H 1.108519 2.172445 3.432477 3.905179 2.437293 7 C 2.516613 1.401619 2.436020 3.788986 1.087997 8 C 3.765807 2.431886 1.398404 2.543580 3.896226 9 H 2.856909 2.873606 2.184013 1.107154 4.973466 10 C 4.271959 2.798042 2.420522 3.814544 3.409325 11 C 3.785915 2.420133 2.799279 4.297861 2.156293 12 H 4.637307 3.421634 2.161952 2.773222 4.985433 13 H 5.361795 3.888119 3.407406 4.695963 4.306876 14 H 4.671348 3.410318 3.890326 5.388896 2.484271 15 S 1.854459 2.638050 2.995942 2.713567 4.077355 16 O 2.717116 2.887389 2.379544 1.417623 4.876580 17 O 2.648842 3.844180 4.256878 3.673835 5.111976 18 H 1.107164 2.175411 2.872830 2.863518 3.506630 19 H 3.897568 3.440905 2.192150 1.109845 5.566524 6 7 8 9 10 6 H 0.000000 7 C 2.663027 0.000000 8 C 4.596199 2.808327 0.000000 9 H 3.933529 4.215413 3.287656 0.000000 10 C 4.838133 2.425378 1.398335 4.505284 0.000000 11 C 4.050981 1.397150 2.425209 4.873884 1.398828 12 H 5.553947 3.897558 1.089246 3.520689 2.159027 13 H 5.909796 3.411771 2.158239 5.406193 1.090114 14 H 4.746533 2.160217 3.410834 5.948202 2.158334 15 S 2.460418 3.718837 4.221992 3.109429 4.953444 16 O 3.702285 4.169213 3.470429 2.075760 4.578463 17 O 2.975431 4.933034 5.564743 3.725729 6.351498 18 H 1.751340 3.276049 4.208920 2.482577 4.865442 19 H 4.994582 4.611914 2.693969 1.806079 4.078204 11 12 13 14 15 11 C 0.000000 12 H 3.411009 0.000000 13 H 2.160758 2.483230 0.000000 14 H 1.091197 4.307266 2.483607 0.000000 15 S 4.747593 4.864990 5.971869 5.672530 0.000000 16 O 4.859446 3.776872 5.491821 5.909429 1.702792 17 O 6.085109 6.152258 7.387967 6.983625 1.455925 18 H 4.492708 4.970862 5.939522 5.394513 2.484833 19 H 4.858424 2.470165 4.771019 5.930550 3.575650 16 17 18 19 16 O 0.000000 17 O 2.603567 0.000000 18 H 3.009981 2.844797 0.000000 19 H 1.981566 4.494398 3.956058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2540357 0.7276023 0.5979995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8778190920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.003250 -0.000504 0.001045 Rot= 1.000000 -0.000104 -0.000494 0.000190 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745507249720E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422607 -0.002878896 -0.002530069 2 6 -0.001245074 -0.000222026 -0.001205640 3 6 -0.001334334 -0.001014504 -0.001534570 4 6 -0.006692250 0.001857821 0.004270730 5 1 0.000416053 0.000047662 -0.000127970 6 1 0.000901739 0.002701702 -0.000299406 7 6 -0.001623133 0.000346375 -0.000099415 8 6 0.000376122 -0.000262314 -0.000137660 9 1 0.000077438 -0.000079472 -0.000160631 10 6 -0.001595945 0.000803347 0.002545190 11 6 -0.002155953 -0.000030501 0.002796409 12 1 0.000078750 0.000030571 -0.000023230 13 1 0.000854326 -0.000300399 -0.000602477 14 1 0.001234058 0.000251588 -0.000868702 15 16 -0.000522032 -0.002172872 0.002477777 16 8 0.008897292 -0.001933629 -0.005607429 17 8 0.001575241 0.001774936 0.002076933 18 1 -0.000623094 0.000487036 -0.001628997 19 1 -0.000041809 0.000593576 0.000659157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008897292 RMS 0.002168330 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= -0.0049131905 Current lowest Hessian eigenvalue = 0.0000105166 Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000155474 at pt 25 Maximum DWI gradient std dev = 1.185468971 at pt 24 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25335 NET REACTION COORDINATE UP TO THIS POINT = 7.19606 # 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 0.750212 -1.057674 0.805089 2 6 0 -0.625498 -0.631748 0.461247 3 6 0 -0.876784 0.751501 0.336650 4 6 0 0.273005 1.693455 0.564396 5 1 0 -1.441317 -2.623965 0.249213 6 1 0 0.896148 -2.151337 0.792036 7 6 0 -1.629750 -1.557297 0.147640 8 6 0 -2.129581 1.195321 -0.099249 9 1 0 0.633800 1.681628 1.609394 10 6 0 -3.120767 0.266389 -0.431444 11 6 0 -2.870001 -1.104853 -0.309385 12 1 0 -2.327921 2.261884 -0.198086 13 1 0 -4.088805 0.611625 -0.787296 14 1 0 -3.644784 -1.822338 -0.568121 15 16 0 1.819909 -0.284507 -0.486967 16 8 0 1.355550 1.343343 -0.316188 17 8 0 3.194555 -0.454827 -0.024322 18 1 0 1.061119 -0.748806 1.820977 19 1 0 0.053783 2.739245 0.267791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480615 0.000000 3 C 2.477835 1.411399 0.000000 4 C 2.802565 2.494898 1.503715 0.000000 5 H 2.750466 2.163202 3.423465 4.656002 0.000000 6 H 1.103434 2.175771 3.431783 3.901609 2.445766 7 C 2.519144 1.401254 2.435823 3.789664 1.087936 8 C 3.766566 2.431996 1.398744 2.541846 3.896418 9 H 2.857312 2.873288 2.183318 1.105593 4.969339 10 C 4.273949 2.798198 2.420902 3.813909 3.411450 11 C 3.788169 2.419813 2.799344 4.297965 2.158905 12 H 4.636888 3.421413 2.161712 2.769351 4.985745 13 H 5.360815 3.885786 3.405863 4.692847 4.307271 14 H 4.667591 3.404877 3.886526 5.384465 2.483124 15 S 1.847011 2.645696 3.003966 2.722244 4.080517 16 O 2.718194 2.903437 2.399956 1.438719 4.886888 17 O 2.650690 3.854852 4.261611 3.673848 5.125552 18 H 1.106386 2.169619 2.865242 2.857405 3.499835 19 H 3.897473 3.444190 2.195865 1.108923 5.567737 6 7 8 9 10 6 H 0.000000 7 C 2.673629 0.000000 8 C 4.598864 2.808504 0.000000 9 H 3.927916 4.213196 3.285153 0.000000 10 C 4.845401 2.425758 1.398470 4.501633 0.000000 11 C 4.061051 1.397068 2.425527 4.870607 1.399316 12 H 5.554411 3.897834 1.089341 3.517879 2.159875 13 H 5.914221 3.409586 2.157005 5.402965 1.087620 14 H 4.751666 2.154744 3.409098 5.943537 2.157790 15 S 2.444226 3.731337 4.235409 3.109224 4.971605 16 O 3.694861 4.188182 3.495013 2.084041 4.605489 17 O 2.971071 4.951660 5.574498 3.713615 6.369395 18 H 1.747291 3.270243 4.200888 2.476768 4.857179 19 H 4.990211 4.616167 2.699166 1.804127 4.084326 11 12 13 14 15 11 C 0.000000 12 H 3.411913 0.000000 13 H 2.158744 2.484197 0.000000 14 H 1.087206 4.307194 2.483822 0.000000 15 S 4.764427 4.875660 5.983825 5.677533 0.000000 16 O 4.883543 3.798108 5.513471 5.923542 1.701379 17 O 6.105951 6.156984 7.400459 6.995881 1.460377 18 H 4.485411 4.962505 5.930900 5.385701 2.473448 19 H 4.864025 2.473344 4.775041 5.931795 3.582170 16 17 18 19 16 O 0.000000 17 O 2.588540 0.000000 18 H 3.005204 2.836036 0.000000 19 H 1.996040 4.489084 3.948875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2634841 0.7234001 0.5947944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6253861152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001548 -0.001727 -0.001310 Rot= 1.000000 0.000070 -0.000495 0.000294 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751427886451E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076309 -0.000826483 -0.001299321 2 6 0.000224469 -0.000126381 -0.001382307 3 6 0.000004226 -0.000082037 -0.001609144 4 6 0.002015118 -0.001039070 -0.002769379 5 1 -0.000096748 -0.000117761 -0.000070486 6 1 0.000228740 -0.000017729 -0.000128784 7 6 -0.000822407 0.000361845 -0.000031353 8 6 0.000312494 -0.000425972 0.000274065 9 1 0.000323616 -0.000194743 -0.000050591 10 6 0.000118597 0.000220136 0.001539868 11 6 -0.000149780 0.000887011 0.001815283 12 1 -0.000033889 -0.000029916 -0.000034128 13 1 -0.000514872 0.000188397 -0.000223466 14 1 -0.000849660 -0.000747306 -0.000396412 15 16 0.003775009 -0.000270965 0.001131634 16 8 -0.002648956 0.000773161 0.002275365 17 8 -0.001624834 0.001290078 0.001230935 18 1 -0.000331319 0.000351948 -0.000376623 19 1 0.000146506 -0.000194211 0.000104845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775009 RMS 0.001060923 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 = 0.000048305 at pt 24 Maximum DWI gradient std dev = 0.488247039 at pt 28 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 7.46059 # 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 0.749787 -1.062523 0.790867 2 6 0 -0.625223 -0.635825 0.446244 3 6 0 -0.873958 0.748324 0.323533 4 6 0 0.277199 1.687336 0.557614 5 1 0 -1.449906 -2.626178 0.243437 6 1 0 0.903126 -2.153495 0.770304 7 6 0 -1.635854 -1.558393 0.145196 8 6 0 -2.127930 1.194932 -0.100966 9 1 0 0.631565 1.669812 1.605307 10 6 0 -3.126770 0.268769 -0.419815 11 6 0 -2.880614 -1.102721 -0.297185 12 1 0 -2.325147 2.261779 -0.200579 13 1 0 -4.099872 0.617362 -0.766231 14 1 0 -3.662517 -1.820055 -0.549627 15 16 0 1.828605 -0.281006 -0.484825 16 8 0 1.353105 1.343718 -0.315414 17 8 0 3.193074 -0.450803 -0.010218 18 1 0 1.048139 -0.751470 1.810115 19 1 0 0.058067 2.735742 0.271394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480368 0.000000 3 C 2.476715 1.411664 0.000000 4 C 2.799906 2.494763 1.503895 0.000000 5 H 2.753788 2.163964 3.424237 4.657038 0.000000 6 H 1.101887 2.178116 3.431937 3.897308 2.457189 7 C 2.520727 1.401120 2.435823 3.790068 1.088299 8 C 3.764668 2.430892 1.397177 2.541817 3.896051 9 H 2.853585 2.870349 2.181441 1.106139 4.964146 10 C 4.273849 2.797514 2.420269 3.815063 3.410644 11 C 3.790157 2.420221 2.799702 4.299638 2.158731 12 H 4.635642 3.421145 2.161293 2.770748 4.985512 13 H 5.363373 3.887642 3.407530 4.696399 4.308399 14 H 4.673244 3.408712 3.890378 5.389725 2.484841 15 S 1.844453 2.648406 3.002800 2.714389 4.096197 16 O 2.716220 2.900430 2.392187 1.427525 4.891754 17 O 2.643027 3.849933 4.253240 3.660110 5.133601 18 H 1.106631 2.161864 2.855480 2.847961 3.494171 19 H 3.895529 3.444549 2.195727 1.108646 5.570005 6 7 8 9 10 6 H 0.000000 7 C 2.681665 0.000000 8 C 4.599824 2.807763 0.000000 9 H 3.922837 4.206474 3.278978 0.000000 10 C 4.850135 2.424992 1.398972 4.493231 0.000000 11 C 4.069441 1.397414 2.425746 4.862286 1.398791 12 H 5.555089 3.897230 1.089487 3.514797 2.159342 13 H 5.921873 3.411157 2.159796 5.396142 1.090161 14 H 4.764294 2.158381 3.412682 5.938186 2.160338 15 S 2.436817 3.745813 4.240272 3.099556 4.986202 16 O 3.689413 4.191454 3.490806 2.077529 4.608220 17 O 2.958418 4.956759 5.570437 3.697061 6.373852 18 H 1.751545 3.259892 4.186660 2.465378 4.841832 19 H 4.986750 4.617888 2.700246 1.801231 4.087409 11 12 13 14 15 11 C 0.000000 12 H 3.411413 0.000000 13 H 2.159926 2.484697 0.000000 14 H 1.090718 4.309497 2.485800 0.000000 15 S 4.784053 4.878545 6.002757 5.703095 0.000000 16 O 4.889762 3.792830 5.519582 5.934710 1.701331 17 O 6.115312 6.151837 7.409427 7.011772 1.454600 18 H 4.472045 4.949911 5.917202 5.375921 2.469253 19 H 4.867538 2.475299 4.780445 5.939032 3.578748 16 17 18 19 16 O 0.000000 17 O 2.588231 0.000000 18 H 3.000116 2.829269 0.000000 19 H 1.989773 4.479023 3.938090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2774017 0.7221473 0.5933910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7418550585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000349 -0.000302 -0.000556 Rot= 1.000000 -0.000366 -0.000083 0.000084 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754477226120E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366205 -0.000005216 -0.000911371 2 6 -0.000609240 -0.000679057 -0.001313434 3 6 -0.000287578 -0.000545988 -0.000653837 4 6 -0.001915672 0.000608154 0.000786267 5 1 -0.000043289 0.000111430 0.000056715 6 1 -0.000180960 -0.000717760 0.000265328 7 6 -0.000597662 0.000117796 -0.000308687 8 6 -0.000915508 -0.000070528 -0.000123560 9 1 0.000199757 -0.000151251 0.000342132 10 6 -0.001011537 0.000435725 0.001063299 11 6 -0.000943522 0.000039222 0.000946408 12 1 0.000056979 -0.000039225 0.000004414 13 1 0.000685364 -0.000127455 0.000204304 14 1 0.000444057 0.000426358 0.000262815 15 16 -0.000240287 0.000009324 -0.001623736 16 8 0.002476684 -0.000318785 -0.001701926 17 8 0.003318549 0.000886487 0.002792596 18 1 0.000116388 -0.000297856 -0.000007520 19 1 -0.000186316 0.000318625 -0.000080208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318549 RMS 0.000916794 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 = 0.000027090 at pt 24 Maximum DWI gradient std dev = 0.444696631 at pt 28 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26613 NET REACTION COORDINATE UP TO THIS POINT = 7.72672 # 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 0.747348 -1.068500 0.779686 2 6 0 -0.627030 -0.638279 0.436043 3 6 0 -0.875419 0.746042 0.316848 4 6 0 0.273793 1.685177 0.555594 5 1 0 -1.458507 -2.626345 0.241354 6 1 0 0.894778 -2.161955 0.758824 7 6 0 -1.641618 -1.558115 0.142963 8 6 0 -2.131100 1.195852 -0.100225 9 1 0 0.628411 1.660673 1.603692 10 6 0 -3.133225 0.271949 -0.411102 11 6 0 -2.889127 -1.099635 -0.287776 12 1 0 -2.324471 2.263155 -0.200877 13 1 0 -4.104324 0.622130 -0.755026 14 1 0 -3.675119 -1.815055 -0.531414 15 16 0 1.834699 -0.284079 -0.487202 16 8 0 1.358580 1.339881 -0.317794 17 8 0 3.203615 -0.434539 0.007065 18 1 0 1.046244 -0.763725 1.800284 19 1 0 0.058612 2.734510 0.270086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480572 0.000000 3 C 2.477933 1.411471 0.000000 4 C 2.803071 2.494839 1.503217 0.000000 5 H 2.753630 2.163715 3.423257 4.657126 0.000000 6 H 1.103546 2.177538 3.432985 3.902223 2.453850 7 C 2.520376 1.400494 2.434427 3.789195 1.088268 8 C 3.766562 2.431840 1.397502 2.540284 3.895927 9 H 2.853334 2.867877 2.180372 1.106735 4.958802 10 C 4.274766 2.797710 2.419166 3.813067 3.410350 11 C 3.790039 2.419473 2.797698 4.297733 2.158123 12 H 4.636540 3.421300 2.160885 2.767179 4.985245 13 H 5.362116 3.885724 3.404423 4.692089 4.306473 14 H 4.672745 3.407583 3.888070 5.387682 2.483693 15 S 1.844629 2.652913 3.008718 2.720628 4.106362 16 O 2.716315 2.902418 2.397116 1.434852 4.896894 17 O 2.651811 3.859971 4.257729 3.657586 5.156965 18 H 1.106276 2.162576 2.858805 2.853603 3.489039 19 H 3.898324 3.445773 2.197408 1.108566 5.571466 6 7 8 9 10 6 H 0.000000 7 C 2.679032 0.000000 8 C 4.600953 2.807680 0.000000 9 H 3.923931 4.200875 3.276322 0.000000 10 C 4.849476 2.425080 1.398033 4.487522 0.000000 11 C 4.067165 1.397146 2.424674 4.854897 1.398584 12 H 5.555735 3.897001 1.089339 3.512686 2.159439 13 H 5.918943 3.409512 2.156742 5.388961 1.088092 14 H 4.761198 2.157760 3.411082 5.929564 2.159562 15 S 2.441813 3.755670 4.250589 3.099843 4.999523 16 O 3.692841 4.196649 3.499420 2.080424 4.617954 17 O 2.979906 4.975658 5.579325 3.683858 6.389799 18 H 1.750037 3.256128 4.188960 2.467982 4.840538 19 H 4.991333 4.618827 2.701747 1.804522 4.088526 11 12 13 14 15 11 C 0.000000 12 H 3.410974 0.000000 13 H 2.158588 2.483530 0.000000 14 H 1.090398 4.308747 2.484771 0.000000 15 S 4.797858 4.885599 6.013729 5.718736 0.000000 16 O 4.898485 3.798811 5.527174 5.944525 1.700774 17 O 6.136024 6.154716 7.423160 7.036531 1.463171 18 H 4.467659 4.952612 5.914267 5.369672 2.466640 19 H 4.868372 2.474483 4.779439 5.939839 3.583273 16 17 18 19 16 O 0.000000 17 O 2.580359 0.000000 18 H 3.001494 2.824580 0.000000 19 H 1.995121 4.472482 3.943928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2865303 0.7190003 0.5910930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5688910592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000221 -0.000046 0.000068 Rot= 1.000000 -0.000167 -0.000013 0.000033 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757076350043E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132205 -0.000707447 -0.001358567 2 6 -0.000048064 -0.000179311 -0.000760846 3 6 0.000023973 0.000025920 -0.000520883 4 6 0.001541754 -0.001018241 -0.001362488 5 1 0.000025678 0.000044331 -0.000018996 6 1 -0.000013478 0.000084753 -0.000077560 7 6 -0.000919952 -0.000383389 -0.000211832 8 6 0.000064071 0.000173223 -0.000047284 9 1 0.000099625 0.000135673 -0.000095629 10 6 -0.000706667 0.000127895 0.000811052 11 6 -0.001047169 -0.000263591 0.000723360 12 1 -0.000081887 0.000036778 0.000077809 13 1 -0.000446174 0.000117493 0.000057653 14 1 0.000302725 0.000265512 0.000177717 15 16 0.005933666 -0.000015496 0.001591277 16 8 -0.001203746 0.000844431 0.000403527 17 8 -0.003701687 0.000927793 0.000408613 18 1 0.000019435 -0.000080644 0.000280910 19 1 0.000025692 -0.000135684 -0.000077832 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933666 RMS 0.001090967 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 = 0.000021946 at pt 24 Maximum DWI gradient std dev = 0.453115537 at pt 29 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26413 NET REACTION COORDINATE UP TO THIS POINT = 7.99085 # 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 0.745435 -1.077058 0.765702 2 6 0 -0.628787 -0.641895 0.426108 3 6 0 -0.875614 0.743383 0.309439 4 6 0 0.276424 1.680834 0.546908 5 1 0 -1.467948 -2.627865 0.239076 6 1 0 0.893434 -2.170640 0.722887 7 6 0 -1.648421 -1.559343 0.141710 8 6 0 -2.133223 1.195466 -0.098364 9 1 0 0.627551 1.657105 1.594980 10 6 0 -3.140766 0.274141 -0.399629 11 6 0 -2.898133 -1.098041 -0.277945 12 1 0 -2.327155 2.263300 -0.193941 13 1 0 -4.117666 0.627885 -0.728936 14 1 0 -3.688179 -1.810700 -0.511074 15 16 0 1.845949 -0.276916 -0.484329 16 8 0 1.361980 1.344712 -0.321874 17 8 0 3.197530 -0.438555 0.018534 18 1 0 1.039658 -0.788328 1.793721 19 1 0 0.059233 2.730756 0.262437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480938 0.000000 3 C 2.479916 1.411925 0.000000 4 C 2.806031 2.495811 1.504127 0.000000 5 H 2.753434 2.164081 3.423613 4.658592 0.000000 6 H 1.104381 2.177681 3.433948 3.904552 2.453416 7 C 2.520419 1.400801 2.434730 3.790509 1.088022 8 C 3.767977 2.431932 1.397234 2.541329 3.895423 9 H 2.859589 2.868807 2.178763 1.105581 4.958887 10 C 4.276248 2.798392 2.419479 3.814696 3.409971 11 C 3.790149 2.419440 2.797579 4.298877 2.157106 12 H 4.638935 3.421852 2.161136 2.768889 4.984901 13 H 5.365681 3.888283 3.406239 4.695158 4.307896 14 H 4.671758 3.406507 3.886786 5.387784 2.481917 15 S 1.847685 2.662034 3.012969 2.712866 4.127008 16 O 2.725421 2.910196 2.401453 1.430452 4.909636 17 O 2.641726 3.853332 4.251129 3.647444 5.158333 18 H 1.107590 2.162295 2.866618 2.869465 3.476911 19 H 3.901743 3.446003 2.196770 1.109249 5.572042 6 7 8 9 10 6 H 0.000000 7 C 2.678148 0.000000 8 C 4.600628 2.807426 0.000000 9 H 3.934828 4.199712 3.271452 0.000000 10 C 4.848893 2.425242 1.398122 4.482329 0.000000 11 C 4.065479 1.396671 2.424359 4.850684 1.398771 12 H 5.556311 3.896914 1.089502 3.506850 2.158941 13 H 5.920359 3.411621 2.158190 5.383026 1.089914 14 H 4.758508 2.156367 3.409583 5.923400 2.158388 15 S 2.439437 3.774542 4.260362 3.090058 5.017785 16 O 3.697129 4.208439 3.505520 2.076368 4.628919 17 O 2.967338 4.975398 5.576792 3.671752 6.391932 18 H 1.754667 3.247981 4.193161 2.487865 4.838964 19 H 4.993154 4.619048 2.700769 1.803160 4.088188 11 12 13 14 15 11 C 0.000000 12 H 3.410526 0.000000 13 H 2.160897 2.483291 0.000000 14 H 1.089221 4.307022 2.485683 0.000000 15 S 4.819042 4.894059 6.036820 5.742803 0.000000 16 O 4.910961 3.803931 5.541305 5.957896 1.700086 17 O 6.138398 6.153642 7.430215 7.041041 1.451127 18 H 4.460261 4.959704 5.913329 5.358150 2.470053 19 H 4.868030 2.474195 4.780311 5.938538 3.577164 16 17 18 19 16 O 0.000000 17 O 2.581697 0.000000 18 H 3.021505 2.816033 0.000000 19 H 1.989896 4.466870 3.961063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2939781 0.7172423 0.5890769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5376875947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001059 -0.000274 -0.000304 Rot= 1.000000 -0.000582 -0.000324 0.000182 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759068461850E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078981 -0.000014878 -0.001353369 2 6 0.000296754 -0.000000272 -0.000699739 3 6 0.001038964 -0.000634716 -0.000690526 4 6 -0.000742648 0.000749844 -0.000440384 5 1 0.000136329 -0.000061513 0.000008857 6 1 -0.000139303 0.000577081 0.000251966 7 6 -0.000351371 -0.000186036 -0.000228903 8 6 -0.000334324 0.000371608 0.000166986 9 1 0.000211466 0.000085052 0.000658929 10 6 -0.001215566 0.000339256 0.000960090 11 6 -0.001324183 0.000436100 0.000726597 12 1 0.000071395 -0.000018408 -0.000062445 13 1 0.000517894 -0.000284718 0.000093116 14 1 -0.000113242 -0.000154158 -0.000064550 15 16 -0.003939102 -0.000289666 -0.002503094 16 8 -0.000028674 -0.000765510 -0.000428150 17 8 0.006387885 0.000274717 0.004010366 18 1 -0.000121321 -0.000385461 -0.000545373 19 1 -0.000271974 -0.000038323 0.000139626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387885 RMS 0.001274891 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 = 0.000043750 at pt 24 Maximum DWI gradient std dev = 0.635178095 at pt 28 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26074 NET REACTION COORDINATE UP TO THIS POINT = 8.25159 # 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 0.745561 -1.080654 0.751142 2 6 0 -0.629221 -0.641718 0.416875 3 6 0 -0.873312 0.742888 0.303147 4 6 0 0.275337 1.682307 0.545596 5 1 0 -1.471148 -2.626706 0.230926 6 1 0 0.884180 -2.175281 0.702735 7 6 0 -1.652325 -1.557890 0.138047 8 6 0 -2.133921 1.196728 -0.096659 9 1 0 0.626206 1.656942 1.595355 10 6 0 -3.147773 0.277820 -0.386442 11 6 0 -2.906492 -1.094999 -0.268305 12 1 0 -2.326681 2.264750 -0.191155 13 1 0 -4.131464 0.632315 -0.696120 14 1 0 -3.703653 -1.806223 -0.486863 15 16 0 1.847598 -0.285180 -0.487821 16 8 0 1.355969 1.334951 -0.324159 17 8 0 3.208283 -0.423136 0.035909 18 1 0 1.042093 -0.806987 1.780458 19 1 0 0.054036 2.731629 0.261782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481360 0.000000 3 C 2.479265 1.410548 0.000000 4 C 2.810216 2.497175 1.503557 0.000000 5 H 2.752218 2.164162 3.422979 4.660131 0.000000 6 H 1.104430 2.173457 3.429892 3.908499 2.444169 7 C 2.520614 1.401377 2.434686 3.792209 1.088034 8 C 3.767844 2.430580 1.398195 2.540236 3.894256 9 H 2.867293 2.872063 2.180333 1.107135 4.960867 10 C 4.277569 2.798923 2.421774 3.815620 3.410056 11 C 3.791698 2.420929 2.799680 4.301151 2.157677 12 H 4.638785 3.420325 2.161639 2.766322 4.983617 13 H 5.367887 3.889424 3.409738 4.697258 4.307890 14 H 4.674892 3.409538 3.890105 5.391491 2.484450 15 S 1.839102 2.660870 3.014284 2.722308 4.124733 16 O 2.713673 2.897815 2.390345 1.429999 4.898514 17 O 2.647431 3.862558 4.253287 3.646210 5.175986 18 H 1.105584 2.163323 2.872862 2.882601 3.468258 19 H 3.905276 3.445340 2.194716 1.109325 5.571257 6 7 8 9 10 6 H 0.000000 7 C 2.670936 0.000000 8 C 4.595477 2.806233 0.000000 9 H 3.943254 4.201261 3.270016 0.000000 10 C 4.843620 2.425136 1.398664 4.480225 0.000000 11 C 4.059449 1.397257 2.424529 4.850398 1.398858 12 H 5.551805 3.895601 1.089384 3.504368 2.158754 13 H 5.915748 3.411593 2.160577 5.379232 1.090512 14 H 4.753900 2.158734 3.410870 5.922569 2.159241 15 S 2.432711 3.776369 4.266328 3.098912 5.028019 16 O 3.687659 4.199047 3.500028 2.078646 4.626564 17 O 2.985988 4.992355 5.583966 3.664113 6.408523 18 H 1.748900 3.243649 4.198274 2.505628 4.840170 19 H 4.996133 4.618112 2.696583 1.805755 4.085701 11 12 13 14 15 11 C 0.000000 12 H 3.410286 0.000000 13 H 2.160370 2.485372 0.000000 14 H 1.090446 4.307705 2.484609 0.000000 15 S 4.827564 4.900485 6.052633 5.755864 0.000000 16 O 4.906767 3.800543 5.544725 5.957620 1.700972 17 O 6.159093 6.157282 7.451291 7.068316 1.464510 18 H 4.457770 4.967039 5.913605 5.353628 2.462968 19 H 4.867115 2.467984 4.779446 5.939091 3.588858 16 17 18 19 16 O 0.000000 17 O 2.579067 0.000000 18 H 3.019244 2.807699 0.000000 19 H 1.997265 4.466860 3.975480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3042491 0.7153410 0.5876184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4716553918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.002080 -0.001229 0.000319 Rot= 1.000000 -0.000237 -0.000510 0.000197 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761025525464E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847591 -0.002201185 -0.001254098 2 6 0.000012252 -0.000565813 -0.000842506 3 6 -0.001626094 0.000278787 0.000026157 4 6 -0.000478835 -0.001315008 -0.000316727 5 1 0.000043487 -0.000035249 0.000050958 6 1 0.000118725 -0.000102292 0.000246353 7 6 -0.000667313 0.000124948 -0.000489290 8 6 -0.000673275 -0.000148674 0.000230327 9 1 0.000033127 0.000154982 -0.000181485 10 6 -0.000897146 0.000556263 0.001378423 11 6 -0.001026950 0.000060368 0.001285598 12 1 0.000082441 0.000026491 -0.000059758 13 1 0.001033057 -0.000167850 -0.000199980 14 1 0.000567470 0.000190772 -0.000187262 15 16 0.006983758 0.001370346 0.001427322 16 8 0.001296806 0.000973438 -0.001610264 17 8 -0.004554350 0.000790954 -0.000045088 18 1 -0.000057199 0.000347050 0.000679544 19 1 0.000657631 -0.000338329 -0.000138223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006983758 RMS 0.001337860 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 = 0.000059624 at pt 24 Maximum DWI gradient std dev = 0.769675030 at pt 24 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25804 NET REACTION COORDINATE UP TO THIS POINT = 8.50963 # 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 0.740766 -1.092780 0.739989 2 6 0 -0.632181 -0.647481 0.409493 3 6 0 -0.877717 0.738424 0.301701 4 6 0 0.276456 1.673886 0.537988 5 1 0 -1.478479 -2.629738 0.222820 6 1 0 0.882505 -2.185740 0.673261 7 6 0 -1.659352 -1.560246 0.135588 8 6 0 -2.138044 1.196613 -0.091924 9 1 0 0.627475 1.650761 1.586950 10 6 0 -3.154769 0.279728 -0.374960 11 6 0 -2.917275 -1.093750 -0.256347 12 1 0 -2.324497 2.265489 -0.189483 13 1 0 -4.132024 0.636384 -0.686422 14 1 0 -3.716827 -1.802961 -0.467420 15 16 0 1.858595 -0.275567 -0.487542 16 8 0 1.364152 1.343222 -0.333763 17 8 0 3.204424 -0.426033 0.047689 18 1 0 1.033443 -0.831729 1.775947 19 1 0 0.061671 2.723181 0.253332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480710 0.000000 3 C 2.482920 1.411609 0.000000 4 C 2.812620 2.496173 1.504340 0.000000 5 H 2.748591 2.163425 3.422229 4.658360 0.000000 6 H 1.104130 2.174876 3.433245 3.909259 2.444234 7 C 2.518807 1.401157 2.433603 3.790632 1.088182 8 C 3.771067 2.433048 1.397605 2.540549 3.895517 9 H 2.873534 2.873161 2.179410 1.106376 4.961710 10 C 4.278094 2.799739 2.419347 3.814507 3.410614 11 C 3.791299 2.421601 2.797870 4.300082 2.158470 12 H 4.640876 3.421711 2.160177 2.764809 4.984877 13 H 5.363650 3.885645 3.402545 4.691513 4.305296 14 H 4.672508 3.408688 3.887252 5.389400 2.483988 15 S 1.850463 2.673380 3.022993 2.712056 4.145214 16 O 2.734165 2.915592 2.407400 1.432610 4.916783 17 O 2.644512 3.859985 4.252571 3.636352 5.178472 18 H 1.107708 2.162278 2.879464 2.895458 3.457570 19 H 3.906349 3.444877 2.196372 1.108233 5.570165 6 7 8 9 10 6 H 0.000000 7 C 2.672335 0.000000 8 C 4.598862 2.807343 0.000000 9 H 3.952038 4.200785 3.266950 0.000000 10 C 4.845295 2.425374 1.398041 4.475957 0.000000 11 C 4.061397 1.397713 2.424871 4.847199 1.398898 12 H 5.553614 3.896709 1.089394 3.499677 2.160324 13 H 5.912582 3.408077 2.154818 5.371221 1.085927 14 H 4.754107 2.157715 3.410425 5.917905 2.159179 15 S 2.439052 3.796662 4.277494 3.087056 5.045280 16 O 3.701304 4.218056 3.513596 2.080003 4.642561 17 O 2.979801 4.995046 5.585198 3.650078 6.412182 18 H 1.752724 3.236148 4.202551 2.522556 4.837650 19 H 4.994758 4.617740 2.699695 1.802430 4.087872 11 12 13 14 15 11 C 0.000000 12 H 3.411795 0.000000 13 H 2.157300 2.483564 0.000000 14 H 1.089411 4.309075 2.484100 0.000000 15 S 4.850960 4.903476 6.062898 5.780889 0.000000 16 O 4.927012 3.804935 5.552652 5.977683 1.699589 17 O 6.165508 6.153822 7.449237 7.075662 1.456149 18 H 4.450511 4.973071 5.907678 5.342383 2.472565 19 H 4.868557 2.469689 4.777545 5.939907 3.573559 16 17 18 19 16 O 0.000000 17 O 2.581157 0.000000 18 H 3.048058 2.804394 0.000000 19 H 1.986309 4.453846 3.987491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3077955 0.7127188 0.5852129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3037570137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001091 -0.000585 -0.000456 Rot= 1.000000 -0.000706 -0.000418 0.000086 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763303923875E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000694131 0.000713484 -0.002032896 2 6 -0.000196160 -0.000000046 -0.000713815 3 6 0.001939145 -0.000308119 -0.000875147 4 6 0.000189345 0.000673296 -0.000937734 5 1 -0.000087259 0.000002054 0.000045659 6 1 0.000071063 0.000323040 0.000155079 7 6 -0.001134654 0.000028882 -0.000230925 8 6 0.000366568 0.000042863 0.000349004 9 1 0.000252471 -0.000169831 0.000105509 10 6 0.000181283 -0.000284735 0.001380216 11 6 -0.000005772 0.000137892 0.001040917 12 1 -0.000213333 -0.000035163 0.000047597 13 1 -0.001356595 0.000427585 -0.000498894 14 1 0.000128557 -0.000044820 -0.000298516 15 16 -0.000776027 -0.000775665 -0.000368498 16 8 -0.001503768 -0.001800696 0.000742197 17 8 0.002269639 0.000515184 0.002578926 18 1 -0.000136992 -0.000005181 -0.000698061 19 1 -0.000681641 0.000559976 0.000209383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578926 RMS 0.000836114 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 = 0.000054174 at pt 24 Maximum DWI gradient std dev = 0.740041985 at pt 23 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26044 NET REACTION COORDINATE UP TO THIS POINT = 8.77007 # 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 0.742754 -1.095337 0.719633 2 6 0 -0.632549 -0.647765 0.398844 3 6 0 -0.874285 0.738693 0.294899 4 6 0 0.274784 1.678056 0.533714 5 1 0 -1.487688 -2.629368 0.219857 6 1 0 0.880588 -2.189081 0.647623 7 6 0 -1.665056 -1.559049 0.133483 8 6 0 -2.139815 1.197499 -0.086478 9 1 0 0.628067 1.653807 1.582407 10 6 0 -3.161019 0.283384 -0.363196 11 6 0 -2.922868 -1.090343 -0.251799 12 1 0 -2.330535 2.266396 -0.176379 13 1 0 -4.145032 0.644456 -0.662610 14 1 0 -3.721914 -1.797898 -0.464018 15 16 0 1.867308 -0.279213 -0.490638 16 8 0 1.356045 1.332603 -0.335774 17 8 0 3.209891 -0.418276 0.065419 18 1 0 1.033910 -0.844474 1.758248 19 1 0 0.050500 2.727978 0.252506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481446 0.000000 3 C 2.481709 1.411208 0.000000 4 C 2.818736 2.500177 1.503261 0.000000 5 H 2.752798 2.165652 3.424285 4.664623 0.000000 6 H 1.104744 2.174196 3.431596 3.915957 2.446541 7 C 2.521140 1.402471 2.435363 3.794998 1.088348 8 C 3.770427 2.431541 1.399113 2.538870 3.894101 9 H 2.883631 2.878751 2.179948 1.106867 4.967751 10 C 4.279349 2.800162 2.422715 3.815009 3.409415 11 C 3.792161 2.421729 2.800168 4.301864 2.156571 12 H 4.642111 3.421458 2.162555 2.763705 4.983562 13 H 5.369165 3.890252 3.409324 4.694070 4.307917 14 H 4.672032 3.407568 3.888347 5.389928 2.480080 15 S 1.842671 2.678860 3.028123 2.723294 4.157406 16 O 2.717517 2.901039 2.392666 1.429851 4.908436 17 O 2.640677 3.863700 4.251086 3.637137 5.194229 18 H 1.107441 2.159574 2.879066 2.904981 3.451224 19 H 3.913459 3.447261 2.194146 1.109827 5.573889 6 7 8 9 10 6 H 0.000000 7 C 2.672374 0.000000 8 C 4.596810 2.805769 0.000000 9 H 3.963001 4.204788 3.264134 0.000000 10 C 4.844525 2.424697 1.398226 4.474439 0.000000 11 C 4.059859 1.396502 2.423783 4.848073 1.398660 12 H 5.553518 3.895241 1.089494 3.495987 2.157994 13 H 5.916291 3.411668 2.158398 5.370416 1.090094 14 H 4.750978 2.155162 3.408516 5.918147 2.157894 15 S 2.432458 3.808556 4.289645 3.093509 5.061306 16 O 3.687192 4.208195 3.507341 2.076666 4.637399 17 O 2.983348 5.007105 5.590453 3.641511 6.423747 18 H 1.750703 3.230309 4.200619 2.537132 4.834255 19 H 5.002262 4.619080 2.693465 1.804457 4.082766 11 12 13 14 15 11 C 0.000000 12 H 3.409434 0.000000 13 H 2.161476 2.481836 0.000000 14 H 1.088185 4.305480 2.486677 0.000000 15 S 4.864232 4.919427 6.085308 5.791935 0.000000 16 O 4.918009 3.806343 5.553577 5.966754 1.698035 17 O 6.177623 6.161352 7.466882 7.087565 1.459818 18 H 4.444865 4.973911 5.907530 5.335293 2.464054 19 H 4.865677 2.462992 4.772944 5.935324 3.591134 16 17 18 19 16 O 0.000000 17 O 2.581333 0.000000 18 H 3.037822 2.789661 0.000000 19 H 1.999398 4.462697 3.999596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3178603 0.7108591 0.5836585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2991814794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000505 -0.000217 -0.001550 Rot= 1.000000 -0.000663 -0.000289 0.000153 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765603241717E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568767 -0.001400787 -0.000843732 2 6 0.000015668 -0.000090250 -0.001101063 3 6 -0.001919840 -0.000441399 -0.000025521 4 6 -0.000405532 -0.001297354 0.000006647 5 1 0.000177268 0.000161239 0.000083874 6 1 -0.000075261 0.000169311 0.000192943 7 6 0.000581787 0.000375656 -0.000323892 8 6 0.000042434 -0.000209034 0.000498872 9 1 -0.000049161 0.000048411 0.000084572 10 6 -0.000609916 0.000991880 0.000950166 11 6 -0.000579043 0.000410359 0.000966851 12 1 0.000167728 -0.000020155 0.000005716 13 1 0.000665978 -0.000365875 -0.000048508 14 1 -0.000511656 -0.000457905 -0.000230149 15 16 0.001804210 0.000849789 0.000718654 16 8 0.001073352 0.001138411 -0.001876219 17 8 -0.000660321 0.000622657 0.001329666 18 1 0.000002396 0.000135974 -0.000061686 19 1 0.000848677 -0.000620926 -0.000327191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919840 RMS 0.000726598 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 = 0.000029699 at pt 25 Maximum DWI gradient std dev = 0.551518318 at pt 37 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 9.03439 # 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 0.739551 -1.101947 0.709515 2 6 0 -0.634135 -0.651277 0.388633 3 6 0 -0.877608 0.734709 0.292325 4 6 0 0.279252 1.667914 0.527562 5 1 0 -1.489077 -2.629607 0.207552 6 1 0 0.876918 -2.194162 0.631435 7 6 0 -1.667657 -1.559400 0.126340 8 6 0 -2.142594 1.198315 -0.080206 9 1 0 0.632068 1.641579 1.576082 10 6 0 -3.167479 0.286559 -0.351319 11 6 0 -2.930906 -1.088091 -0.243458 12 1 0 -2.330416 2.267963 -0.167025 13 1 0 -4.150697 0.647456 -0.647266 14 1 0 -3.734374 -1.794945 -0.450648 15 16 0 1.871696 -0.277131 -0.489382 16 8 0 1.359425 1.336815 -0.349493 17 8 0 3.209250 -0.410755 0.084645 18 1 0 1.026112 -0.858637 1.751389 19 1 0 0.063789 2.717968 0.245860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480907 0.000000 3 C 2.482449 1.410500 0.000000 4 C 2.813736 2.496442 1.504836 0.000000 5 H 2.748181 2.162754 3.420483 4.658119 0.000000 6 H 1.103585 2.173185 3.430983 3.909428 2.442790 7 C 2.518731 1.400590 2.432009 3.790381 1.088039 8 C 3.771157 2.432334 1.397820 2.540717 3.893954 9 H 2.879136 2.875846 2.179349 1.106602 4.961366 10 C 4.279977 2.800874 2.420460 3.815825 3.410776 11 C 3.792177 2.421879 2.797444 4.300598 2.158368 12 H 4.642124 3.421708 2.161602 2.766383 4.983407 13 H 5.368034 3.889216 3.406400 4.695317 4.307444 14 H 4.673567 3.409376 3.887450 5.390498 2.484199 15 S 1.843754 2.681434 3.032088 2.711688 4.161088 16 O 2.730073 2.910605 2.403909 1.430254 4.914953 17 O 2.639625 3.862883 4.249426 3.619658 5.197373 18 H 1.107618 2.157898 2.879543 2.904998 3.441794 19 H 3.906837 3.443732 2.195838 1.108329 5.568610 6 7 8 9 10 6 H 0.000000 7 C 2.670750 0.000000 8 C 4.597042 2.805926 0.000000 9 H 3.957931 4.199613 3.261675 0.000000 10 C 4.845300 2.425941 1.398281 4.470739 0.000000 11 C 4.060586 1.398099 2.423992 4.843201 1.399022 12 H 5.552935 3.895385 1.089477 3.493864 2.158842 13 H 5.914963 3.410890 2.158120 5.367159 1.088370 14 H 4.753345 2.158638 3.410366 5.914654 2.159605 15 S 2.433275 3.814492 4.296382 3.079654 5.072484 16 O 3.696327 4.216361 3.515087 2.080810 4.647139 17 O 2.986518 5.010523 5.590931 3.616396 6.429539 18 H 1.749338 3.223080 4.198392 2.537140 4.828981 19 H 4.993883 4.616066 2.698850 1.803065 4.087721 11 12 13 14 15 11 C 0.000000 12 H 3.410209 0.000000 13 H 2.159415 2.483969 0.000000 14 H 1.090014 4.307988 2.485418 0.000000 15 S 4.876794 4.923328 6.094999 5.808036 0.000000 16 O 4.929336 3.809889 5.561055 5.980379 1.699062 17 O 6.186109 6.158471 7.471567 7.100453 1.461647 18 H 4.437348 4.972144 5.900950 5.328026 2.464593 19 H 4.867619 2.470869 4.779810 5.939490 3.574874 16 17 18 19 16 O 0.000000 17 O 2.581536 0.000000 18 H 3.056929 2.782935 0.000000 19 H 1.985120 4.439461 3.998098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3262992 0.7092591 0.5823985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2501488400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001353 -0.000358 -0.000123 Rot= 1.000000 -0.000440 -0.000167 0.000077 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767634296370E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093197 -0.000027983 -0.000874539 2 6 0.000050337 -0.000103412 -0.000562561 3 6 0.001260681 0.000815067 -0.000567756 4 6 -0.000948879 0.000696084 -0.000579960 5 1 -0.000075642 -0.000104446 -0.000055833 6 1 0.000130220 -0.000310501 -0.000060741 7 6 -0.001818022 -0.000292431 -0.000389256 8 6 -0.000205474 0.000088762 0.000484767 9 1 0.000301216 -0.000152990 -0.000027245 10 6 -0.000161245 -0.000313143 0.000936148 11 6 0.000022635 0.000050723 0.000506236 12 1 0.000084977 -0.000024073 -0.000004770 13 1 -0.000133628 0.000085704 -0.000032234 14 1 0.000330087 0.000142533 0.000032586 15 16 0.003862522 -0.000039846 0.000208241 16 8 -0.000284880 -0.002028086 -0.000118669 17 8 -0.001778656 0.000748409 0.000839818 18 1 0.000080620 0.000134273 -0.000014072 19 1 -0.000623673 0.000635358 0.000279840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862522 RMS 0.000788086 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 = 0.000021415 at pt 25 Maximum DWI gradient std dev = 0.513440834 at pt 37 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26478 NET REACTION COORDINATE UP TO THIS POINT = 9.29918 # 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 0.737606 -1.107969 0.693932 2 6 0 -0.634445 -0.651507 0.378427 3 6 0 -0.875913 0.735872 0.286216 4 6 0 0.273706 1.673136 0.522368 5 1 0 -1.495165 -2.630002 0.200833 6 1 0 0.873434 -2.200652 0.601369 7 6 0 -1.674046 -1.559419 0.124319 8 6 0 -2.144674 1.198834 -0.075884 9 1 0 0.633357 1.644771 1.568843 10 6 0 -3.172685 0.288749 -0.338727 11 6 0 -2.937783 -1.086477 -0.234742 12 1 0 -2.331019 2.268963 -0.159173 13 1 0 -4.159220 0.651239 -0.623771 14 1 0 -3.745090 -1.792029 -0.434018 15 16 0 1.884403 -0.274493 -0.489197 16 8 0 1.356051 1.327899 -0.352465 17 8 0 3.209555 -0.411532 0.098808 18 1 0 1.025722 -0.874993 1.736717 19 1 0 0.052238 2.724255 0.244793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480009 0.000000 3 C 2.483834 1.411252 0.000000 4 C 2.824745 2.499884 1.501950 0.000000 5 H 2.746816 2.164907 3.423430 4.663613 0.000000 6 H 1.104976 2.173305 3.432596 3.920733 2.440294 7 C 2.518796 1.403441 2.435486 3.794943 1.088117 8 C 3.771140 2.431245 1.398286 2.536026 3.893381 9 H 2.890314 2.880503 2.179249 1.106916 4.967468 10 C 4.278737 2.800188 2.421907 3.812561 3.409443 11 C 3.790961 2.422920 2.800654 4.301435 2.157160 12 H 4.641974 3.420017 2.160109 2.757553 4.982781 13 H 5.367501 3.889163 3.408129 4.691347 4.306240 14 H 4.672769 3.411300 3.891169 5.391916 2.483424 15 S 1.846516 2.690633 3.039975 2.722291 4.176846 16 O 2.722293 2.900745 2.395845 1.433873 4.909231 17 O 2.636233 3.861620 4.247671 3.625529 5.202538 18 H 1.106656 2.156630 2.883585 2.921153 3.434220 19 H 3.918852 3.447486 2.194731 1.109480 5.573549 6 7 8 9 10 6 H 0.000000 7 C 2.669908 0.000000 8 C 4.596102 2.805269 0.000000 9 H 3.972520 4.204473 3.259055 0.000000 10 C 4.842724 2.424058 1.397909 4.468062 0.000000 11 C 4.057812 1.396292 2.424233 4.844138 1.399014 12 H 5.551973 3.894675 1.089420 3.487575 2.159141 13 H 5.912856 3.409214 2.158341 5.363157 1.088991 14 H 4.750765 2.157561 3.410990 5.915559 2.160176 15 S 2.433409 3.832753 4.309870 3.079645 5.090582 16 O 3.686922 4.212531 3.514004 2.077045 4.646447 17 O 2.985125 5.016757 5.593886 3.609180 6.435434 18 H 1.752021 3.218232 4.199726 2.555649 4.825805 19 H 5.005619 4.620004 2.693727 1.804465 4.083175 11 12 13 14 15 11 C 0.000000 12 H 3.410696 0.000000 13 H 2.159378 2.484995 0.000000 14 H 1.090531 4.308919 2.485371 0.000000 15 S 4.896687 4.934356 6.115593 5.830708 0.000000 16 O 4.927482 3.810177 5.563244 5.980154 1.692782 17 O 6.193268 6.160322 7.480003 7.110327 1.456213 18 H 4.431789 4.974592 5.897874 5.321061 2.460209 19 H 4.867428 2.459755 4.773696 5.939470 3.589994 16 17 18 19 16 O 0.000000 17 O 2.581617 0.000000 18 H 3.053937 2.768874 0.000000 19 H 2.001613 4.452317 4.015980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3331387 0.7073009 0.5805340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2081427435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000473 -0.000320 -0.000063 Rot= 1.000000 -0.000504 -0.000302 0.000155 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769241907132E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723364 -0.000722193 -0.001725026 2 6 -0.001167017 -0.000312620 -0.000691517 3 6 -0.000821810 -0.001182870 0.000072002 4 6 0.001851817 -0.001290554 -0.000687483 5 1 0.000002746 0.000030083 0.000124555 6 1 -0.000109841 0.000366922 0.000215505 7 6 0.000855611 0.000749649 -0.000327748 8 6 -0.000609553 0.000098992 0.000296054 9 1 -0.000208984 0.000132927 0.000112777 10 6 -0.000523951 0.000450094 0.000792026 11 6 -0.000855831 -0.000067876 0.000518672 12 1 -0.000164321 0.000012594 -0.000080872 13 1 0.000170777 0.000034739 -0.000037302 14 1 0.000449119 0.000332773 -0.000022349 15 16 -0.001531302 -0.000376123 -0.000888395 16 8 -0.001138239 0.001994189 -0.000467125 17 8 0.002368588 0.000439531 0.002705458 18 1 -0.000031776 0.000007673 0.000505090 19 1 0.000740601 -0.000697929 -0.000414321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705458 RMS 0.000854308 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 = 0.000028430 at pt 28 Maximum DWI gradient std dev = 0.618694865 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26325 NET REACTION COORDINATE UP TO THIS POINT = 9.56243 # 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 0.738459 -1.113674 0.678750 2 6 0 -0.637587 -0.655186 0.372164 3 6 0 -0.878012 0.732045 0.285534 4 6 0 0.281355 1.663603 0.516507 5 1 0 -1.502772 -2.630731 0.194297 6 1 0 0.870418 -2.206405 0.577567 7 6 0 -1.677440 -1.558893 0.120735 8 6 0 -2.147512 1.200185 -0.067030 9 1 0 0.637643 1.634907 1.563803 10 6 0 -3.177753 0.292037 -0.328119 11 6 0 -2.942487 -1.083007 -0.230842 12 1 0 -2.334527 2.270560 -0.145457 13 1 0 -4.165446 0.657932 -0.605723 14 1 0 -3.747153 -1.786744 -0.432944 15 16 0 1.886753 -0.276982 -0.492593 16 8 0 1.354587 1.330919 -0.363528 17 8 0 3.211147 -0.398579 0.120197 18 1 0 1.020970 -0.894755 1.729477 19 1 0 0.064549 2.714369 0.236675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482467 0.000000 3 C 2.484810 1.410574 0.000000 4 C 2.819315 2.498414 1.505085 0.000000 5 H 2.749413 2.164014 3.421536 4.661355 0.000000 6 H 1.105311 2.173142 3.431731 3.915059 2.441102 7 C 2.519160 1.400427 2.432003 3.791832 1.088465 8 C 3.773455 2.432112 1.398243 2.540603 3.893571 9 H 2.889322 2.879365 2.178611 1.106613 4.965137 10 C 4.280949 2.800013 2.420534 3.815758 3.408966 11 C 3.791789 2.420581 2.796983 4.300646 2.156147 12 H 4.644955 3.421627 2.161994 2.765761 4.982961 13 H 5.369986 3.889259 3.406912 4.695190 4.306410 14 H 4.670075 3.405587 3.884903 5.388434 2.478505 15 S 1.841379 2.695020 3.044264 2.713200 4.183399 16 O 2.728002 2.907682 2.400923 1.427224 4.916334 17 O 2.633919 3.865499 4.245806 3.604627 5.216227 18 H 1.109849 2.156502 2.887488 2.926350 3.426319 19 H 3.911969 3.444598 2.195545 1.108792 5.570313 6 7 8 9 10 6 H 0.000000 7 C 2.668248 0.000000 8 C 4.596549 2.805127 0.000000 9 H 3.972722 4.200287 3.256637 0.000000 10 C 4.842537 2.424531 1.397962 4.465413 0.000000 11 C 4.056327 1.396574 2.423177 4.839953 1.398413 12 H 5.553166 3.894526 1.089416 3.487036 2.158460 13 H 5.913081 3.410606 2.157843 5.360129 1.089257 14 H 4.745440 2.154574 3.408004 5.909410 2.157901 15 S 2.429167 3.837048 4.317223 3.073168 5.099024 16 O 3.692255 4.216481 3.517058 2.078707 4.650014 17 O 2.992731 5.024402 5.595206 3.583572 6.441737 18 H 1.752138 3.211003 4.201843 2.563899 4.824049 19 H 4.997965 4.616139 2.697815 1.804146 4.086467 11 12 13 14 15 11 C 0.000000 12 H 3.409299 0.000000 13 H 2.160332 2.482877 0.000000 14 H 1.087924 4.305796 2.486215 0.000000 15 S 4.903034 4.942639 6.125028 5.832995 0.000000 16 O 4.930466 3.813141 5.566178 5.979330 1.698589 17 O 6.201523 6.160307 7.487143 7.116945 1.464349 18 H 4.425752 4.979353 5.896008 5.310998 2.463497 19 H 4.866303 2.469526 4.778224 5.936117 3.577770 16 17 18 19 16 O 0.000000 17 O 2.583016 0.000000 18 H 3.073369 2.762761 0.000000 19 H 1.984534 4.427763 4.021066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3400725 0.7059760 0.5796414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1682804767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001058 -0.000598 -0.000893 Rot= 1.000000 -0.000756 -0.000317 0.000088 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770949444641E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078373 -0.000809899 0.000037444 2 6 0.001593866 0.000342141 -0.000572208 3 6 0.000806002 0.000546127 -0.000230466 4 6 -0.002130485 0.000524599 0.000281652 5 1 0.000139700 0.000073880 0.000025678 6 1 0.000030458 0.000329966 0.000120365 7 6 -0.000499445 -0.001059523 -0.000370294 8 6 0.000196588 0.000137382 0.000530009 9 1 0.000231863 -0.000032178 0.000124362 10 6 -0.000790238 0.000600918 0.000843234 11 6 -0.000575993 0.000385134 0.000270138 12 1 0.000118687 -0.000001399 0.000001124 13 1 0.000235980 -0.000167106 -0.000068570 14 1 -0.000706557 -0.000489295 -0.000096774 15 16 0.004969361 0.000613086 0.001637167 16 8 0.001383444 -0.002338475 -0.001721284 17 8 -0.003495482 0.000841760 -0.000276897 18 1 0.000060757 0.000010960 -0.000864061 19 1 -0.000490134 0.000491921 0.000329381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969361 RMS 0.001094710 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 = 0.000036481 at pt 30 Maximum DWI gradient std dev = 0.721270925 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26319 NET REACTION COORDINATE UP TO THIS POINT = 9.82562 # 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 0.734522 -1.122442 0.667493 2 6 0 -0.635039 -0.655892 0.359470 3 6 0 -0.875732 0.731520 0.280736 4 6 0 0.277274 1.665297 0.513085 5 1 0 -1.502549 -2.630390 0.177335 6 1 0 0.865448 -2.212556 0.549936 7 6 0 -1.679806 -1.559097 0.110899 8 6 0 -2.149230 1.201202 -0.059876 9 1 0 0.642842 1.634170 1.557228 10 6 0 -3.184534 0.296378 -0.312345 11 6 0 -2.950292 -1.080788 -0.222035 12 1 0 -2.335421 2.272490 -0.129725 13 1 0 -4.175088 0.663454 -0.576237 14 1 0 -3.764686 -1.782494 -0.411167 15 16 0 1.896809 -0.273112 -0.488638 16 8 0 1.352640 1.322985 -0.373077 17 8 0 3.209377 -0.400486 0.128966 18 1 0 1.021393 -0.915562 1.715666 19 1 0 0.058121 2.717011 0.237737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479272 0.000000 3 C 2.485895 1.410335 0.000000 4 C 2.829205 2.498766 1.501781 0.000000 5 H 2.742016 2.164345 3.421408 4.661912 0.000000 6 H 1.104224 2.170471 3.431000 3.922378 2.433275 7 C 2.515839 1.403248 2.433579 3.793235 1.087889 8 C 3.774177 2.432575 1.399434 2.536058 3.893015 9 H 2.898092 2.883052 2.179512 1.106726 4.969233 10 C 4.281603 2.803226 2.423151 3.813055 3.410986 11 C 3.790890 2.424681 2.800185 4.300996 2.157944 12 H 4.646038 3.421408 2.161888 2.758272 4.982589 13 H 5.370341 3.892064 3.409514 4.691891 4.308102 14 H 4.673548 3.414352 3.891664 5.392490 2.486468 15 S 1.846323 2.697418 3.047656 2.717310 4.189978 16 O 2.728547 2.898871 2.396444 1.434877 4.907569 17 O 2.633655 3.859780 4.241767 3.607247 5.213162 18 H 1.106238 2.156494 2.893267 2.942915 3.417219 19 H 3.922194 3.445543 2.194562 1.109030 5.570820 6 7 8 9 10 6 H 0.000000 7 C 2.664222 0.000000 8 C 4.594986 2.805134 0.000000 9 H 3.982649 4.205177 3.255480 0.000000 10 C 4.841552 2.426134 1.397964 4.464727 0.000000 11 C 4.054221 1.397769 2.423938 4.842249 1.399861 12 H 5.551859 3.894714 1.089589 3.481854 2.158556 13 H 5.911574 3.411499 2.158681 5.357836 1.088844 14 H 4.748348 2.160829 3.411092 5.913921 2.160567 15 S 2.429770 3.847775 4.327571 3.065245 5.116194 16 O 3.686375 4.211456 3.517957 2.080078 4.652264 17 O 2.992460 5.024621 5.596046 3.573074 6.446896 18 H 1.750839 3.207163 4.205484 2.582545 4.824049 19 H 5.004985 4.617530 2.694188 1.804301 4.083732 11 12 13 14 15 11 C 0.000000 12 H 3.410434 0.000000 13 H 2.160547 2.484501 0.000000 14 H 1.091513 4.308701 2.485627 0.000000 15 S 4.921159 4.951836 6.144328 5.859758 0.000000 16 O 4.931142 3.816094 5.570641 5.986024 1.690267 17 O 6.207055 6.160885 7.493971 7.130164 1.456191 18 H 4.422247 4.983708 5.894873 5.308629 2.457244 19 H 4.866746 2.462046 4.774904 5.939737 3.584583 16 17 18 19 16 O 0.000000 17 O 2.582609 0.000000 18 H 3.079556 2.751398 0.000000 19 H 1.998044 4.434076 4.038287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3475290 0.7045015 0.5781517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1337789788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000749 -0.000756 -0.000134 Rot= 0.999999 -0.001059 -0.000539 0.000265 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772416167614E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001342837 -0.000094529 -0.001922624 2 6 -0.001791780 -0.000486108 -0.000475281 3 6 -0.001340195 -0.000158727 -0.000043121 4 6 0.002050978 -0.000577600 -0.001315066 5 1 -0.000054685 -0.000072622 -0.000003392 6 1 0.000014437 -0.000198859 0.000216684 7 6 -0.001282150 0.001015414 -0.000435331 8 6 -0.000161167 -0.000305809 0.000624740 9 1 -0.000088213 0.000036626 0.000007236 10 6 0.000250356 -0.000337211 0.001051434 11 6 -0.000020125 -0.000018841 0.000431293 12 1 0.000076299 -0.000100237 -0.000167314 13 1 0.000199533 -0.000020310 -0.000088130 14 1 0.001085976 0.000540243 0.000041104 15 16 -0.001115993 -0.000878517 -0.002294998 16 8 -0.001800577 0.001388637 0.000641414 17 8 0.002514889 0.000456012 0.003036313 18 1 -0.000208332 0.000135020 0.000874324 19 1 0.000327912 -0.000322581 -0.000179283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036313 RMS 0.000968572 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 = 0.000040193 at pt 38 Maximum DWI gradient std dev = 0.756862256 at pt 28 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26185 NET REACTION COORDINATE UP TO THIS POINT = 10.08748 # 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 0.736250 -1.126160 0.649535 2 6 0 -0.639277 -0.658334 0.355115 3 6 0 -0.878484 0.730051 0.282495 4 6 0 0.282236 1.660568 0.507318 5 1 0 -1.510345 -2.630829 0.170671 6 1 0 0.863958 -2.216845 0.525860 7 6 0 -1.686674 -1.558540 0.110997 8 6 0 -2.150212 1.201894 -0.051859 9 1 0 0.646998 1.629037 1.552335 10 6 0 -3.187216 0.298661 -0.302573 11 6 0 -2.955551 -1.077854 -0.217606 12 1 0 -2.333046 2.273398 -0.122629 13 1 0 -4.176512 0.668663 -0.563143 14 1 0 -3.766876 -1.778357 -0.408438 15 16 0 1.902915 -0.275667 -0.496606 16 8 0 1.350882 1.322408 -0.378943 17 8 0 3.209820 -0.391361 0.153405 18 1 0 1.017961 -0.930429 1.704438 19 1 0 0.063156 2.712553 0.232391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482437 0.000000 3 C 2.487489 1.410711 0.000000 4 C 2.827050 2.499932 1.504553 0.000000 5 H 2.746003 2.164143 3.421588 4.662915 0.000000 6 H 1.105079 2.172056 3.432132 3.920852 2.436157 7 C 2.519432 1.402499 2.433153 3.794251 1.088327 8 C 3.774050 2.430844 1.397041 2.537689 3.892135 9 H 2.900711 2.884425 2.178937 1.107297 4.970874 10 C 4.281380 2.800069 2.420464 3.814160 3.408485 11 C 3.792580 2.422629 2.798719 4.302062 2.156643 12 H 4.644761 3.419378 2.159119 2.759002 4.981396 13 H 5.369098 3.887949 3.405270 4.691503 4.305064 14 H 4.671489 3.408715 3.887455 5.390744 2.480726 15 S 1.843389 2.708247 3.058536 2.717254 4.200285 16 O 2.725990 2.902226 2.399679 1.428921 4.910884 17 O 2.627665 3.863614 4.241280 3.592550 5.224507 18 H 1.109276 2.154332 2.894066 2.947483 3.411178 19 H 3.919538 3.445483 2.195339 1.109167 5.570588 6 7 8 9 10 6 H 0.000000 7 C 2.666683 0.000000 8 C 4.594210 2.803817 0.000000 9 H 3.986419 4.205250 3.252734 0.000000 10 C 4.840050 2.423193 1.397878 4.462262 0.000000 11 C 4.054466 1.396098 2.423488 4.841313 1.398457 12 H 5.550104 3.893087 1.089292 3.478702 2.159067 13 H 5.909181 3.407961 2.156765 5.353860 1.087890 14 H 4.744450 2.155313 3.409200 5.910774 2.158985 15 S 2.427559 3.860064 4.336915 3.066494 5.126103 16 O 3.685387 4.215050 3.518404 2.078296 4.652765 17 O 2.995695 5.033861 5.595582 3.550644 6.450280 18 H 1.751465 3.201348 4.203416 2.590679 4.818949 19 H 5.002637 4.617237 2.694789 1.804752 4.083868 11 12 13 14 15 11 C 0.000000 12 H 3.409901 0.000000 13 H 2.158811 2.483464 0.000000 14 H 1.088746 4.307467 2.485889 0.000000 15 S 4.932143 4.957918 6.152692 5.866206 0.000000 16 O 4.932814 3.813319 5.568967 5.983900 1.694824 17 O 6.214557 6.156338 7.496332 7.135384 1.464206 18 H 4.416422 4.983165 5.889106 5.298857 2.460986 19 H 4.866444 2.461845 4.773379 5.937009 3.584077 16 17 18 19 16 O 0.000000 17 O 2.583805 0.000000 18 H 3.086518 2.738712 0.000000 19 H 1.991098 4.420635 4.043500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3518950 0.7028381 0.5770872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0861674882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000318 -0.000575 -0.000746 Rot= 1.000000 -0.000654 -0.000292 0.000176 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774226352161E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001051670 -0.000691119 -0.000780813 2 6 0.000613642 -0.000286214 -0.000638567 3 6 0.001967990 -0.000546236 -0.000136265 4 6 -0.001071945 -0.000339894 0.000634805 5 1 -0.000034353 0.000035558 0.000169518 6 1 -0.000042288 0.000132984 0.000141446 7 6 0.001108505 -0.000192503 -0.000371691 8 6 -0.000938489 0.000590741 0.000329528 9 1 -0.000002617 0.000051041 -0.000095408 10 6 -0.000440404 0.000548528 0.000791159 11 6 -0.000617837 0.000184303 0.000481080 12 1 -0.000213284 0.000116723 -0.000042338 13 1 -0.000402239 0.000128778 -0.000221505 14 1 -0.000325238 -0.000188541 -0.000168581 15 16 0.003520570 0.000411638 0.002712894 16 8 0.000695784 -0.000913965 -0.001858244 17 8 -0.002970005 0.000842871 -0.000502191 18 1 0.000154307 0.000154912 -0.000456614 19 1 0.000049572 -0.000039606 0.000011786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520570 RMS 0.000924405 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 = 0.000025569 at pt 32 Maximum DWI gradient std dev = 0.612598266 at pt 56 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26368 NET REACTION COORDINATE UP TO THIS POINT = 10.35115 # 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 0.732124 -1.135321 0.638837 2 6 0 -0.638544 -0.661291 0.343423 3 6 0 -0.874349 0.727423 0.276484 4 6 0 0.283510 1.657582 0.503186 5 1 0 -1.515088 -2.631467 0.156342 6 1 0 0.857688 -2.224456 0.502484 7 6 0 -1.687537 -1.558431 0.100186 8 6 0 -2.153627 1.204343 -0.041702 9 1 0 0.654603 1.625513 1.544926 10 6 0 -3.194028 0.303520 -0.287221 11 6 0 -2.960132 -1.074177 -0.213633 12 1 0 -2.338249 2.276359 -0.102641 13 1 0 -4.188620 0.675776 -0.533383 14 1 0 -3.773041 -1.772560 -0.404335 15 16 0 1.909602 -0.272633 -0.488479 16 8 0 1.347319 1.318630 -0.393800 17 8 0 3.209940 -0.386707 0.161094 18 1 0 1.012941 -0.950850 1.695619 19 1 0 0.064146 2.709984 0.230968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480104 0.000000 3 C 2.486337 1.410182 0.000000 4 C 2.831953 2.500576 1.502407 0.000000 5 H 2.742484 2.164468 3.421568 4.663818 0.000000 6 H 1.104796 2.169677 3.429960 3.924271 2.432188 7 C 2.514742 1.401574 2.432589 3.793438 1.088254 8 C 3.776867 2.434006 1.401872 2.538103 3.893634 9 H 2.906753 2.888826 2.180185 1.106328 4.975701 10 C 4.282817 2.803403 2.424534 3.814642 3.410240 11 C 3.789882 2.422923 2.799369 4.300877 2.156429 12 H 4.649359 3.423121 2.164703 2.761074 4.983113 13 H 5.372886 3.893530 3.412176 4.694504 4.308288 14 H 4.668061 3.408684 3.887910 5.389348 2.480006 15 S 1.844322 2.708536 3.055432 2.711698 4.208134 16 O 2.732522 2.899524 2.394706 1.432188 4.909103 17 O 2.632153 3.862573 4.235094 3.586103 5.231144 18 H 1.108907 2.153993 2.896966 2.959372 3.403642 19 H 3.924146 3.445565 2.193945 1.108952 5.570516 6 7 8 9 10 6 H 0.000000 7 C 2.661504 0.000000 8 C 4.595739 2.805404 0.000000 9 H 3.993769 4.208372 3.252834 0.000000 10 C 4.840527 2.426203 1.397925 4.462778 0.000000 11 C 4.051138 1.397313 2.423151 4.842227 1.399347 12 H 5.553155 3.894891 1.089503 3.477821 2.158360 13 H 5.911818 3.412991 2.159243 5.355201 1.090130 14 H 4.740272 2.156321 3.408218 5.911899 2.158490 15 S 2.428609 3.865127 4.346366 3.051675 5.139990 16 O 3.687346 4.210921 3.520463 2.081512 4.654636 17 O 3.004490 5.036063 5.598251 3.534653 6.456641 18 H 1.752070 3.194862 4.205984 2.605526 4.817021 19 H 5.005210 4.615720 2.694406 1.803109 4.083539 11 12 13 14 15 11 C 0.000000 12 H 3.409567 0.000000 13 H 2.161888 2.484205 0.000000 14 H 1.088544 4.306203 2.486706 0.000000 15 S 4.942906 4.968951 6.171694 5.877864 0.000000 16 O 4.930732 3.819088 5.574887 5.981108 1.690339 17 O 6.219552 6.159860 7.506655 7.141591 1.458026 18 H 4.409735 4.987895 5.888175 5.290618 2.456474 19 H 4.864545 2.463905 4.775799 5.934713 3.580408 16 17 18 19 16 O 0.000000 17 O 2.585622 0.000000 18 H 3.102905 2.738581 0.000000 19 H 1.993172 4.414793 4.055505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3601854 0.7018072 0.5759882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653591568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000736 -0.000039 -0.000317 Rot= 0.999999 -0.001121 -0.000362 0.000159 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775502720259E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001044932 -0.000095600 -0.000128967 2 6 0.000195973 0.000828122 -0.000575080 3 6 -0.003350535 0.000753373 0.000085910 4 6 0.000329173 0.000238011 -0.001133922 5 1 0.000126344 0.000041286 -0.000037252 6 1 0.000156540 0.000051041 0.000060440 7 6 -0.001842409 -0.000110300 -0.000485790 8 6 0.001800066 -0.001163750 0.000727215 9 1 0.000070746 -0.000149210 0.000086826 10 6 0.000005591 0.000562679 0.000912162 11 6 0.000325585 0.000330954 0.000221904 12 1 0.000240196 -0.000182664 0.000012333 13 1 0.000767098 -0.000329502 0.000013955 14 1 -0.000325865 -0.000317140 -0.000020531 15 16 0.000184947 -0.000939190 -0.002800222 16 8 -0.000538223 -0.000101921 0.000429469 17 8 0.001073003 0.000590964 0.002665298 18 1 -0.000233589 -0.000053849 -0.000062065 19 1 -0.000029573 0.000046698 0.000028317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350535 RMS 0.000884523 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 = 0.000028572 at pt 37 Maximum DWI gradient std dev = 0.751364171 at pt 54 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26206 NET REACTION COORDINATE UP TO THIS POINT = 10.61321 # 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 0.733743 -1.138398 0.623161 2 6 0 -0.638754 -0.660723 0.335922 3 6 0 -0.879649 0.727600 0.279399 4 6 0 0.283215 1.656451 0.497372 5 1 0 -1.516954 -2.630367 0.144517 6 1 0 0.857151 -2.226861 0.474060 7 6 0 -1.691829 -1.557540 0.096398 8 6 0 -2.152992 1.203630 -0.034472 9 1 0 0.657411 1.621140 1.538670 10 6 0 -3.196136 0.305711 -0.276615 11 6 0 -2.965900 -1.072408 -0.206803 12 1 0 -2.336618 2.276200 -0.090686 13 1 0 -4.189083 0.679192 -0.516922 14 1 0 -3.785983 -1.770099 -0.387387 15 16 0 1.915943 -0.275083 -0.497637 16 8 0 1.346333 1.314874 -0.397933 17 8 0 3.206171 -0.381204 0.186205 18 1 0 1.013606 -0.966998 1.681081 19 1 0 0.064837 2.708907 0.225680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481360 0.000000 3 C 2.490613 1.410202 0.000000 4 C 2.833722 2.499078 1.504170 0.000000 5 H 2.742391 2.165033 3.420570 4.662823 0.000000 6 H 1.105537 2.170161 3.432668 3.925564 2.430595 7 C 2.517252 1.403787 2.432076 3.793588 1.088051 8 C 3.775026 2.430211 1.395179 2.534366 3.890516 9 H 2.908442 2.886788 2.178699 1.107055 4.974620 10 C 4.282405 2.801678 2.419350 3.811750 3.408454 11 C 3.792170 2.424798 2.798011 4.301079 2.156411 12 H 4.647169 3.419102 2.158213 2.755618 4.980118 13 H 5.370069 3.889416 3.404237 4.688846 4.304760 14 H 4.674203 3.414519 3.889715 5.392811 2.484245 15 S 1.843664 2.714777 3.069933 2.717842 4.212423 16 O 2.726985 2.895185 2.399721 1.431246 4.904854 17 O 2.622436 3.857977 4.234625 3.576665 5.231480 18 H 1.107654 2.152569 2.901860 2.969363 3.395816 19 H 3.925199 3.444068 2.195567 1.108680 5.569246 6 7 8 9 10 6 H 0.000000 7 C 2.662314 0.000000 8 C 4.592149 2.802474 0.000000 9 H 3.997549 4.207503 3.247685 0.000000 10 C 4.838033 2.423589 1.397512 4.458188 0.000000 11 C 4.051180 1.396618 2.422987 4.840481 1.398962 12 H 5.549474 3.892083 1.089626 3.471040 2.157815 13 H 5.906917 3.408139 2.157187 5.348012 1.087740 14 H 4.744408 2.159794 3.410905 5.912186 2.160829 15 S 2.423772 3.874737 4.354004 3.053867 5.149711 16 O 3.680158 4.210172 3.519908 2.078182 4.654798 17 O 3.001200 5.038078 5.592944 3.512081 6.455663 18 H 1.751752 3.190508 4.205008 2.616412 4.813969 19 H 5.005124 4.615751 2.693011 1.805083 4.081862 11 12 13 14 15 11 C 0.000000 12 H 3.409201 0.000000 13 H 2.158808 2.482687 0.000000 14 H 1.091751 4.308274 2.485618 0.000000 15 S 4.955069 4.975835 6.179187 5.895692 0.000000 16 O 4.932646 3.818727 5.573067 5.988141 1.691851 17 O 6.223076 6.153127 7.503906 7.151800 1.464100 18 H 4.405870 4.988135 5.882953 5.287683 2.457594 19 H 4.865260 2.460551 4.771482 5.938532 3.585245 16 17 18 19 16 O 0.000000 17 O 2.583969 0.000000 18 H 3.104827 2.717562 0.000000 19 H 1.993603 4.406623 4.065788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3640351 0.7006537 0.5752844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0625182919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000897 -0.000820 -0.000732 Rot= 1.000000 -0.000748 -0.000375 0.000176 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776883939137E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539471 -0.000889092 -0.002025295 2 6 -0.001232225 -0.001345558 -0.000356893 3 6 0.004062275 -0.000684698 -0.000202294 4 6 0.000222227 -0.000842162 0.000318344 5 1 0.000030401 -0.000036572 0.000110027 6 1 -0.000110118 0.000100853 0.000366651 7 6 0.000703161 0.000466546 -0.000250243 8 6 -0.002760499 0.001550194 0.000276156 9 1 -0.000090482 0.000190208 0.000058149 10 6 -0.000573181 -0.000438168 0.000772561 11 6 -0.001018091 -0.000246790 0.000328673 12 1 -0.000087125 0.000103127 -0.000186045 13 1 -0.000396087 0.000208768 -0.000263333 14 1 0.001088049 0.000658771 -0.000026523 15 16 0.003154561 0.000413492 0.002630118 16 8 -0.000329036 -0.000286405 -0.001318317 17 8 -0.002457731 0.000825018 -0.000546263 18 1 0.000229473 0.000284851 0.000413524 19 1 0.000103896 -0.000032384 -0.000098997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062275 RMS 0.001093703 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 = 0.000031364 at pt 40 Maximum DWI gradient std dev = 0.768357692 at pt 53 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26361 NET REACTION COORDINATE UP TO THIS POINT = 10.87682 # 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 0.730656 -1.147817 0.607894 2 6 0 -0.641614 -0.665448 0.327153 3 6 0 -0.873744 0.724694 0.273907 4 6 0 0.287811 1.652118 0.493939 5 1 0 -1.522330 -2.631456 0.128816 6 1 0 0.851681 -2.234597 0.451163 7 6 0 -1.696305 -1.557762 0.089201 8 6 0 -2.157356 1.206859 -0.022646 9 1 0 0.665787 1.617172 1.533777 10 6 0 -3.202824 0.309906 -0.261111 11 6 0 -2.971341 -1.068627 -0.203382 12 1 0 -2.337921 2.279688 -0.073312 13 1 0 -4.197716 0.685888 -0.492850 14 1 0 -3.785669 -1.763780 -0.390979 15 16 0 1.923565 -0.272359 -0.492358 16 8 0 1.342066 1.312089 -0.411281 17 8 0 3.207771 -0.375050 0.193350 18 1 0 1.007832 -0.987648 1.671264 19 1 0 0.067278 2.705633 0.225576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481425 0.000000 3 C 2.488361 1.410395 0.000000 4 C 2.837029 2.502550 1.502577 0.000000 5 H 2.739826 2.163374 3.421324 4.664647 0.000000 6 H 1.104674 2.169687 3.430148 3.927637 2.428443 7 C 2.515400 1.401863 2.433172 3.795241 1.088418 8 C 3.779244 2.434207 1.402885 2.538494 3.893438 9 H 2.916613 2.894062 2.180355 1.106956 4.981226 10 C 4.283969 2.803064 2.425470 3.815254 3.409943 11 C 3.790676 2.423149 2.800664 4.302416 2.156947 12 H 4.650590 3.422229 2.163881 2.758638 4.982507 13 H 5.372426 3.891577 3.411482 4.693325 4.306846 14 H 4.666299 3.406924 3.887658 5.389311 2.479062 15 S 1.843913 2.721444 3.066955 2.711473 4.222013 16 O 2.731973 2.896709 2.392557 1.430558 4.903878 17 O 2.627759 3.862641 4.227847 3.567342 5.241125 18 H 1.110512 2.152003 2.902593 2.978739 3.388653 19 H 3.928780 3.446307 2.193623 1.109301 5.569626 6 7 8 9 10 6 H 0.000000 7 C 2.661082 0.000000 8 C 4.595914 2.805032 0.000000 9 H 4.005339 4.212658 3.249761 0.000000 10 C 4.839509 2.424975 1.397996 4.460574 0.000000 11 C 4.050113 1.396630 2.423443 4.843547 1.399025 12 H 5.552243 3.894111 1.089097 3.470435 2.159483 13 H 5.909045 3.410250 2.157677 5.350530 1.088520 14 H 4.736654 2.153708 3.407605 5.911936 2.157950 15 S 2.426839 3.885091 4.366077 3.042624 5.164530 16 O 3.682835 4.209303 3.522508 2.081749 4.656495 17 O 3.012564 5.045752 5.597649 3.496767 6.463082 18 H 1.751546 3.184385 4.207565 2.630777 4.811168 19 H 5.007201 4.615773 2.693870 1.803982 4.082884 11 12 13 14 15 11 C 0.000000 12 H 3.410183 0.000000 13 H 2.160118 2.484964 0.000000 14 H 1.086996 4.306567 2.486169 0.000000 15 S 4.967661 4.984857 6.195831 5.901692 0.000000 16 O 4.931178 3.820049 5.575658 5.979553 1.689731 17 O 6.230560 6.154140 7.512503 7.153895 1.459426 18 H 4.399395 4.991301 5.880632 5.275687 2.455904 19 H 4.864387 2.460843 4.773435 5.933043 3.581852 16 17 18 19 16 O 0.000000 17 O 2.587058 0.000000 18 H 3.120496 2.720154 0.000000 19 H 1.993147 4.399357 4.076148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3708520 0.6990551 0.5738667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9960308124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000310 -0.000223 -0.000884 Rot= 0.999999 -0.001382 -0.000505 0.000185 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778224989569E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343706 0.000004070 0.000551460 2 6 0.001212634 0.001367212 -0.000753809 3 6 -0.004144591 0.000369171 0.000302645 4 6 -0.000450000 0.000214839 -0.000402507 5 1 -0.000113054 0.000052409 0.000144786 6 1 0.000117491 -0.000039058 -0.000087442 7 6 -0.000732707 -0.000285033 -0.000602939 8 6 0.002705653 -0.001719222 0.000722484 9 1 -0.000015292 -0.000109364 -0.000159866 10 6 0.000669460 0.001077726 0.000824724 11 6 0.000729199 0.000395193 0.000269742 12 1 -0.000018766 -0.000078490 0.000013553 13 1 -0.000053556 -0.000021925 -0.000043938 14 1 -0.001065629 -0.000708558 -0.000118579 15 16 0.000227947 -0.000631121 -0.001877006 16 8 0.000425441 -0.000453753 -0.000326067 17 8 0.000276342 0.000645992 0.002073381 18 1 -0.000180648 -0.000000155 -0.000593052 19 1 0.000066371 -0.000079933 0.000062429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144591 RMS 0.000921440 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 = 0.000033043 at pt 44 Maximum DWI gradient std dev = 0.891145412 at pt 54 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26405 NET REACTION COORDINATE UP TO THIS POINT = 11.14087 # 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 0.730817 -1.153032 0.594618 2 6 0 -0.639770 -0.664916 0.318267 3 6 0 -0.878445 0.723816 0.278168 4 6 0 0.287214 1.649799 0.490285 5 1 0 -1.527686 -2.630638 0.118520 6 1 0 0.849281 -2.238791 0.419531 7 6 0 -1.697714 -1.556704 0.081480 8 6 0 -2.154913 1.205917 -0.013432 9 1 0 0.671238 1.611734 1.527093 10 6 0 -3.203792 0.313394 -0.249503 11 6 0 -2.973948 -1.066057 -0.200036 12 1 0 -2.337670 2.279537 -0.054990 13 1 0 -4.203599 0.692798 -0.465016 14 1 0 -3.796736 -1.760019 -0.379795 15 16 0 1.927801 -0.273636 -0.498836 16 8 0 1.340977 1.308417 -0.418692 17 8 0 3.202072 -0.368903 0.215725 18 1 0 1.009028 -1.006952 1.656374 19 1 0 0.068654 2.703392 0.223615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480924 0.000000 3 C 2.492473 1.409663 0.000000 4 C 2.839636 2.499359 1.503728 0.000000 5 H 2.740589 2.166185 3.420434 4.664141 0.000000 6 H 1.106147 2.169011 3.432501 3.929638 2.427782 7 C 2.514761 1.403781 2.431185 3.793247 1.087941 8 C 3.776480 2.430165 1.395286 2.532735 3.889728 9 H 2.918388 2.891909 2.179387 1.106298 4.981673 10 C 4.283000 2.802439 2.419529 3.810562 3.407653 11 C 3.790029 2.424446 2.797044 4.299719 2.154313 12 H 4.649746 3.419355 2.158843 2.753890 4.979558 13 H 5.373861 3.893302 3.407336 4.689973 4.306536 14 H 4.670830 3.413646 3.888287 5.390968 2.480903 15 S 1.844383 2.722715 3.077931 2.714680 4.228118 16 O 2.730901 2.891454 2.398584 1.432898 4.902447 17 O 2.620214 3.854593 4.224755 3.556254 5.243616 18 H 1.107279 2.150826 2.908189 2.989834 3.381756 19 H 3.930408 3.443301 2.195152 1.108575 5.568772 6 7 8 9 10 6 H 0.000000 7 C 2.658328 0.000000 8 C 4.591150 2.801806 0.000000 9 H 4.010603 4.211974 3.244231 0.000000 10 C 4.836182 2.423858 1.397309 4.456213 0.000000 11 C 4.046758 1.395980 2.422293 4.841582 1.399342 12 H 5.549515 3.891647 1.089856 3.464459 2.157249 13 H 5.908320 3.411507 2.159707 5.345744 1.090875 14 H 4.738525 2.158704 3.409777 5.913352 2.160463 15 S 2.422485 3.889394 4.369582 3.039401 5.171075 16 O 3.677916 4.206273 3.520794 2.080056 4.655494 17 O 3.012249 5.043491 5.588369 3.470984 6.458875 18 H 1.752920 3.179461 4.206610 2.643545 4.808693 19 H 5.007288 4.613965 2.691259 1.803851 4.079808 11 12 13 14 15 11 C 0.000000 12 H 3.408648 0.000000 13 H 2.162366 2.483456 0.000000 14 H 1.091273 4.307248 2.487793 0.000000 15 S 4.974369 4.990985 6.207190 5.915558 0.000000 16 O 4.929961 3.822015 5.578841 5.984389 1.689283 17 O 6.229134 6.146240 7.512296 7.160528 1.464049 18 H 4.394752 4.993012 5.878854 5.273373 2.454959 19 H 4.862679 2.459202 4.771672 5.935266 3.583442 16 17 18 19 16 O 0.000000 17 O 2.584485 0.000000 18 H 3.126823 2.700374 0.000000 19 H 1.994322 4.388321 4.087022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3745957 0.6988187 0.5738474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0419666379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000834 -0.000630 -0.000552 Rot= 0.999999 -0.001294 -0.000402 0.000182 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779372422442E-01 A.U. after 16 cycles NFock= 15 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008105 -0.000756172 -0.002346843 2 6 -0.001190738 -0.001513013 -0.000148430 3 6 0.004158329 -0.000446671 -0.000249092 4 6 0.000717851 -0.000557600 -0.000449098 5 1 0.000318134 -0.000090222 0.000007650 6 1 -0.000094196 0.000315534 0.000458119 7 6 0.000526537 0.000231717 -0.000156631 8 6 -0.003247506 0.001690742 0.000300003 9 1 0.000026189 0.000060400 0.000262778 10 6 -0.001594409 -0.000175264 0.000755179 11 6 -0.001627194 0.000370649 0.000077509 12 1 0.000026457 0.000013704 -0.000185108 13 1 0.001165422 -0.000435801 -0.000197410 14 1 0.000840611 0.000503324 0.000017521 15 16 0.002949780 -0.000006833 0.001970679 16 8 -0.001029534 -0.000238072 -0.000371001 17 8 -0.002204513 0.000784287 -0.000390857 18 1 0.000231686 0.000232216 0.000747170 19 1 0.000035198 0.000017076 -0.000102140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158329 RMS 0.001119232 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 = 0.000028767 at pt 44 Maximum DWI gradient std dev = 0.896794235 at pt 48 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26537 NET REACTION COORDINATE UP TO THIS POINT = 11.40624 # 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 0.729869 -1.159355 0.577561 2 6 0 -0.641995 -0.668581 0.308738 3 6 0 -0.873820 0.721947 0.273380 4 6 0 0.291819 1.646622 0.485914 5 1 0 -1.528345 -2.630872 0.098665 6 1 0 0.845272 -2.243100 0.400082 7 6 0 -1.701955 -1.556613 0.073834 8 6 0 -2.160623 1.209418 -0.001082 9 1 0 0.677987 1.606380 1.523402 10 6 0 -3.210477 0.317143 -0.235153 11 6 0 -2.982303 -1.062330 -0.192803 12 1 0 -2.339384 2.282933 -0.039049 13 1 0 -4.201679 0.694985 -0.457495 14 1 0 -3.804468 -1.754264 -0.371892 15 16 0 1.935730 -0.273064 -0.496135 16 8 0 1.336762 1.304461 -0.428079 17 8 0 3.202832 -0.364735 0.225833 18 1 0 1.004644 -1.024132 1.645876 19 1 0 0.070748 2.701455 0.223803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481599 0.000000 3 C 2.490712 1.410164 0.000000 4 C 2.841443 2.502712 1.502967 0.000000 5 H 2.737560 2.163408 3.420574 4.664753 0.000000 6 H 1.104228 2.167814 3.429700 3.929837 2.423897 7 C 2.515020 1.402604 2.432584 3.795479 1.088480 8 C 3.781647 2.434974 1.403145 2.538264 3.893270 9 H 2.923457 2.897103 2.180111 1.107757 4.985186 10 C 4.285660 2.804384 2.425373 3.814909 3.410542 11 C 3.792506 2.425619 2.801191 4.303366 2.158535 12 H 4.652942 3.422502 2.163831 2.757482 4.982191 13 H 5.369366 3.888159 3.407279 4.689047 4.303180 14 H 4.670717 3.412214 3.890591 5.392720 2.484070 15 S 1.841857 2.729271 3.078275 2.711468 4.232359 16 O 2.729473 2.889857 2.391243 1.429813 4.896238 17 O 2.621198 3.857705 4.219269 3.547844 5.247436 18 H 1.111343 2.150761 2.908809 2.997759 3.375131 19 H 3.932613 3.445629 2.193882 1.109165 5.568345 6 7 8 9 10 6 H 0.000000 7 C 2.658208 0.000000 8 C 4.595238 2.804802 0.000000 9 H 4.013519 4.215436 3.246434 0.000000 10 C 4.838126 2.425298 1.397547 4.458116 0.000000 11 C 4.049205 1.398107 2.423377 4.844079 1.398857 12 H 5.551563 3.893735 1.088959 3.464607 2.159072 13 H 5.902500 3.405969 2.153803 5.344692 1.083828 14 H 4.738670 2.158309 3.409273 5.914260 2.159225 15 S 2.423499 3.899375 4.384397 3.031956 5.186512 16 O 3.675949 4.203744 3.524636 2.081686 4.657188 17 O 3.019389 5.049813 5.594291 3.455983 6.465910 18 H 1.750225 3.174986 4.209528 2.653544 4.806717 19 H 5.007953 4.614771 2.693652 1.804684 4.081914 11 12 13 14 15 11 C 0.000000 12 H 3.409952 0.000000 13 H 2.155249 2.482906 0.000000 14 H 1.089404 4.307693 2.482726 0.000000 15 S 4.990191 5.001865 6.213406 5.929526 0.000000 16 O 4.930657 3.823978 5.571953 5.982576 1.688780 17 O 6.238412 6.147883 7.511107 7.168704 1.461227 18 H 4.390666 4.995816 5.872422 5.266122 2.453413 19 H 4.864233 2.460282 4.769038 5.935115 3.583885 16 17 18 19 16 O 0.000000 17 O 2.587669 0.000000 18 H 3.135911 2.698769 0.000000 19 H 1.994827 4.383089 4.095662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3811896 0.6969303 0.5723106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9723734530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.000495 -0.000654 -0.000720 Rot= 0.999999 -0.001226 -0.000482 0.000272 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780519923586E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119734 -0.000256900 0.000827283 2 6 0.000359077 0.001098834 -0.000752247 3 6 -0.003921252 0.000664987 0.000213974 4 6 -0.000789845 -0.000160963 0.000526098 5 1 -0.000263585 0.000147609 0.000118509 6 1 0.000164616 -0.000452011 -0.000185023 7 6 -0.001783813 0.000293648 -0.000422149 8 6 0.003478312 -0.001678786 0.000631687 9 1 -0.000132146 0.000036600 -0.000412038 10 6 0.002165832 0.000072909 0.000765246 11 6 0.001720192 -0.000926719 0.000285324 12 1 -0.000031403 -0.000004691 0.000022038 13 1 -0.002382311 0.000941989 -0.000140769 14 1 0.000148333 -0.000031757 -0.000022119 15 16 0.001086601 -0.000094127 -0.000980599 16 8 0.000861135 -0.000366808 -0.000918317 17 8 -0.000558748 0.000724795 0.001216534 18 1 -0.000201927 0.000148189 -0.000706346 19 1 0.000200664 -0.000156798 -0.000067085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921252 RMS 0.001037772 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 = 0.000031911 at pt 46 Maximum DWI gradient std dev = 1.059509642 at pt 47 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26382 NET REACTION COORDINATE UP TO THIS POINT = 11.67006 # 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 0.725300 -1.169526 0.563867 2 6 0 -0.644092 -0.668859 0.302560 3 6 0 -0.877503 0.720942 0.276337 4 6 0 0.291061 1.643301 0.483679 5 1 0 -1.538286 -2.629913 0.087069 6 1 0 0.837648 -2.252247 0.353810 7 6 0 -1.707329 -1.555289 0.069290 8 6 0 -2.154544 1.207279 0.006111 9 1 0 0.684594 1.600861 1.515962 10 6 0 -3.210981 0.319890 -0.221461 11 6 0 -2.981923 -1.060285 -0.193764 12 1 0 -2.336096 2.281900 -0.018193 13 1 0 -4.223712 0.707963 -0.402126 14 1 0 -3.803432 -1.750464 -0.373853 15 16 0 1.940083 -0.271490 -0.498005 16 8 0 1.336994 1.302946 -0.436307 17 8 0 3.198751 -0.357554 0.240336 18 1 0 1.001947 -1.054813 1.629812 19 1 0 0.074975 2.697845 0.221063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481277 0.000000 3 C 2.495099 1.409509 0.000000 4 C 2.847278 2.500680 1.503090 0.000000 5 H 2.735669 2.166045 3.420626 4.665208 0.000000 6 H 1.108617 2.169170 3.433307 3.935851 2.420505 7 C 2.512190 1.403797 2.431606 3.794240 1.087984 8 C 3.775420 2.426776 1.392975 2.529658 3.887206 9 H 2.929707 2.896442 2.179696 1.105567 4.988224 10 C 4.281285 2.800204 2.419455 3.809585 3.405061 11 C 3.785424 2.421777 2.796846 4.298922 2.150973 12 H 4.650084 3.416539 2.156579 2.749843 4.977297 13 H 5.380597 3.899474 3.414322 4.694963 4.311872 14 H 4.661139 3.407174 3.884798 5.386824 2.473210 15 S 1.846549 2.734368 3.085987 2.710978 4.243056 16 O 2.736355 2.891131 2.398038 1.433943 4.899851 17 O 2.623344 3.855933 4.216668 3.537979 5.256103 18 H 1.107217 2.149419 2.918481 3.016422 3.363596 19 H 3.936622 3.443602 2.195089 1.108027 5.568265 6 7 8 9 10 6 H 0.000000 7 C 2.653980 0.000000 8 C 4.587203 2.799246 0.000000 9 H 4.027464 4.216093 3.239639 0.000000 10 C 4.830965 2.421116 1.398323 4.453653 0.000000 11 C 4.038531 1.392414 2.422056 4.842334 1.399328 12 H 5.547029 3.889347 1.090120 3.455722 2.157828 13 H 5.911992 3.417123 2.167356 5.344885 1.099484 14 H 4.724500 2.151306 3.407557 5.911442 2.158839 15 S 2.421643 3.908142 4.382563 3.022915 5.192270 16 O 3.676008 4.206309 3.520756 2.079840 4.657964 17 O 3.029446 5.053063 5.582233 3.432724 6.461953 18 H 1.757561 3.166367 4.209145 2.676991 4.802685 19 H 5.010260 4.613978 2.690492 1.803267 4.080196 11 12 13 14 15 11 C 0.000000 12 H 3.408536 0.000000 13 H 2.170750 2.487524 0.000000 14 H 1.087959 4.305754 2.494252 0.000000 15 S 4.994087 5.003571 6.241866 5.932179 0.000000 16 O 4.929171 3.824234 5.592551 5.979230 1.687119 17 O 6.235623 6.137433 7.526024 7.165751 1.461779 18 H 4.381401 4.999210 5.877386 5.252644 2.453834 19 H 4.862124 2.458357 4.777730 5.931561 3.579474 16 17 18 19 16 O 0.000000 17 O 2.584810 0.000000 18 H 3.152798 2.691238 0.000000 19 H 1.992629 4.369646 4.114158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3850216 0.6968436 0.5722179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0128378392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "C:\G09W\Scratch\Exer3\exp3exoirc.chk" B after Tr= -0.001128 -0.000515 -0.000339 Rot= 0.999998 -0.001856 -0.000526 0.000186 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780003957438E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722724 -0.000927046 -0.002575712 2 6 0.000254866 -0.001740513 -0.000103563 3 6 0.005813589 -0.001532494 0.000111467 4 6 0.001440596 -0.000351510 -0.001057621 5 1 0.000412623 -0.000245528 0.000343644 6 1 -0.000176453 0.001448154 0.000881408 7 6 0.003756545 -0.000905192 -0.000542615 8 6 -0.006707302 0.002322060 0.000245764 9 1 -0.000022870 0.000051018 0.000609347 10 6 -0.004357937 0.002015025 0.000979211 11 6 -0.004111569 0.002553718 -0.000109083 12 1 -0.000070226 -0.000025839 -0.000424494 13 1 0.005384697 -0.002092395 -0.000221820 14 1 -0.000866685 -0.000395310 -0.000220601 15 16 0.000850853 -0.000531660 0.000001230 16 8 -0.001373587 -0.000562548 0.000354422 17 8 -0.000824709 0.000580610 0.000955173 18 1 0.000174525 0.000021232 0.000764246 19 1 -0.000299677 0.000318217 0.000009598 ------------------------------------------------------------------- Cartesian Forces: Max 0.006707302 RMS 0.001910156 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 = 0.000062990 at pt 83 Maximum DWI gradient std dev = 1.846872245 at pt 41 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.08371 NET REACTION COORDINATE UP TO THIS POINT = 11.75377 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000251 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07444 -11.75377 2 -0.07440 -11.67006 3 -0.07427 -11.40624 4 -0.07415 -11.14087 5 -0.07403 -10.87682 6 -0.07389 -10.61321 7 -0.07374 -10.35115 8 -0.07359 -10.08748 9 -0.07344 -9.82562 10 -0.07326 -9.56243 11 -0.07308 -9.29918 12 -0.07288 -9.03439 13 -0.07269 -8.77007 14 -0.07250 -8.50963 15 -0.07228 -8.25159 16 -0.07203 -7.99085 17 -0.07176 -7.72672 18 -0.07148 -7.46059 19 -0.07119 -7.19606 20 -0.07092 -6.94271 21 -0.07053 -6.68679 22 -0.07012 -6.42757 23 -0.06967 -6.16809 24 -0.06911 -5.90474 25 -0.06841 -5.63888 26 -0.06772 -5.37471 27 -0.06676 -5.10930 28 -0.06564 -4.84140 29 -0.06427 -4.57318 30 -0.06254 -4.30493 31 -0.06032 -4.03680 32 -0.05743 -3.76871 33 -0.05369 -3.50015 34 -0.04900 -3.23115 35 -0.04348 -2.96195 36 -0.03736 -2.69267 37 -0.03092 -2.42337 38 -0.02448 -2.15405 39 -0.01836 -1.88474 40 -0.01288 -1.61543 41 -0.00830 -1.34612 42 -0.00480 -1.07684 43 -0.00238 -0.80759 44 -0.00092 -0.53839 45 -0.00020 -0.26923 46 0.00000 0.00000 47 -0.00014 0.26916 48 -0.00050 0.53828 49 -0.00098 0.80753 50 -0.00151 1.07666 51 -0.00207 1.34553 52 -0.00264 1.61115 53 -0.00311 1.87119 54 -0.00361 2.13915 55 -0.00407 2.40811 56 -0.00451 2.67700 57 -0.00491 2.94591 58 -0.00528 3.21474 59 -0.00561 3.48351 60 -0.00592 3.75236 61 -0.00620 4.02125 62 -0.00647 4.29023 63 -0.00671 4.55922 64 -0.00693 4.82817 65 -0.00714 5.09690 66 -0.00733 5.36498 67 -0.00751 5.63223 68 -0.00767 5.89858 69 -0.00782 6.16392 70 -0.00796 6.42929 71 -0.00809 6.69354 72 -0.00821 6.95780 73 -0.00831 7.22197 74 -0.00842 7.48799 75 -0.00851 7.75445 76 -0.00861 8.02122 77 -0.00869 8.28812 78 -0.00877 8.55521 79 -0.00885 8.82282 80 -0.00892 9.09017 81 -0.00898 9.35715 82 -0.00905 9.62276 83 -0.00911 9.88662 84 -0.00913 9.98201 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725300 -1.169526 0.563867 2 6 0 -0.644092 -0.668859 0.302560 3 6 0 -0.877503 0.720942 0.276337 4 6 0 0.291061 1.643301 0.483679 5 1 0 -1.538286 -2.629913 0.087069 6 1 0 0.837648 -2.252247 0.353810 7 6 0 -1.707329 -1.555289 0.069290 8 6 0 -2.154544 1.207279 0.006111 9 1 0 0.684594 1.600861 1.515962 10 6 0 -3.210981 0.319890 -0.221461 11 6 0 -2.981923 -1.060285 -0.193764 12 1 0 -2.336096 2.281900 -0.018193 13 1 0 -4.223712 0.707963 -0.402126 14 1 0 -3.803432 -1.750464 -0.373853 15 16 0 1.940083 -0.271490 -0.498005 16 8 0 1.336994 1.302946 -0.436307 17 8 0 3.198751 -0.357554 0.240336 18 1 0 1.001947 -1.054813 1.629812 19 1 0 0.074975 2.697845 0.221063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481277 0.000000 3 C 2.495099 1.409509 0.000000 4 C 2.847278 2.500680 1.503090 0.000000 5 H 2.735669 2.166045 3.420626 4.665208 0.000000 6 H 1.108617 2.169170 3.433307 3.935851 2.420505 7 C 2.512190 1.403797 2.431606 3.794240 1.087984 8 C 3.775420 2.426776 1.392975 2.529658 3.887206 9 H 2.929707 2.896442 2.179696 1.105567 4.988224 10 C 4.281285 2.800204 2.419455 3.809585 3.405061 11 C 3.785424 2.421777 2.796846 4.298922 2.150973 12 H 4.650084 3.416539 2.156579 2.749843 4.977297 13 H 5.380597 3.899474 3.414322 4.694963 4.311872 14 H 4.661139 3.407174 3.884798 5.386824 2.473210 15 S 1.846549 2.734368 3.085987 2.710978 4.243056 16 O 2.736355 2.891131 2.398038 1.433943 4.899851 17 O 2.623344 3.855933 4.216668 3.537979 5.256103 18 H 1.107217 2.149419 2.918481 3.016422 3.363596 19 H 3.936622 3.443602 2.195089 1.108027 5.568265 6 7 8 9 10 6 H 0.000000 7 C 2.653980 0.000000 8 C 4.587203 2.799246 0.000000 9 H 4.027464 4.216093 3.239639 0.000000 10 C 4.830965 2.421116 1.398323 4.453653 0.000000 11 C 4.038531 1.392414 2.422056 4.842334 1.399328 12 H 5.547029 3.889347 1.090120 3.455722 2.157828 13 H 5.911992 3.417123 2.167356 5.344885 1.099484 14 H 4.724500 2.151306 3.407557 5.911442 2.158839 15 S 2.421643 3.908142 4.382563 3.022915 5.192270 16 O 3.676008 4.206309 3.520756 2.079840 4.657964 17 O 3.029446 5.053063 5.582233 3.432724 6.461953 18 H 1.757561 3.166367 4.209145 2.676991 4.802685 19 H 5.010260 4.613978 2.690492 1.803267 4.080196 11 12 13 14 15 11 C 0.000000 12 H 3.408536 0.000000 13 H 2.170750 2.487524 0.000000 14 H 1.087959 4.305754 2.494252 0.000000 15 S 4.994087 5.003571 6.241866 5.932179 0.000000 16 O 4.929171 3.824234 5.592551 5.979230 1.687119 17 O 6.235623 6.137433 7.526024 7.165751 1.461779 18 H 4.381401 4.999210 5.877386 5.252644 2.453834 19 H 4.862124 2.458357 4.777730 5.931561 3.579474 16 17 18 19 16 O 0.000000 17 O 2.584810 0.000000 18 H 3.152798 2.691238 0.000000 19 H 1.992629 4.369646 4.114158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3850216 0.6968436 0.5722179 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15759 -1.11528 -1.07239 -1.00442 -0.98359 Alpha occ. eigenvalues -- -0.91663 -0.87171 -0.80686 -0.78771 -0.71702 Alpha occ. eigenvalues -- -0.65384 -0.62192 -0.61195 -0.58695 -0.56310 Alpha occ. eigenvalues -- -0.54575 -0.53623 -0.52592 -0.51830 -0.49430 Alpha occ. eigenvalues -- -0.47920 -0.46781 -0.45938 -0.44877 -0.40695 Alpha occ. eigenvalues -- -0.39906 -0.36805 -0.36020 -0.32406 Alpha virt. eigenvalues -- -0.00692 -0.00352 0.00925 0.03140 0.04509 Alpha virt. eigenvalues -- 0.08252 0.11437 0.12169 0.13248 0.15599 Alpha virt. eigenvalues -- 0.16302 0.16778 0.17286 0.17513 0.18357 Alpha virt. eigenvalues -- 0.19002 0.19427 0.19863 0.20312 0.20774 Alpha virt. eigenvalues -- 0.21007 0.21322 0.21441 0.21623 0.22035 Alpha virt. eigenvalues -- 0.23060 0.23517 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609904 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106988 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012901 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845284 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809292 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206176 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.121514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866270 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167815 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.110572 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850431 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847234 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.781438 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.690058 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.795111 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.846243 Mulliken charges: 1 1 C -0.609904 2 C 0.090010 3 C -0.106988 4 C -0.012901 5 H 0.154716 6 H 0.190708 7 C -0.206176 8 C -0.121514 9 H 0.133730 10 C -0.167815 11 C -0.110572 12 H 0.149569 13 H 0.152766 14 H 0.146128 15 S 1.218562 16 O -0.568905 17 O -0.690058 18 H 0.204889 19 H 0.153757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214308 2 C 0.090010 3 C -0.106988 4 C 0.274586 7 C -0.051460 8 C 0.028055 10 C -0.015049 11 C 0.035555 15 S 1.218562 16 O -0.568905 17 O -0.690058 APT charges: 1 1 C -0.609904 2 C 0.090010 3 C -0.106988 4 C -0.012901 5 H 0.154716 6 H 0.190708 7 C -0.206176 8 C -0.121514 9 H 0.133730 10 C -0.167815 11 C -0.110572 12 H 0.149569 13 H 0.152766 14 H 0.146128 15 S 1.218562 16 O -0.568905 17 O -0.690058 18 H 0.204889 19 H 0.153757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.214308 2 C 0.090010 3 C -0.106988 4 C 0.274586 7 C -0.051460 8 C 0.028055 10 C -0.015049 11 C 0.035555 15 S 1.218562 16 O -0.568905 17 O -0.690058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2486 Y= -0.7625 Z= -0.2842 Tot= 4.3258 N-N= 3.410128378392D+02 E-N=-6.102040253054D+02 KE=-3.436771484353D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.106 -7.063 96.311 10.660 -2.351 29.950 This type of calculation cannot be archived. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 1 hours 52 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 18:22:17 2017.